# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_NCD-166
_database_code_depnum_ccdc_archive 'CCDC 2206369'
loop_
_audit_author_name
_audit_author_address
'Shengjun Deng'
;Nanchang University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N6 O5 Zn'
_chemical_formula_sum            'C30 H26 N6 O5 Zn'
_chemical_formula_weight         615.94
_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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   26.672(5)
_cell_length_b                   26.672(5)
_cell_length_c                   13.683(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8430(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4657
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.6246.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.728
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5205
_reflns_number_total             9930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9930
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1336P)²+2.9266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20
 1.5 with sigma of 0.02
 C19-C20A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) = Uanis(C20A)
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19(H19C,H19D), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C22(H22), C26(H26), C27(H27)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C20A(H20D,H20E,
 H20F)
;
_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 0.52752(3) 0.12907(3) 0.60381(4) 0.0417(2) Uani 1 1 d . . . . .
O1 O 0.55558(19) 0.14697(17) -0.2624(2) 0.0479(10) Uani 1 1 d . . . . .
O2 O 0.62144(19) 0.12279(17) -0.3015(3) 0.0522(11) Uani 1 1 d . . . . .
O3 O 0.7796(2) 0.2979(2) 0.0955(3) 0.0671(14) Uani 1 1 d . . . . .
O4 O 0.62968(19) 0.23775(16) 0.5432(3) 0.0521(11) Uani 1 1 d . . . . .
O5 O 0.57654(17) 0.14712(16) 0.4900(2) 0.0415(9) Uani 1 1 d . . . . .
N1 N 0.4675(2) 0.04800(19) 0.5664(3) 0.0394(11) Uani 1 1 d . . . . .
N2 N 0.3881(2) -0.0349(2) 0.5554(3) 0.0465(12) Uani 1 1 d . . . . .
N3 N 0.3114(3) -0.0870(2) 0.6595(4) 0.0655(16) Uani 1 1 d . . . . .
N4 N 0.2325(2) -0.1799(2) 0.6170(4) 0.0646(16) Uani 1 1 d . . . . .
N5 N 0.2283(2) -0.2241(2) 0.4683(4) 0.0606(15) Uani 1 1 d . . . . .
N6 N 0.1757(2) -0.3116(2) 0.4091(3) 0.0483(13) Uani 1 1 d . . . . .
C1 C 0.6013(3) 0.1451(2) -0.2466(4) 0.0432(15) Uani 1 1 d . . . . .
C2 C 0.6329(3) 0.1735(2) -0.1533(4) 0.0426(14) Uani 1 1 d . . . . .
C3 C 0.6874(3) 0.1797(3) -0.1355(4) 0.0491(16) Uani 1 1 d . . . . .
H3 H 0.7030 0.1645 -0.1792 0.059 Uiso 1 1 calc R . . . .
C4 C 0.7178(3) 0.2085(3) -0.0529(4) 0.0536(16) Uani 1 1 d . . . . .
H4 H 0.7545 0.2136 -0.0423 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6947(3) 0.2298(3) 0.0140(4) 0.0483(16) Uani 1 1 d . . . . .
C6 C 0.6410(3) 0.2224(3) -0.0027(4) 0.0538(17) Uani 1 1 d . . . . .
H6 H 0.6247 0.2353 0.0440 0.065 Uiso 1 1 calc R . . . .
C7 C 0.6096(3) 0.1961(3) -0.0881(4) 0.0481(15) Uani 1 1 d . . . . .
H7 H 0.5743 0.1938 -0.1004 0.058 Uiso 1 1 calc R . . . .
C8 C 0.7294(3) 0.2612(3) 0.1019(4) 0.0525(16) Uani 1 1 d . . . . .
C9 C 0.6989(2) 0.2461(3) 0.1990(4) 0.0448(15) Uani 1 1 d . . . . .
C10 C 0.7189(3) 0.2856(3) 0.2734(4) 0.0455(15) Uani 1 1 d . . . . .
H10 H 0.7504 0.3224 0.2631 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6922(2) 0.2707(2) 0.3644(4) 0.0410(14) Uani 1 1 d . . . . .
H11 H 0.7056 0.2979 0.4146 0.049 Uiso 1 1 calc R . . . .
C12 C 0.6458(2) 0.2157(2) 0.3809(3) 0.0387(13) Uani 1 1 d . . . . .
C13 C 0.6263(3) 0.1751(2) 0.3076(4) 0.0446(15) Uani 1 1 d . . . . .
H13 H 0.5960 0.1378 0.3190 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6525(3) 0.1907(3) 0.2160(3) 0.0483(16) Uani 1 1 d . . . . .
H14 H 0.6389 0.1637 0.1656 0.058 Uiso 1 1 calc R . . . .
C15 C 0.6164(3) 0.1999(3) 0.4788(4) 0.0399(14) Uani 1 1 d . . . . .
C16 C 0.4636(3) 0.0277(2) 0.4711(4) 0.0407(14) Uani 1 1 d . . . . .
H16 H 0.4905 0.0464 0.4215 0.049 Uiso 1 1 calc R . . . .
C17 C 0.4156(3) -0.0221(3) 0.4635(4) 0.0421(14) Uani 1 1 d . . . . .
H17 H 0.4021 -0.0450 0.4076 0.051 Uiso 1 1 calc R . . . .
C18 C 0.4216(3) 0.0106(2) 0.6137(4) 0.0435(14) Uani 1 1 d . . . . .
C19 C 0.4124(3) 0.0188(3) 0.7179(5) 0.069(2) Uani 1 1 d D U . . .
H19A H 0.3955 -0.0187 0.7497 0.083 Uiso 0.668(12) 1 calc R . P A 1
H19B H 0.4501 0.0430 0.7474 0.083 Uiso 0.668(12) 1 calc R . P A 1
H19C H 0.3730 0.0115 0.7214 0.083 Uiso 0.332(12) 1 calc R . P A 2
H19D H 0.4371 0.0599 0.7299 0.083 Uiso 0.332(12) 1 calc R . P A 2
C21 C 0.3340(3) -0.0859(2) 0.5752(4) 0.0414(14) Uani 1 1 d . . . . .
C22 C 0.3097(3) -0.1291(3) 0.5078(4) 0.0470(15) Uani 1 1 d . . . . .
H22 H 0.3271 -0.1268 0.4478 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2582(3) -0.1757(3) 0.5335(4) 0.0503(16) Uani 1 1 d . . . . .
C24 C 0.2622(3) -0.1351(3) 0.6805(5) 0.072(2) Uani 1 1 d . . . . .
C25 C 0.2326(4) -0.1408(4) 0.7772(6) 0.105(3) Uani 1 1 d . . . . .
H25A H 0.2200 -0.1128 0.7807 0.157 Uiso 1 1 calc GR . . . .
H25B H 0.2592 -0.1341 0.8295 0.157 Uiso 1 1 calc GR . . . .
H25C H 0.1997 -0.1790 0.7830 0.157 Uiso 1 1 calc GR . . . .
C26 C 0.2449(4) -0.2232(3) 0.3696(5) 0.100(3) Uani 1 1 d . . . . .
H26 H 0.2739 -0.1917 0.3361 0.120 Uiso 1 1 calc R . . . .
C27 C 0.2119(4) -0.2750(3) 0.3349(5) 0.106(4) Uani 1 1 d . . . . .
H27 H 0.2122 -0.2861 0.2706 0.127 Uiso 1 1 calc R . . . .
C28 C 0.1877(2) -0.2793(3) 0.4880(4) 0.0448(15) Uani 1 1 d . . . . .
C29 C 0.1552(3) -0.3009(3) 0.5814(5) 0.0581(18) Uani 1 1 d . . . . .
H29A H 0.1814 -0.2821 0.6356 0.070 Uiso 1 1 calc R . . . .
H29B H 0.1407 -0.3422 0.5866 0.070 Uiso 1 1 calc R . . . .
C30 C 0.1051(3) -0.2898(4) 0.5887(7) 0.103(3) Uani 1 1 d . . . . .
H30A H 0.0793 -0.3077 0.5346 0.155 Uiso 1 1 calc GR . . . .
H30B H 0.1195 -0.2488 0.5875 0.155 Uiso 1 1 calc GR . . . .
H30C H 0.0847 -0.3057 0.6488 0.155 Uiso 1 1 calc GR . . . .
C20 C 0.3787(7) 0.0425(7) 0.7394(12) 0.124(5) Uani 0.668(12) 1 d D U P A 1
H20A H 0.3956 0.0806 0.7116 0.186 Uiso 0.668(12) 1 calc GR . P A 1
H20B H 0.3760 0.0449 0.8090 0.186 Uiso 0.668(12) 1 calc GR . P A 1
H20C H 0.3406 0.0186 0.7127 0.186 Uiso 0.668(12) 1 calc GR . P A 1
C20A C 0.4194(14) -0.0100(13) 0.8052(17) 0.124(5) Uani 0.332(12) 1 d D U P A 2
H20D H 0.4039 -0.0505 0.7917 0.186 Uiso 0.332(12) 1 calc GR . P A 2
H20E H 0.3991 -0.0056 0.8594 0.186 Uiso 0.332(12) 1 calc GR . P A 2
H20F H 0.4597 0.0073 0.8210 0.186 Uiso 0.332(12) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.945(4) 1_556 ?
Zn1 O5 1.933(4) . ?
Zn1 N1 2.010(4) . ?
Zn1 N6 2.015(5) 6_556 ?
O1 Zn1 1.945(4) 1_554 ?
O1 C1 1.262(7) . ?
O2 C1 1.237(7) . ?
O3 C8 1.202(7) . ?
O4 C15 1.252(6) . ?
O5 C15 1.280(7) . ?
N1 C16 1.396(6) . ?
N1 C18 1.300(7) . ?
N2 C17 1.410(7) . ?
N2 C18 1.351(7) . ?
N2 C21 1.428(7) . ?
N3 C21 1.297(7) . ?
N3 C24 1.329(8) . ?
N4 C23 1.307(8) . ?
N4 C24 1.366(8) . ?
N5 C23 1.438(8) . ?
N5 C26 1.419(8) . ?
N5 C28 1.349(7) . ?
N6 Zn1 2.015(5) 5_556 ?
N6 C27 1.405(8) . ?
N6 C28 1.317(7) . ?
C1 C2 1.509(7) . ?
C2 C3 1.400(9) . ?
C2 C7 1.384(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(8) . ?
C5 C6 1.365(8) . ?
C5 C8 1.494(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.404(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.503(8) . ?
C9 C10 1.367(8) . ?
C9 C14 1.393(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(8) . ?
C12 C13 1.373(7) . ?
C12 C15 1.502(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(7) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.311(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.481(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.366(12) . ?
C19 C20A 1.482(18) . ?
C21 C22 1.360(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(8) . ?
C24 C25 1.509(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.300(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.488(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.511(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 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
O1 Zn1 N1 120.38(17) 1_556 . ?
O1 Zn1 N6 100.91(19) 1_556 6_556 ?
O5 Zn1 O1 124.61(17) . 1_556 ?
O5 Zn1 N1 97.96(17) . . ?
O5 Zn1 N6 106.13(17) . 6_556 ?
N1 Zn1 N6 104.95(19) . 6_556 ?
C1 O1 Zn1 114.3(3) . 1_554 ?
C15 O5 Zn1 117.2(3) . . ?
C16 N1 Zn1 121.3(4) . . ?
C18 N1 Zn1 129.5(4) . . ?
C18 N1 C16 108.0(5) . . ?
C17 N2 C21 123.7(5) . . ?
C18 N2 C17 106.2(5) . . ?
C18 N2 C21 130.1(5) . . ?
C21 N3 C24 116.0(6) . . ?
C23 N4 C24 115.5(6) . . ?
C26 N5 C23 123.2(5) . . ?
C28 N5 C23 129.7(5) . . ?
C28 N5 C26 106.4(5) . . ?
C27 N6 Zn1 123.4(5) . 5_556 ?
C28 N6 Zn1 129.2(4) . 5_556 ?
C28 N6 C27 106.3(5) . . ?
O1 C1 C2 115.7(5) . . ?
O2 C1 O1 125.2(5) . . ?
O2 C1 C2 119.2(6) . . ?
C3 C2 C1 119.5(5) . . ?
C7 C2 C1 120.3(6) . . ?
C7 C2 C3 120.1(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C8 119.3(6) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 C8 121.8(5) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(6) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 118.0(6) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
O3 C8 C5 121.5(5) . . ?
O3 C8 C9 121.0(5) . . ?
C5 C8 C9 117.5(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 C14 119.4(5) . . ?
C14 C9 C8 120.4(5) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C15 120.6(5) . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 C15 119.3(5) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(5) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.9(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O4 C15 O5 123.2(5) . . ?
O4 C15 C12 120.3(5) . . ?
O5 C15 C12 116.5(5) . . ?
N1 C16 H16 125.9 . . ?
C17 C16 N1 108.2(5) . . ?
C17 C16 H16 125.9 . . ?
N2 C17 H17 126.2 . . ?
C16 C17 N2 107.5(5) . . ?
C16 C17 H17 126.2 . . ?
N1 C18 N2 110.0(5) . . ?
N1 C18 C19 121.9(5) . . ?
N2 C18 C19 128.1(5) . . ?
C18 C19 H19A 107.8 . . ?
C18 C19 H19B 107.8 . . ?
C18 C19 H19C 105.1 . . ?
C18 C19 H19D 105.1 . . ?
C18 C19 C20A 128.7(13) . . ?
H19A C19 H19B 107.1 . . ?
H19C C19 H19D 105.9 . . ?
C20 C19 C18 118.2(10) . . ?
C20 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
C20A C19 H19C 105.1 . . ?
C20A C19 H19D 105.1 . . ?
N3 C21 N2 115.2(5) . . ?
N3 C21 C22 124.4(6) . . ?
C22 C21 N2 120.4(5) . . ?
C21 C22 H22 122.1 . . ?
C21 C22 C23 115.8(5) . . ?
C23 C22 H22 122.1 . . ?
N4 C23 N5 115.6(6) . . ?
N4 C23 C22 123.5(6) . . ?
C22 C23 N5 120.9(5) . . ?
N3 C24 N4 124.6(6) . . ?
N3 C24 C25 120.1(6) . . ?
N4 C24 C25 115.1(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26 126.6 . . ?
C27 C26 N5 106.9(6) . . ?
C27 C26 H26 126.6 . . ?
N6 C27 H27 125.1 . . ?
C26 C27 N6 109.8(6) . . ?
C26 C27 H27 125.1 . . ?
N5 C28 C29 126.0(6) . . ?
N6 C28 N5 110.5(5) . . ?
N6 C28 C29 123.1(5) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C28 C29 C30 112.4(7) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -14.7(7) 1_554 . . . ?
Zn1 O1 C1 C2 164.5(3) 1_554 . . . ?
Zn1 O5 C15 O4 9.7(7) . . . . ?
Zn1 O5 C15 C12 -167.6(3) . . . . ?
Zn1 N1 C16 C17 -169.7(4) . . . . ?
Zn1 N1 C18 N2 169.7(4) . . . . ?
Zn1 N1 C18 C19 -12.9(9) . . . . ?
Zn1 N6 C27 C26 -167.4(7) 5_556 . . . ?
Zn1 N6 C28 N5 169.3(4) 5_556 . . . ?
Zn1 N6 C28 C29 -16.9(9) 5_556 . . . ?
O1 C1 C2 C3 -172.4(5) . . . . ?
O1 C1 C2 C7 4.3(8) . . . . ?
O2 C1 C2 C3 6.9(8) . . . . ?
O2 C1 C2 C7 -176.5(5) . . . . ?
O3 C8 C9 C10 23.8(10) . . . . ?
O3 C8 C9 C14 -151.8(7) . . . . ?
N1 C16 C17 N2 -0.7(6) . . . . ?
N1 C18 C19 C20 96.7(11) . . . . ?
N1 C18 C19 C20A -103.6(19) . . . . ?
N2 C18 C19 C20 -86.5(11) . . . . ?
N2 C18 C19 C20A 73(2) . . . . ?
N2 C21 C22 C23 -179.8(5) . . . . ?
N3 C21 C22 C23 -0.2(10) . . . . ?
N5 C26 C27 N6 -3.3(12) . . . . ?
N5 C28 C29 C30 80.8(8) . . . . ?
N6 C28 C29 C30 -92.0(8) . . . . ?
C1 C2 C3 C4 176.4(5) . . . . ?
C1 C2 C7 C6 -179.5(5) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C3 C2 C7 C6 -2.9(8) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C3 C4 C5 C8 -179.4(6) . . . . ?
C4 C5 C6 C7 -2.8(10) . . . . ?
C4 C5 C8 O3 46.3(10) . . . . ?
C4 C5 C8 C9 -135.0(6) . . . . ?
C5 C6 C7 C2 4.5(9) . . . . ?
C5 C8 C9 C10 -154.9(6) . . . . ?
C5 C8 C9 C14 29.6(9) . . . . ?
C6 C5 C8 O3 -132.6(7) . . . . ?
C6 C5 C8 C9 46.1(9) . . . . ?
C7 C2 C3 C4 -0.2(9) . . . . ?
C8 C5 C6 C7 176.1(6) . . . . ?
C8 C9 C10 C11 -177.1(6) . . . . ?
C8 C9 C14 C13 175.8(6) . . . . ?
C9 C10 C11 C12 1.0(9) . . . . ?
C10 C9 C14 C13 0.3(10) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C10 C11 C12 C15 -179.2(5) . . . . ?
C11 C12 C13 C14 -2.1(9) . . . . ?
C11 C12 C15 O4 7.3(8) . . . . ?
C11 C12 C15 O5 -175.4(5) . . . . ?
C12 C13 C14 C9 1.6(9) . . . . ?
C13 C12 C15 O4 -172.8(5) . . . . ?
C13 C12 C15 O5 4.6(8) . . . . ?
C14 C9 C10 C11 -1.5(9) . . . . ?
C15 C12 C13 C14 177.9(5) . . . . ?
C16 N1 C18 N2 2.0(7) . . . . ?
C16 N1 C18 C19 179.4(6) . . . . ?
C17 N2 C18 N1 -2.4(7) . . . . ?
C17 N2 C18 C19 -179.6(7) . . . . ?
C17 N2 C21 N3 -171.2(6) . . . . ?
C17 N2 C21 C22 8.5(9) . . . . ?
C18 N1 C16 C17 -0.8(7) . . . . ?
C18 N2 C17 C16 1.9(7) . . . . ?
C18 N2 C21 N3 5.9(9) . . . . ?
C18 N2 C21 C22 -174.4(6) . . . . ?
C21 N2 C17 C16 179.6(5) . . . . ?
C21 N2 C18 N1 -179.9(5) . . . . ?
C21 N2 C18 C19 2.9(11) . . . . ?
C21 N3 C24 N4 -5.8(12) . . . . ?
C21 N3 C24 C25 179.5(8) . . . . ?
C21 C22 C23 N4 0.4(10) . . . . ?
C21 C22 C23 N5 -179.9(6) . . . . ?
C23 N4 C24 N3 5.9(12) . . . . ?
C23 N4 C24 C25 -179.1(7) . . . . ?
C23 N5 C26 C27 174.9(8) . . . . ?
C23 N5 C28 N6 -173.3(6) . . . . ?
C23 N5 C28 C29 13.1(11) . . . . ?
C24 N3 C21 N2 -177.6(6) . . . . ?
C24 N3 C21 C22 2.8(10) . . . . ?
C24 N4 C23 N5 177.3(6) . . . . ?
C24 N4 C23 C22 -3.0(10) . . . . ?
C26 N5 C23 N4 169.9(7) . . . . ?
C26 N5 C23 C22 -9.8(11) . . . . ?
C26 N5 C28 N6 -3.4(8) . . . . ?
C26 N5 C28 C29 -176.9(7) . . . . ?
C27 N6 C28 N5 1.4(8) . . . . ?
C27 N6 C28 C29 175.2(7) . . . . ?
C28 N5 C23 N4 -21.7(11) . . . . ?
C28 N5 C23 C22 158.6(7) . . . . ?
C28 N5 C26 C27 4.1(10) . . . . ?
C28 N6 C27 C26 1.3(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.268 -0.648 -0.250 4962.8 1311.0 ?
2 0.333 0.667 0.183 96.9 21.4 ?
3 0.667 0.333 0.817 96.9 22.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NCD-167
_database_code_depnum_ccdc_archive 'CCDC 2206383'
loop_
_audit_author_name
_audit_author_address
'Shengjun Deng'
;Nanchang University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N6 O5 Zn'
_chemical_formula_sum            'C29 H26 N6 O5 Zn'
_chemical_formula_weight         603.93
_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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   26.7528(12)
_cell_length_b                   26.7528(12)
_cell_length_c                   13.4196(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8317.8(11)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0492 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.9181.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         0.879
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6299
_reflns_number_total             9782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.043
_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)+(0.1096P)²+4.0346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C19
 1.5 with sigma of 0.02
 C18-C19A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19A) = Uanis(C19)
4. Others
 Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C18(H18A,H18B), C18(H18C,H18D)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C10(H10), C9(H9), C7(H7), C12(H12), C21(H21), C4(H4),
 C3(H3), C13(H13), C6(H6), C26(H26), C25(H25)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C19A(H19D,H19E,
 H19F)
;
_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 0.13091(2) 0.52964(2) 0.90483(3) 0.02730(17) Uani 1 1 d . . . . .
O2 O 0.14602(12) 0.57700(12) 0.02370(18) 0.0305(7) Uani 1 1 d . . . . .
O5 O 0.15004(12) 0.55738(13) 0.76946(19) 0.0350(7) Uani 1 1 d . . . . .
O4 O 0.12469(12) 0.62226(14) 0.80247(19) 0.0399(8) Uani 1 1 d . . . . .
O3 O 0.26843(13) 0.72761(13) 0.40542(18) 0.0422(8) Uani 1 1 d . . . . .
O1 O 0.23501(12) 0.62956(14) -0.0339(2) 0.0452(8) Uani 1 1 d . . . . .
N1 N 0.05028(14) 0.46972(14) 0.9392(2) 0.0276(8) Uani 1 1 d . . . . .
N2 N -0.03433(13) 0.38987(14) 0.9472(2) 0.0286(8) Uani 1 1 d . . . . .
N6 N -0.31093(15) 0.17610(15) 1.0846(2) 0.0368(9) Uani 1 1 d . . . . .
N3 N -0.08477(15) 0.31342(16) 0.8366(3) 0.0403(9) Uani 1 1 d . . . . .
N5 N -0.22301(15) 0.23108(16) 1.0267(2) 0.0421(10) Uani 1 1 d . . . . .
N4 N -0.17779(16) 0.23450(16) 0.8767(3) 0.0455(10) Uani 1 1 d . . . . .
C14 C 0.14812(17) 0.60310(19) 0.7498(3) 0.0293(10) Uani 1 1 d . . . . .
C15 C 0.02903(16) 0.46314(18) 1.0356(3) 0.0271(9) Uani 1 1 d . . . . .
H15 H 0.0480 0.4892 1.0890 0.033 Uiso 1 1 calc R . . . .
C5 C 0.24902(17) 0.69918(18) 0.3149(3) 0.0315(10) Uani 1 1 d . . . . .
C1 C 0.19903(17) 0.61703(17) 0.0320(3) 0.0246(9) Uani 1 1 d . . . . .
C16 C -0.02233(17) 0.41452(18) 1.0420(3) 0.0291(9) Uani 1 1 d . . . . .
H16 H -0.0459 0.3998 1.0997 0.035 Uiso 1 1 calc R . . . .
C11 C 0.17983(17) 0.63559(19) 0.6580(3) 0.0305(10) Uani 1 1 d . . . . .
C2 C 0.21563(17) 0.64713(17) 0.1300(3) 0.0244(9) Uani 1 1 d . . . . .
C20 C -0.08405(17) 0.33592(18) 0.9245(3) 0.0294(9) Uani 1 1 d . . . . .
C10 C 0.18244(18) 0.68725(19) 0.6332(3) 0.0355(10) Uani 1 1 d . . . . .
H10 H 0.1639 0.7019 0.6748 0.043 Uiso 1 1 calc R . . . .
C9 C 0.21137(19) 0.71767(19) 0.5493(3) 0.0380(11) Uani 1 1 d . . . . .
H9 H 0.2127 0.7528 0.5324 0.046 Uiso 1 1 calc R . . . .
C7 C 0.17628(17) 0.62988(18) 0.2078(3) 0.0298(9) Uani 1 1 d . . . . .
H7 H 0.1378 0.5995 0.1976 0.036 Uiso 1 1 calc R . . . .
C12 C 0.20858(18) 0.61509(19) 0.5978(3) 0.0348(10) Uani 1 1 d . . . . .
H12 H 0.2080 0.5804 0.6149 0.042 Uiso 1 1 calc R . . . .
C21 C -0.12930(17) 0.31153(18) 0.9915(3) 0.0313(10) Uani 1 1 d . . . . .
H21 H -0.1291 0.3295 1.0528 0.038 Uiso 1 1 calc R . . . .
C27 C -0.27839(17) 0.18905(17) 1.0041(3) 0.0297(9) Uani 1 1 d . . . . .
C4 C 0.28888(18) 0.71730(17) 0.2393(3) 0.0294(9) Uani 1 1 d . . . . .
H4 H 0.3275 0.7471 0.2506 0.035 Uiso 1 1 calc R . . . .
C3 C 0.27224(17) 0.69188(17) 0.1470(3) 0.0284(9) Uani 1 1 d . . . . .
H3 H 0.2995 0.7048 0.0941 0.034 Uiso 1 1 calc R . . . .
C8 C 0.23864(18) 0.69573(19) 0.4899(3) 0.0363(11) Uani 1 1 d . . . . .
C17 C 0.01143(18) 0.42515(18) 0.8862(3) 0.0327(10) Uani 1 1 d . . . . .
C22 C -0.17453(18) 0.25940(18) 0.9623(3) 0.0354(10) Uani 1 1 d . . . . .
C13 C 0.23772(19) 0.6454(2) 0.5136(3) 0.0401(11) Uani 1 1 d . . . . .
H13 H 0.2570 0.6314 0.4724 0.048 Uiso 1 1 calc R . . . .
C28 C -0.29997(19) 0.1599(2) 0.9071(3) 0.0395(11) Uani 1 1 d . . . . .
H28A H -0.2802 0.1880 0.8527 0.047 Uiso 1 1 calc R . . . .
H28B H -0.3418 0.1461 0.9020 0.047 Uiso 1 1 calc R . . . .
C6 C 0.19261(19) 0.65655(19) 0.3004(3) 0.0378(11) Uani 1 1 d . . . . .
H6 H 0.1653 0.6455 0.3529 0.045 Uiso 1 1 calc R . . . .
C18 C 0.0190(2) 0.4180(2) 0.7780(4) 0.0619(17) Uani 1 1 d D . . . .
H18A H 0.0437 0.4566 0.7483 0.074 Uiso 0.689(8) 1 calc R . P A 1
H18B H -0.0192 0.4008 0.7451 0.074 Uiso 0.689(8) 1 calc R . P A 1
H18C H 0.0607 0.4381 0.7626 0.074 Uiso 0.311(8) 1 calc R . P A 2
H18D H 0.0031 0.3764 0.7638 0.074 Uiso 0.311(8) 1 calc R . P A 2
C23 C -0.1325(2) 0.2634(2) 0.8168(4) 0.0506(13) Uani 1 1 d . . . . .
C26 C -0.2760(2) 0.2105(3) 1.1616(3) 0.077(2) Uani 1 1 d . . . . .
H26 H -0.2880 0.2088 1.2288 0.093 Uiso 1 1 calc R . . . .
C25 C -0.2236(2) 0.2461(3) 1.1273(3) 0.079(2) Uani 1 1 d . . . . .
H25 H -0.1925 0.2760 1.1634 0.095 Uiso 1 1 calc R . . . .
C29 C -0.2897(2) 0.1084(2) 0.8943(5) 0.0634(16) Uani 1 1 d . . . . .
H29A H -0.3055 0.0896 0.8302 0.095 Uiso 1 1 calc GR . . . .
H29B H -0.3090 0.0807 0.9484 0.095 Uiso 1 1 calc GR . . . .
H29C H -0.2482 0.1223 0.8963 0.095 Uiso 1 1 calc GR . . . .
C24 C -0.1357(3) 0.2369(3) 0.7122(4) 0.088(2) Uani 1 1 d . . . . .
H24A H -0.1334 0.2639 0.6606 0.133 Uiso 1 1 calc GR . . . .
H24B H -0.1722 0.2005 0.7058 0.133 Uiso 1 1 calc GR . . . .
H24C H -0.1034 0.2296 0.7044 0.133 Uiso 1 1 calc GR . . . .
C19 C 0.0452(4) 0.3809(5) 0.7558(7) 0.099(3) Uani 0.689(8) 1 d D U P A 1
H19A H 0.0867 0.4027 0.7698 0.149 Uiso 0.689(8) 1 calc GR . P A 1
H19B H 0.0391 0.3695 0.6855 0.149 Uiso 0.689(8) 1 calc GR . P A 1
H19C H 0.0270 0.3463 0.7977 0.149 Uiso 0.689(8) 1 calc GR . P A 1
C19A C -0.0086(8) 0.4399(10) 0.7128(14) 0.099(3) Uani 0.311(8) 1 d D U P A 2
H19D H -0.0502 0.4196 0.7259 0.149 Uiso 0.311(8) 1 calc GR . P A 2
H19E H -0.0017 0.4338 0.6433 0.149 Uiso 0.311(8) 1 calc GR . P A 2
H19F H 0.0075 0.4813 0.7249 0.149 Uiso 0.311(8) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.950(3) 1_556 ?
Zn1 O5 1.932(3) . ?
Zn1 N1 1.994(3) . ?
Zn1 N6 2.039(4) 5_557 ?
O2 Zn1 1.950(3) 1_554 ?
O2 C1 1.285(5) . ?
O5 C14 1.277(5) . ?
O4 C14 1.215(5) . ?
O3 C5 1.389(4) . ?
O3 C8 1.403(5) . ?
O1 C1 1.224(4) . ?
N1 C15 1.389(5) . ?
N1 C17 1.330(5) . ?
N2 C16 1.395(5) . ?
N2 C20 1.423(5) . ?
N2 C17 1.380(5) . ?
N6 Zn1 2.039(4) 6_557 ?
N6 C27 1.321(5) . ?
N6 C26 1.388(6) . ?
N3 C20 1.320(5) . ?
N3 C23 1.335(6) . ?
N5 C27 1.373(5) . ?
N5 C22 1.421(5) . ?
N5 C25 1.412(6) . ?
N4 C22 1.309(5) . ?
N4 C23 1.333(6) . ?
C14 C11 1.502(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.342(5) . ?
C5 C4 1.373(5) . ?
C5 C6 1.377(6) . ?
C1 C2 1.489(5) . ?
C16 H16 0.9500 . ?
C11 C10 1.389(6) . ?
C11 C12 1.402(6) . ?
C2 C7 1.387(5) . ?
C2 C3 1.402(5) . ?
C20 C21 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(6) . ?
C27 C28 1.477(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.375(5) . ?
C3 H3 0.9500 . ?
C8 C13 1.373(6) . ?
C17 C18 1.492(6) . ?
C13 H13 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.543(7) . ?
C6 H6 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C19 1.506(10) . ?
C18 C19A 1.444(16) . ?
C23 C24 1.555(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.322(7) . ?
C25 H25 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

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 N1 97.05(12) 1_556 . ?
O2 Zn1 N6 108.56(12) 1_556 5_557 ?
O5 Zn1 O2 126.20(12) . 1_556 ?
O5 Zn1 N1 119.90(12) . . ?
O5 Zn1 N6 99.37(13) . 5_557 ?
N1 Zn1 N6 103.88(14) . 5_557 ?
C1 O2 Zn1 113.3(2) . 1_554 ?
C14 O5 Zn1 115.6(3) . . ?
C5 O3 C8 115.5(3) . . ?
C15 N1 Zn1 121.8(3) . . ?
C17 N1 Zn1 130.0(3) . . ?
C17 N1 C15 107.3(3) . . ?
C16 N2 C20 123.5(3) . . ?
C17 N2 C16 107.6(3) . . ?
C17 N2 C20 128.8(3) . . ?
C27 N6 Zn1 128.7(3) . 6_557 ?
C27 N6 C26 107.4(4) . . ?
C26 N6 Zn1 122.3(3) . 6_557 ?
C20 N3 C23 115.1(4) . . ?
C27 N5 C22 128.8(3) . . ?
C27 N5 C25 106.4(4) . . ?
C25 N5 C22 124.6(4) . . ?
C22 N4 C23 115.1(4) . . ?
O5 C14 C11 116.2(4) . . ?
O4 C14 O5 124.1(4) . . ?
O4 C14 C11 119.6(4) . . ?
N1 C15 H15 125.1 . . ?
C16 C15 N1 109.8(3) . . ?
C16 C15 H15 125.1 . . ?
C4 C5 O3 116.2(3) . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 O3 122.2(3) . . ?
O2 C1 C2 115.7(3) . . ?
O1 C1 O2 123.7(3) . . ?
O1 C1 C2 120.6(4) . . ?
N2 C16 H16 126.8 . . ?
C15 C16 N2 106.4(3) . . ?
C15 C16 H16 126.8 . . ?
C10 C11 C14 120.3(4) . . ?
C10 C11 C12 119.1(4) . . ?
C12 C11 C14 120.5(4) . . ?
C7 C2 C1 120.9(4) . . ?
C7 C2 C3 118.5(3) . . ?
C3 C2 C1 120.6(3) . . ?
N3 C20 N2 116.5(3) . . ?
N3 C20 C21 123.8(4) . . ?
C21 C20 N2 119.6(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.5(4) . . ?
C8 C9 H9 120.8 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C20 C21 H21 122.8 . . ?
C22 C21 C20 114.5(4) . . ?
C22 C21 H21 122.8 . . ?
N6 C27 N5 109.5(3) . . ?
N6 C27 C28 123.3(4) . . ?
N5 C27 C28 127.1(4) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C9 C8 O3 117.7(4) . . ?
C13 C8 O3 120.7(4) . . ?
C13 C8 C9 121.6(4) . . ?
N1 C17 N2 108.9(3) . . ?
N1 C17 C18 122.7(4) . . ?
N2 C17 C18 128.3(4) . . ?
N4 C22 N5 116.8(4) . . ?
N4 C22 C21 124.7(4) . . ?
C21 C22 N5 118.4(4) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 C12 119.5(4) . . ?
C8 C13 H13 120.2 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.8(4) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 H18C 108.7 . . ?
C17 C18 H18D 108.7 . . ?
C17 C18 C19 114.5(6) . . ?
H18A C18 H18B 107.6 . . ?
H18C C18 H18D 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C19A C18 C17 114.1(9) . . ?
C19A C18 H18C 108.7 . . ?
C19A C18 H18D 108.7 . . ?
N3 C23 C24 116.4(4) . . ?
N4 C23 N3 126.7(4) . . ?
N4 C23 C24 116.9(4) . . ?
N6 C26 H26 125.1 . . ?
C25 C26 N6 109.7(4) . . ?
C25 C26 H26 125.1 . . ?
N5 C25 H25 126.6 . . ?
C26 C25 N5 106.7(4) . . ?
C26 C25 H25 126.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
