# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1960917'
loop_
_audit_author_name
_audit_author_address
'Zhichao Shao'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 N3 O4 Zn, C3 H7 N O, 0.5(H2 O)'
_chemical_formula_sum            'C31 H26 N4 O5.50 Zn'
_chemical_formula_weight         607.93
_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      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                   10.4072(8)
_cell_length_b                   11.4334(8)
_cell_length_c                   12.9954(9)
_cell_angle_alpha                99.827(3)
_cell_angle_beta                 98.033(3)
_cell_angle_gamma                113.779(2)
_cell_volume                     1356.47(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.508
_cell_measurement_theta_min      2.198
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       ?
_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                5381
_reflns_number_total             6235
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.030
_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)+(0.0740P)²+1.4148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5)
3.a Riding coordinates:
 O6(H6A,H6B)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C19(H19), C9(H9), C12(H12), C22(H22), C10(H10), C20(H20), C3(H3),
 C7(H7), C4(H4), C17(H17), C28(H28), C25(H25), C18(H18), C27(H27), C26(H26),
 C29(H29)
3.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.64000(3) 0.55565(3) -0.09813(2) 0.02845(11) Uani 1 1 d . . . . .
O3 O 0.5726(2) 0.5273(2) 0.16911(17) 0.0433(5) Uani 1 1 d . . . . .
O4 O 0.7153(2) 0.6137(2) 0.06224(15) 0.0416(5) Uani 1 1 d . . . . .
O2 O 0.7019(3) 0.5575(2) 0.75621(18) 0.0479(5) Uani 1 1 d . . . . .
N2 N 0.6438(3) 0.3686(2) -0.09645(18) 0.0342(5) Uani 1 1 d . . . . .
O1 O 0.8934(3) 0.6409(3) 0.88756(18) 0.0572(6) Uani 1 1 d . . . . .
N3 N 0.6433(3) -0.2510(2) -0.0915(2) 0.0410(6) Uani 1 1 d . . . . .
N1 N 1.1681(3) 0.6920(3) 0.4784(2) 0.0503(7) Uani 1 1 d . . . . .
C14 C 0.6936(3) 0.5832(2) 0.1485(2) 0.0310(5) Uani 1 1 d . . . . .
C24 C 0.6478(3) -0.0043(3) -0.0930(2) 0.0397(6) Uani 1 1 d . . . . .
C23 C 0.7608(3) 0.3616(3) -0.0463(2) 0.0371(6) Uani 1 1 d . . . . .
H23 H 0.841758 0.440153 -0.011677 0.045 Uiso 1 1 calc R . . . .
C19 C 0.5292(4) 0.2540(3) -0.1471(3) 0.0479(8) Uani 1 1 d . . . . .
H19 H 0.447198 0.256530 -0.183476 0.057 Uiso 1 1 calc R . . . .
C9 C 1.0815(3) 0.6828(4) 0.2863(3) 0.0499(8) Uani 1 1 d . . . . .
H9 H 1.170639 0.705629 0.268791 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6485(3) 0.1257(3) -0.0945(2) 0.0372(6) Uani 1 1 d . . . . .
C1 C 0.8379(4) 0.6099(3) 0.7902(2) 0.0435(7) Uani 1 1 d . . . . .
C12 C 0.8099(3) 0.6125(3) 0.3391(2) 0.0434(7) Uani 1 1 d . . . . .
H12 H 0.720107 0.587618 0.355870 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8237(3) 0.6191(3) 0.2353(2) 0.0385(6) Uani 1 1 d . . . . .
C13 C 0.9321(3) 0.6434(3) 0.4180(2) 0.0447(7) Uani 1 1 d . . . . .
C8 C 1.0660(3) 0.6747(4) 0.3899(3) 0.0460(7) Uani 1 1 d . . . . .
C22 C 0.7681(3) 0.2445(3) -0.0432(2) 0.0371(6) Uani 1 1 d . . . . .
H22 H 0.852043 0.244871 -0.007150 0.045 Uiso 1 1 calc R . . . .
C10 C 0.9593(3) 0.6554(3) 0.2105(2) 0.0442(7) Uani 1 1 d . . . . .
H10 H 0.967152 0.661237 0.140951 0.053 Uiso 1 1 calc R . . . .
C20 C 0.5273(4) 0.1326(3) -0.1478(3) 0.0500(8) Uani 1 1 d . . . . .
H20 H 0.445229 0.055620 -0.183810 0.060 Uiso 1 1 calc R . . . .
C3 C 1.0761(4) 0.6650(4) 0.7413(3) 0.0514(8) Uani 1 1 d . . . . .
H3 H 1.115106 0.672620 0.812427 0.062 Uiso 1 1 calc R . . . .
C2 C 0.9296(3) 0.6331(3) 0.7101(2) 0.0433(7) Uani 1 1 d . . . . .
C7 C 0.8698(3) 0.6226(3) 0.6040(2) 0.0445(7) Uani 1 1 d . . . . .
H7 H 0.772122 0.600453 0.582381 0.053 Uiso 1 1 calc R . . . .
C15 C 1.3173(3) 0.7214(4) 0.4788(3) 0.0552(9) Uani 1 1 d . . . . .
H15A H 1.321036 0.670327 0.412494 0.066 Uiso 1 1 calc R . . . .
H15B H 1.356156 0.694257 0.537676 0.066 Uiso 1 1 calc R . . . .
C6 C 0.9567(3) 0.6454(4) 0.5309(2) 0.0450(7) Uani 1 1 d . . . . .
C16 C 1.4110(3) 0.8663(4) 0.4901(2) 0.0518(9) Uani 1 1 d . . . . .
C5 C 1.1039(3) 0.6754(4) 0.5647(2) 0.0472(8) Uani 1 1 d . . . . .
C4 C 1.1646(3) 0.6854(4) 0.6700(3) 0.0538(9) Uani 1 1 d . . . . .
H4 H 1.261618 0.705177 0.691670 0.065 Uiso 1 1 calc R . . . .
C17 C 1.3923(4) 0.9642(5) 0.5542(3) 0.0720(12) Uani 1 1 d . . . . .
H17 H 1.319840 0.941017 0.591883 0.086 Uiso 1 1 calc R . . . .
C28 C 0.7349(6) -0.0208(4) -0.0116(3) 0.0776(15) Uani 1 1 d . . . . .
H28 H 0.797242 0.051101 0.044787 0.093 Uiso 1 1 calc R . . . .
C25 C 0.5599(5) -0.1155(4) -0.1710(4) 0.0853(17) Uani 1 1 d . . . . .
H25 H 0.498074 -0.110891 -0.227526 0.102 Uiso 1 1 calc R . . . .
C18 C 1.4787(4) 1.0964(5) 0.5642(3) 0.0675(11) Uani 1 1 d . . . . .
H18 H 1.462884 1.160624 0.607485 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7290(6) -0.1439(4) -0.0142(3) 0.0768(14) Uani 1 1 d . . . . .
H27 H 0.788666 -0.152193 0.041577 0.092 Uiso 1 1 calc R . . . .
C26 C 0.5607(5) -0.2349(4) -0.1678(4) 0.0843(17) Uani 1 1 d . . . . .
H26 H 0.498926 -0.308351 -0.223145 0.101 Uiso 1 1 calc R . . . .
N4 N 1.0398(6) 1.0231(6) 0.3111(6) 0.1185(18) Uani 1 1 d . . . . .
O5 O 0.8043(6) 0.9567(8) 0.2647(6) 0.195(3) Uani 1 1 d . . . . .
C29 C 0.9173(9) 0.9889(13) 0.3256(11) 0.247(8) Uani 1 1 d . . . . .
H29 H 0.910984 0.987706 0.396088 0.296 Uiso 1 1 calc R . . . .
C31 C 1.1702(10) 1.0634(12) 0.3819(10) 0.222(6) Uani 1 1 d . . . . .
H31A H 1.206252 0.998754 0.366541 0.334 Uiso 1 1 calc GR . . . .
H31B H 1.157098 1.073014 0.453997 0.334 Uiso 1 1 calc GR . . . .
H31C H 1.238072 1.146593 0.374376 0.334 Uiso 1 1 calc GR . . . .
C30 C 1.0525(15) 1.0237(13) 0.2004(12) 0.233(6) Uani 1 1 d . . . . .
H30A H 1.133102 1.103376 0.199883 0.349 Uiso 1 1 calc GR . . . .
H30B H 0.965672 1.019253 0.159416 0.349 Uiso 1 1 calc GR . . . .
H30C H 1.066924 0.948810 0.169350 0.349 Uiso 1 1 calc GR . . . .
O6 O 0.4922(8) 0.4361(14) 0.4073(7) 0.177(6) Uani 0.5 1 d . . P . .
H6A H 0.434036 0.436236 0.354496 0.265 Uiso 0.5 1 d R . P . .
H6B H 0.496896 0.478676 0.469236 0.265 Uiso 0.5 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.021(2) 2_665 ?
Zn1 O4 2.0124(19) . ?
Zn1 O2 2.084(2) 1_554 ?
Zn1 N2 2.159(2) . ?
Zn1 O1 2.463(3) 1_554 ?
Zn1 N3 2.184(2) 1_565 ?
O3 C14 1.253(3) . ?
O4 C14 1.253(3) . ?
O2 C1 1.268(4) . ?
N2 C23 1.337(4) . ?
N2 C19 1.341(4) . ?
O1 C1 1.240(4) . ?
N3 C27 1.325(5) . ?
N3 C26 1.306(4) . ?
N1 C8 1.379(4) . ?
N1 C15 1.449(4) . ?
N1 C5 1.386(4) . ?
C14 C11 1.497(4) . ?
C24 C21 1.487(4) . ?
C24 C28 1.383(5) . ?
C24 C25 1.358(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.392(4) . ?
C9 C10 1.382(4) . ?
C21 C22 1.391(4) . ?
C21 C20 1.390(4) . ?
C1 C2 1.495(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.389(4) . ?
C12 C13 1.394(4) . ?
C11 C10 1.402(4) . ?
C13 C8 1.411(4) . ?
C13 C6 1.448(4) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.396(5) . ?
C3 C4 1.379(5) . ?
C2 C7 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(5) . ?
C6 C5 1.412(4) . ?
C16 C17 1.373(6) . ?
C16 C18 1.390(5) 2_876 ?
C5 C4 1.390(4) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.383(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(5) . ?
C18 H18 0.9300 . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
N4 C29 1.226(10) . ?
N4 C31 1.379(9) . ?
N4 C30 1.464(13) . ?
O5 C29 1.199(11) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O2 93.26(9) 2_665 1_554 ?
O3 Zn1 N2 93.86(9) 2_665 . ?
O3 Zn1 O1 149.84(8) 2_665 1_554 ?
O3 Zn1 N3 88.35(9) 2_665 1_565 ?
O4 Zn1 O3 122.87(9) . 2_665 ?
O4 Zn1 O2 143.67(9) . 1_554 ?
O4 Zn1 N2 89.11(9) . . ?
O4 Zn1 O1 87.23(8) . 1_554 ?
O4 Zn1 N3 88.07(9) . 1_565 ?
O2 Zn1 N2 92.38(9) 1_554 . ?
O2 Zn1 O1 56.58(8) 1_554 1_554 ?
O2 Zn1 N3 89.42(10) 1_554 1_565 ?
N2 Zn1 O1 87.90(9) . 1_554 ?
N2 Zn1 N3 177.07(9) . 1_565 ?
N3 Zn1 O1 91.16(10) 1_565 1_554 ?
C14 O3 Zn1 140.59(19) . 2_665 ?
C14 O4 Zn1 143.96(19) . . ?
C1 O2 Zn1 99.72(19) . 1_556 ?
C23 N2 Zn1 121.64(19) . . ?
C23 N2 C19 117.0(2) . . ?
C19 N2 Zn1 121.33(19) . . ?
C1 O1 Zn1 82.9(2) . 1_556 ?
C27 N3 Zn1 123.6(2) . 1_545 ?
C26 N3 Zn1 120.4(2) . 1_545 ?
C26 N3 C27 116.0(3) . . ?
C8 N1 C15 124.7(3) . . ?
C8 N1 C5 108.9(2) . . ?
C5 N1 C15 126.5(3) . . ?
O3 C14 C11 117.2(2) . . ?
O4 C14 O3 125.7(3) . . ?
O4 C14 C11 117.1(2) . . ?
C28 C24 C21 122.5(3) . . ?
C25 C24 C21 122.1(3) . . ?
C25 C24 C28 115.4(3) . . ?
N2 C23 H23 118.2 . . ?
N2 C23 C22 123.6(3) . . ?
C22 C23 H23 118.2 . . ?
N2 C19 H19 118.5 . . ?
N2 C19 C20 123.1(3) . . ?
C20 C19 H19 118.5 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.5(3) . . ?
C22 C21 C24 122.2(3) . . ?
C20 C21 C24 120.6(3) . . ?
C20 C21 C22 117.2(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 O2 120.8(3) . . ?
O1 C1 C2 120.8(3) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C11 C14 120.3(3) . . ?
C12 C11 C10 120.0(3) . . ?
C10 C11 C14 119.7(3) . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 C6 133.9(3) . . ?
C8 C13 C6 106.5(3) . . ?
N1 C8 C9 129.1(3) . . ?
N1 C8 C13 109.2(3) . . ?
C9 C8 C13 121.7(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.5(3) . . ?
C7 C2 C3 119.7(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
N1 C15 C16 113.1(3) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C7 C6 C13 134.3(3) . . ?
C7 C6 C5 119.2(3) . . ?
C5 C6 C13 106.4(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 C18 118.1(4) . 2_876 ?
C18 C16 C15 119.9(4) 2_876 . ?
N1 C5 C6 109.0(3) . . ?
N1 C5 C4 129.4(3) . . ?
C4 C5 C6 121.6(3) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C24 C28 H28 120.0 . . ?
C27 C28 C24 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C16 C18 H18 119.8 2_876 . ?
C17 C18 C16 120.3(4) . 2_876 ?
C17 C18 H18 119.8 . . ?
N3 C27 C28 123.7(3) . . ?
N3 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
N3 C26 C25 123.8(4) . . ?
N3 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C29 N4 C31 131.1(11) . . ?
C29 N4 C30 115.5(10) . . ?
C31 N4 C30 113.4(9) . . ?
N4 C29 H29 114.4 . . ?
O5 C29 N4 131.2(14) . . ?
O5 C29 H29 114.4 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H6A O6 H6B 117.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A O2 0.85 1.90 2.753(7) 175.7 2_666 yes
O6 H6B O6 0.85 1.69 2.54(2) 179.5 2_666 yes

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 O3 C14 O4 5.3(5) 2_665 . . . ?
Zn1 O3 C14 C11 -175.9(2) 2_665 . . . ?
Zn1 O4 C14 O3 -36.4(5) . . . . ?
Zn1 O4 C14 C11 144.9(3) . . . . ?
Zn1 O2 C1 O1 1.1(4) 1_556 . . . ?
Zn1 O2 C1 C2 -179.0(2) 1_556 . . . ?
Zn1 N2 C23 C22 -180.0(2) . . . . ?
Zn1 N2 C19 C20 -179.9(3) . . . . ?
Zn1 O1 C1 O2 -0.9(3) 1_556 . . . ?
Zn1 O1 C1 C2 179.2(3) 1_556 . . . ?
Zn1 N3 C27 C28 177.8(4) 1_545 . . . ?
Zn1 N3 C26 C25 -178.0(5) 1_545 . . . ?
O3 C14 C11 C12 -11.5(4) . . . . ?
O3 C14 C11 C10 166.4(3) . . . . ?
O4 C14 C11 C12 167.4(3) . . . . ?
O4 C14 C11 C10 -14.7(4) . . . . ?
O2 C1 C2 C3 -166.9(3) . . . . ?
O2 C1 C2 C7 12.8(5) . . . . ?
N2 C23 C22 C21 0.1(5) . . . . ?
N2 C19 C20 C21 -0.3(6) . . . . ?
O1 C1 C2 C3 12.9(5) . . . . ?
O1 C1 C2 C7 -167.4(3) . . . . ?
N1 C15 C16 C17 37.1(5) . . . . ?
N1 C15 C16 C18 -144.0(3) . . . 2_876 ?
N1 C5 C4 C3 179.5(4) . . . . ?
C14 C11 C10 C9 -176.5(3) . . . . ?
C24 C21 C22 C23 -179.0(3) . . . . ?
C24 C21 C20 C19 179.1(3) . . . . ?
C24 C28 C27 N3 0.0(9) . . . . ?
C24 C25 C26 N3 0.3(10) . . . . ?
C23 N2 C19 C20 1.0(5) . . . . ?
C19 N2 C23 C22 -0.9(4) . . . . ?
C21 C24 C28 C27 179.7(4) . . . . ?
C21 C24 C25 C26 -179.8(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C12 C11 C10 C9 1.3(5) . . . . ?
C12 C13 C8 N1 -175.5(3) . . . . ?
C12 C13 C8 C9 3.6(6) . . . . ?
C12 C13 C6 C7 -3.2(8) . . . . ?
C12 C13 C6 C5 175.3(4) . . . . ?
C11 C12 C13 C8 -3.0(5) . . . . ?
C11 C12 C13 C6 -179.0(4) . . . . ?
C13 C12 C11 C14 178.5(3) . . . . ?
C13 C12 C11 C10 0.6(5) . . . . ?
C13 C6 C5 N1 0.3(4) . . . . ?
C13 C6 C5 C4 179.9(4) . . . . ?
C8 N1 C15 C16 81.6(4) . . . . ?
C8 N1 C5 C6 0.6(4) . . . . ?
C8 N1 C5 C4 -178.9(4) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C8 C13 C6 C7 -179.6(4) . . . . ?
C8 C13 C6 C5 -1.1(4) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C10 C9 C8 N1 177.3(4) . . . . ?
C10 C9 C8 C13 -1.6(6) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C7 C6 C13 -179.9(4) . . . . ?
C2 C7 C6 C5 1.7(5) . . . . ?
C7 C6 C5 N1 179.1(3) . . . . ?
C7 C6 C5 C4 -1.3(6) . . . . ?
C15 N1 C8 C9 -0.9(6) . . . . ?
C15 N1 C8 C13 178.1(3) . . . . ?
C15 N1 C5 C6 -178.8(4) . . . . ?
C15 N1 C5 C4 1.6(7) . . . . ?
C15 C16 C17 C18 179.8(4) . . . . ?
C6 C13 C8 N1 1.5(4) . . . . ?
C6 C13 C8 C9 -179.4(3) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C16 C17 C18 C16 -0.9(7) . . . 2_876 ?
C5 N1 C8 C9 179.6(4) . . . . ?
C5 N1 C8 C13 -1.3(4) . . . . ?
C5 N1 C15 C16 -99.0(4) . . . . ?
C4 C3 C2 C1 179.0(3) . . . . ?
C4 C3 C2 C7 -0.7(6) . . . . ?
C28 C24 C21 C22 25.9(5) . . . . ?
C28 C24 C21 C20 -153.8(4) . . . . ?
C28 C24 C25 C26 -0.6(8) . . . . ?
C25 C24 C21 C22 -155.0(4) . . . . ?
C25 C24 C21 C20 25.4(6) . . . . ?
C25 C24 C28 C27 0.5(7) . . . . ?
C18 C16 C17 C18 0.8(7) 2_876 . . . ?
C27 N3 C26 C25 0.3(8) . . . . ?
C26 N3 C27 C28 -0.4(8) . . . . ?
C31 N4 C29 O5 178.1(13) . . . . ?
C30 N4 C29 O5 -1(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_a
_database_code_depnum_ccdc_archive 'CCDC 1960918'
loop_
_audit_author_name
_audit_author_address
'Zhichao Shao'
;Zhengzhou University
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H20 N3 O4 Zn, 2(O), C3 H7 N O'
_chemical_formula_sum            'C33 H27 N4 O7 Zn'
_chemical_formula_weight         657.00
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.6378(6)
_cell_length_b                   12.1483(6)
_cell_length_c                   13.0565(6)
_cell_angle_alpha                71.249(2)
_cell_angle_beta                 83.003(2)
_cell_angle_gamma                73.420(2)
_cell_volume                     1530.48(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.33
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.8975.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678.9385
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16214
_diffrn_reflns_theta_full        27.6377
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.33
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9795
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5811
_reflns_number_total             6969
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.6137
_refine_diff_density_min         -0.5445
_refine_diff_density_rms         0.0838
_refine_ls_d_res_high            0.7661
_refine_ls_d_res_low             8.7326
_refine_ls_goodness_of_fit_ref   1.0472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.0472
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+0.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1102
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C13(H13), C23(H23), C3(H3), C22(H22), C7(H7), C6(H6), C19(H19),
 C25(H25), C24(H24), C11(H11), C28(H28), C20(H20), C10(H10), C27(H27), C18(H18),
  C17(H17), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_primary     direct
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 1.41320(2) 0.43421(2) -0.090629(19) 0.02482(9) Uani 1.000000 .
O7 O 1.5927(3) 0.3409(3) -0.5910(3) 0.1052(10) Uani 1.000000 .
O1 O 1.55421(16) 0.51925(16) -0.16220(14) 0.0367(4) Uani 1.000000 .
O6 O 1.4001(4) 0.6391(5) -0.6154(3) 0.1485(16) Uani 1.000000 .
N4 N 1.5298(4) 0.0032(3) -0.3449(3) 0.0918(11) Uani 1.000000 .
O2 O 1.61758(16) 0.62118(15) -0.07193(13) 0.0355(4) Uani 1.000000 .
O4 O 1.63681(18) 0.55954(17) -0.75391(14) 0.0422(4) Uani 1.000000 .
O5 O 1.4247(5) -0.1326(4) -0.3519(4) 0.1558(18) Uani 1.000000 .
O3 O 1.75593(19) 0.64709(17) -0.88806(14) 0.0436(4) Uani 1.000000 .
C32 C 1.5252(6) -0.1019(4) -0.3476(5) 0.1154(18) Uani 1.000000 .
H32 H 1.6049(6) -0.1594(4) -0.3463(5) 0.138(2) Uiso 1.000000 R
N2 N 1.26265(18) 0.59753(16) -0.09406(15) 0.0298(4) Uani 1.000000 .
C33 C 1.6514(7) 0.0262(8) -0.3411(7) 0.191(4) Uani 1.000000 .
H33a H 1.7195(13) -0.027(5) -0.371(6) 0.286(5) Uiso 1.000000 GR
H33b H 1.648(3) 0.108(2) -0.383(5) 0.286(5) Uiso 1.000000 GR
H33c H 1.669(4) 0.014(7) -0.2673(9) 0.286(5) Uiso 1.000000 GR
N3 N 0.55789(19) 1.26297(18) -0.07158(16) 0.0350(4) Uani 1.000000 .
C31 C 1.4122(7) 0.0916(6) -0.3486(7) 0.187(3) Uani 1.000000 .
H31a H 1.396(4) 0.142(4) -0.4220(10) 0.281(5) Uiso 1.000000 GR
H31b H 1.3416(12) 0.0542(7) -0.322(6) 0.281(5) Uiso 1.000000 GR
H31c H 1.417(3) 0.140(4) -0.305(5) 0.281(5) Uiso 1.000000 GR
N1 N 2.00010(19) 0.68771(18) -0.48377(16) 0.0330(4) Uani 1.000000 .
C4 C 1.8187(2) 0.6201(2) -0.41598(17) 0.0269(4) Uani 1.000000 .
C13 C 1.7691(2) 0.6006(2) -0.59972(18) 0.0294(5) Uani 1.000000 .
H13 H 1.6968(2) 0.5697(2) -0.57480(18) 0.0353(6) Uiso 1.000000 R
C23 C 1.1455(2) 0.5913(2) -0.04293(19) 0.0316(5) Uani 1.000000 .
H23 H 1.1327(2) 0.5155(2) -0.00742(19) 0.0380(6) Uiso 1.000000 R
C3 C 1.7256(2) 0.5886(2) -0.33579(17) 0.0269(4) Uani 1.000000 .
H3 H 1.6618(2) 0.5562(2) -0.34850(17) 0.0323(5) Uiso 1.000000 R
C2 C 1.7293(2) 0.6062(2) -0.23609(17) 0.0283(5) Uani 1.000000 .
C1 C 1.6256(2) 0.57954(19) -0.15013(17) 0.0251(4) Uani 1.000000 .
C22 C 1.0445(2) 0.6899(2) -0.04013(19) 0.0314(5) Uani 1.000000 .
H22 H 0.9659(2) 0.6804(2) -0.00329(19) 0.0377(6) Uiso 1.000000 R
C7 C 1.8280(2) 0.6521(2) -0.21638(18) 0.0345(5) Uani 1.000000 .
H7 H 1.8278(2) 0.6648(2) -0.14982(18) 0.0414(6) Uiso 1.000000 R
C21 C 1.0613(2) 0.8054(2) -0.0937(2) 0.0347(5) Uani 1.000000 .
C5 C 1.9187(2) 0.6631(2) -0.39306(18) 0.0291(5) Uani 1.000000 .
C8 C 1.8383(2) 0.6237(2) -0.52867(17) 0.0272(4) Uani 1.000000 .
C14 C 1.7304(2) 0.6096(2) -0.78855(19) 0.0344(5) Uani 1.000000 .
C6 C 1.9255(2) 0.6790(2) -0.29297(19) 0.0362(5) Uani 1.000000 .
H6 H 1.9925(2) 0.7064(2) -0.27840(19) 0.0434(6) Uiso 1.000000 R
C9 C 1.9503(2) 0.6670(2) -0.56740(18) 0.0296(5) Uani 1.000000 .
C12 C 1.8091(2) 0.6241(2) -0.70877(18) 0.0321(5) Uani 1.000000 .
C19 C 1.2787(2) 0.7072(2) -0.1447(2) 0.0384(6) Uani 1.000000 .
H19 H 1.3586(2) 0.7138(2) -0.1803(2) 0.0461(7) Uiso 1.000000 R
C25 C 0.8440(3) 0.9270(2) -0.0451(2) 0.0441(6) Uani 1.000000 .
H25 H 0.8231(3) 0.8571(2) -0.0007(2) 0.0529(8) Uiso 1.000000 R
C24 C 0.9597(3) 0.9160(2) -0.0965(2) 0.0459(7) Uani 1.000000 .
H24 H 0.9786(3) 0.9873(2) -0.1396(2) 0.0551(8) Uiso 1.000000 R
C11 C 1.9228(3) 0.6642(2) -0.7438(2) 0.0402(6) Uani 1.000000 .
H11 H 1.9503(3) 0.6772(2) -0.8161(2) 0.0482(7) Uiso 1.000000 R
C16 C 2.0497(2) 0.8784(2) -0.4969(2) 0.0383(6) Uani 1.000000 .
C26 C 0.7462(2) 1.0425(2) -0.0535(2) 0.0413(6) Uani 1.000000 .
C28 C 0.5461(3) 1.1615(2) 0.0025(2) 0.0461(7) Uani 1.000000 .
H28 H 0.4732(3) 1.1648(2) 0.0496(2) 0.0553(8) Uiso 1.000000 R
C20 C 1.1820(3) 0.8111(2) -0.1464(2) 0.0435(6) Uani 1.000000 .
H20 H 1.1976(3) 0.8857(2) -0.1832(2) 0.0523(8) Uiso 1.000000 R
C15 C 2.1032(2) 0.7471(2) -0.4924(2) 0.0400(6) Uani 1.000000 .
H15a H 2.1590(2) 0.7052(2) -0.4307(2) 0.0480(7) Uiso 1.000000 R
H15b H 2.1569(2) 0.7420(2) -0.5572(2) 0.0480(7) Uiso 1.000000 R
C10 C 1.9951(2) 0.6849(2) -0.6745(2) 0.0398(6) Uani 1.000000 .
H10 H 2.0712(2) 0.7101(2) -0.6986(2) 0.0477(7) Uiso 1.000000 R
C27 C 0.6360(3) 1.0516(2) 0.0134(2) 0.0470(7) Uani 1.000000 .
H27 H 0.6220(3) 0.9832(2) 0.0663(2) 0.0564(8) Uiso 1.000000 R
C18 C 1.9438(3) 0.9525(3) -0.5586(3) 0.0588(8) Uani 1.000000 .
H18 H 1.9042(3) 0.9214(3) -0.5987(3) 0.0706(10) Uiso 1.000000 R
C17 C 2.1050(3) 0.9275(3) -0.4379(3) 0.0565(8) Uani 1.000000 .
H17 H 2.1760(3) 0.8795(3) -0.3951(3) 0.0678(9) Uiso 1.000000 R
C29 C 0.6633(3) 1.2544(3) -0.1363(3) 0.0689(11) Uani 1.000000 .
H29 H 0.6740(3) 1.3239(3) -0.1894(3) 0.0827(13) Uiso 1.000000 R
C30 C 0.7581(3) 1.1489(3) -0.1295(3) 0.0812(14) Uani 1.000000 .
H30 H 0.8311(3) 1.1489(3) -0.1765(3) 0.0974(17) Uiso 1.000000 R


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 2.0280(16) . ?
Zn1 O2 2.0256(16) 2_865 ?
Zn1 O4 2.1330(17) 2_864 ?
Zn1 O3 2.3670(19) 2_864 ?
Zn1 N2 2.1565(18) . ?
Zn1 N3 2.1660(19) 1_645 ?
O1 C1 1.249(3) . ?
N4 C32 1.303(6) . ?
N4 C33 1.409(7) . ?
N4 C31 1.392(7) . ?
O2 C1 1.262(3) . ?
O4 C14 1.275(3) . ?
O5 C32 1.242(6) . ?
O3 C14 1.254(3) . ?
C32 H32 0.9300 . ?
N2 C23 1.350(3) . ?
N2 C19 1.333(3) . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
N3 C28 1.327(3) . ?
N3 C29 1.320(3) . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
N1 C5 1.383(3) . ?
N1 C9 1.389(3) . ?
N1 C15 1.451(3) . ?
C4 C3 1.389(3) . ?
C4 C5 1.410(3) . ?
C4 C8 1.449(3) . ?
C13 H13 0.9300 . ?
C13 C8 1.390(3) . ?
C13 C12 1.396(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.392(3) . ?
C2 C1 1.500(3) . ?
C2 C7 1.405(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.404(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(3) . ?
C21 C24 1.458(3) . ?
C21 C20 1.390(3) . ?
C5 C6 1.395(3) . ?
C8 C9 1.411(3) . ?
C14 C12 1.494(3) . ?
C6 H6 0.9300 . ?
C9 C10 1.390(3) . ?
C12 C11 1.403(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.321(4) . ?
C25 C26 1.469(3) . ?
C24 H24 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.379(4) . ?
C16 C15 1.516(4) . ?
C16 C18 1.381(4) . ?
C16 C17 1.379(4) . ?
C26 C27 1.374(4) . ?
C26 C30 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(4) . ?
C20 H20 0.9300 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C10 H10 0.9300 . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.390(4) 2_974 ?
C17 H17 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.371(4) . ?
C30 H30 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
O2 Zn1 O1 122.75(7) 2_865 . ?
O4 Zn1 O1 89.39(7) 2_864 . ?
O4 Zn1 O2 147.79(7) 2_864 2_865 ?
O3 Zn1 O1 147.62(6) 2_864 . ?
O3 Zn1 O2 89.60(6) 2_864 2_865 ?
O3 Zn1 O4 58.23(6) 2_864 2_864 ?
N2 Zn1 O1 94.86(7) . . ?
N2 Zn1 O2 87.80(7) . 2_865 ?
N2 Zn1 O4 91.73(7) . 2_864 ?
N2 Zn1 O3 86.99(7) . 2_864 ?
N3 Zn1 O1 89.11(7) 1_645 . ?
N3 Zn1 O2 86.90(7) 1_645 2_865 ?
N3 Zn1 O4 92.06(7) 1_645 2_864 ?
N3 Zn1 O3 91.67(7) 1_645 2_864 ?
N3 Zn1 N2 174.54(7) 1_645 . ?
C1 O1 Zn1 144.47(15) . . ?
C33 N4 C32 120.3(5) . . ?
C31 N4 C32 118.1(5) . . ?
C31 N4 C33 121.6(6) . . ?
C1 O2 Zn1 137.54(15) . 2_865 ?
C14 O4 Zn1 95.51(14) . 2_864 ?
C14 O3 Zn1 85.36(15) . 2_864 ?
O5 C32 N4 126.3(6) . . ?
H32 C32 N4 116.9(3) . . ?
H32 C32 O5 116.9(4) . . ?
C23 N2 Zn1 119.85(15) . . ?
C19 N2 Zn1 123.21(15) . . ?
C19 N2 C23 116.95(19) . . ?
H33a C33 N4 109.5 . . ?
H33b C33 N4 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 N4 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C28 N3 Zn1 123.28(16) . 1_465 ?
C29 N3 Zn1 120.55(18) . 1_465 ?
C29 N3 C28 116.2(2) . . ?
H31a C31 N4 109.5 . . ?
H31b C31 N4 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 N4 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C9 N1 C5 108.29(18) . . ?
C15 N1 C5 123.80(19) . . ?
C15 N1 C9 126.89(19) . . ?
C5 C4 C3 119.5(2) . . ?
C8 C4 C3 134.0(2) . . ?
C8 C4 C5 106.40(19) . . ?
C8 C13 H13 120.24(13) . . ?
C12 C13 H13 120.24(13) . . ?
C12 C13 C8 119.5(2) . . ?
H23 C23 N2 117.98(13) . . ?
C22 C23 N2 124.0(2) . . ?
C22 C23 H23 117.98(14) . . ?
H3 C3 C4 120.51(12) . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.51(13) . . ?
C1 C2 C3 120.19(19) . . ?
C7 C2 C3 120.2(2) . . ?
C7 C2 C1 119.54(19) . . ?
O2 C1 O1 125.6(2) . . ?
C2 C1 O1 117.61(19) . . ?
C2 C1 O2 116.79(19) . . ?
H22 C22 C23 120.49(14) . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 H22 120.49(13) . . ?
H7 C7 C2 119.00(13) . . ?
C6 C7 C2 122.0(2) . . ?
C6 C7 H7 119.00(13) . . ?
C24 C21 C22 123.4(2) . . ?
C20 C21 C22 116.7(2) . . ?
C20 C21 C24 119.9(2) . . ?
C4 C5 N1 109.52(19) . . ?
C6 C5 N1 128.2(2) . . ?
C6 C5 C4 122.3(2) . . ?
C13 C8 C4 134.1(2) . . ?
C9 C8 C4 106.47(18) . . ?
C9 C8 C13 119.4(2) . . ?
O3 C14 O4 120.8(2) . . ?
C12 C14 O4 119.0(2) . . ?
C12 C14 O3 120.2(2) . . ?
C5 C6 C7 116.9(2) . . ?
H6 C6 C7 121.55(13) . . ?
H6 C6 C5 121.55(13) . . ?
C8 C9 N1 109.24(19) . . ?
C10 C9 N1 129.0(2) . . ?
C10 C9 C8 121.7(2) . . ?
C14 C12 C13 120.6(2) . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 C14 119.9(2) . . ?
H19 C19 N2 118.58(13) . . ?
C20 C19 N2 122.8(2) . . ?
C20 C19 H19 118.58(14) . . ?
C24 C25 H25 117.91(16) . . ?
C26 C25 H25 117.91(15) . . ?
C26 C25 C24 124.2(3) . . ?
C25 C24 C21 127.7(3) . . ?
H24 C24 C21 116.17(15) . . ?
H24 C24 C25 116.17(16) . . ?
H11 C11 C12 118.95(13) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 118.95(14) . . ?
C18 C16 C15 121.7(2) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 C18 117.6(3) . . ?
C27 C26 C25 122.0(2) . . ?
C30 C26 C25 122.5(2) . . ?
C30 C26 C27 115.5(2) . . ?
H28 C28 N3 118.16(13) . . ?
C27 C28 N3 123.7(2) . . ?
C27 C28 H28 118.16(16) . . ?
C19 C20 C21 120.5(2) . . ?
H20 C20 C21 119.76(15) . . ?
H20 C20 C19 119.76(14) . . ?
C16 C15 N1 112.5(2) . . ?
H15a C15 N1 109.09(14) . . ?
H15a C15 C16 109.09(14) . . ?
H15b C15 N1 109.09(13) . . ?
H15b C15 C16 109.09(13) . . ?
H15b C15 H15a 107.8 . . ?
C11 C10 C9 117.7(2) . . ?
H10 C10 C9 121.16(14) . . ?
H10 C10 C11 121.16(14) . . ?
C28 C27 C26 120.3(2) . . ?
H27 C27 C26 119.86(15) . . ?
H27 C27 C28 119.86(16) . . ?
H18 C18 C16 119.33(17) . . ?
C17 C18 C16 121.3(3) 2_974 . ?
C17 C18 H18 119.33(16) 2_974 . ?
C18 C17 C16 121.0(3) 2_974 . ?
H17 C17 C16 119.48(18) . . ?
H17 C17 C18 119.48(16) . 2_974 ?
H29 C29 N3 118.19(15) . . ?
C30 C29 N3 123.6(3) . . ?
C30 C29 H29 118.19(17) . . ?
C29 C30 C26 120.7(3) . . ?
H30 C30 C26 119.63(15) . . ?
H30 C30 C29 119.63(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
