# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_lhq1_sq
_database_code_depnum_ccdc_archive 'CCDC 1967331'
loop_
_audit_author_name
_audit_author_address
'Bingcai Luo'
;Northwest Normal University
China
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 N7 O2 Zn, N O3, 3.5(O H2)'
_chemical_formula_sum            'C32 H36 N8 O8.50 Zn'
_chemical_formula_weight         734.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9804(14)
_cell_length_b                   13.4380(13)
_cell_length_c                   21.0607(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.313(11)
_cell_angle_gamma                90
_cell_volume                     3363.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1029
_cell_measurement_theta_min      3.6780
_cell_measurement_theta_max      18.9590
_exptl_crystal_description       rectangular_plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70471
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13946
_diffrn_reflns_av_unetI/netI     0.2178
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_max         28.673
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7602
_reflns_number_gt                2779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE/PLATON
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 352 133 ' '
2 0.500 0.500 1.000 352 133 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The SQUEEZE/PLATON program was used to remove scattering due to
disordered anions and solvents. The program removed scattering
due to 265 electrons in a void volume of 703 Å³. The removed
scattering is interpretted to arise from 4 nitrate anions and 14 
water solvate molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7602
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2350
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.33145(7) 0.23488(6) 0.74451(3) 0.0488(3) Uani 1 1 d . . . . .
O1 O -0.3851(7) 0.0878(8) 0.7607(3) 0.162(4) Uani 1 1 d . . . . .
O2 O -0.5128(8) 0.1925(7) 0.7822(4) 0.145(3) Uani 1 1 d . . . . .
N3 N -0.1865(5) 0.1897(4) 0.7138(2) 0.0478(15) Uani 1 1 d . . . . .
N1 N 0.3563(5) 0.2242(4) 0.5508(2) 0.0501(15) Uani 1 1 d . . . . .
C1 C 0.2587(6) 0.2208(4) 0.5826(3) 0.0407(16) Uani 1 1 d . . . . .
C2 C 0.2695(6) 0.1982(6) 0.6472(3) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.340605 0.190590 0.670116 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1754(6) 0.1870(6) 0.6776(3) 0.059(2) Uani 1 1 d . . . . .
H3A H 0.182547 0.173695 0.721282 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0717(7) 0.1954(5) 0.6434(3) 0.0545(19) Uani 1 1 d . . . . .
N2 N -0.0276(5) 0.1742(4) 0.6742(2) 0.0538(16) Uani 1 1 d . . . . .
C5 C 0.0600(6) 0.2223(5) 0.5802(3) 0.0527(19) Uani 1 1 d . . . . .
H5A H -0.011310 0.232631 0.558141 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1547(6) 0.2341(5) 0.5489(3) 0.0500(18) Uani 1 1 d . . . . .
H6A H 0.147246 0.250694 0.505723 0.060 Uiso 1 1 calc R U . . .
C7 C -0.1148(6) 0.2335(6) 0.6818(3) 0.057(2) Uani 1 1 d . . . . .
H7A H -0.123028 0.298156 0.666067 0.068 Uiso 1 1 calc R U . . .
C8 C -0.1440(7) 0.0983(6) 0.7267(3) 0.065(2) Uani 1 1 d . . . . .
H8A H -0.177213 0.050062 0.749773 0.078 Uiso 1 1 calc R U . . .
C9 C -0.0490(7) 0.0861(6) 0.7022(4) 0.075(3) Uani 1 1 d . . . . .
H9A H -0.005336 0.028722 0.703687 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3683(6) 0.3001(5) 0.5056(3) 0.0477(17) Uani 1 1 d . . . . .
C11 C 0.3325(6) 0.3961(5) 0.5151(3) 0.0496(18) Uani 1 1 d . . . . .
H11A H 0.295498 0.410073 0.550325 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3507(6) 0.4719(5) 0.4730(3) 0.0492(18) Uani 1 1 d . . . . .
H12A H 0.328444 0.536774 0.480355 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4027(5) 0.4491(5) 0.4199(3) 0.0418(16) Uani 1 1 d . . . . .
C14 C 0.4383(6) 0.3543(5) 0.4087(3) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.474285 0.340897 0.373065 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4204(6) 0.2789(5) 0.4510(3) 0.0488(18) Uani 1 1 d . . . . .
H15A H 0.442708 0.214225 0.443254 0.059 Uiso 1 1 calc R U . . .
N4 N 0.4255(5) 0.5278(4) 0.3769(2) 0.0476(15) Uani 1 1 d . . . . .
C16 C 0.3605(6) 0.6034(5) 0.3568(3) 0.0513(19) Uani 1 1 d . . . . .
H16A H 0.291234 0.615983 0.370701 0.062 Uiso 1 1 calc R U . . .
N5 N 0.4044(5) 0.6595(4) 0.3147(2) 0.0505(15) Uani 1 1 d . . . . .
C17 C 0.5058(6) 0.6183(5) 0.3074(3) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.556162 0.642153 0.280850 0.066 Uiso 1 1 calc R U . . .
C18 C 0.5210(6) 0.5355(6) 0.3457(3) 0.059(2) Uani 1 1 d . . . . .
H18A H 0.582747 0.492990 0.350050 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4391(5) 0.1496(5) 0.5641(3) 0.0423(16) Uani 1 1 d . . . . .
C20 C 0.5531(6) 0.1707(5) 0.5634(3) 0.0497(18) Uani 1 1 d . . . . .
H20A H 0.574147 0.234263 0.552203 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6367(6) 0.0989(5) 0.5792(3) 0.0456(17) Uani 1 1 d . . . . .
H21A H 0.712173 0.112923 0.577248 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6020(6) 0.0048(5) 0.5980(3) 0.0475(17) Uani 1 1 d . . . . .
C23 C 0.4907(6) -0.0193(5) 0.5982(3) 0.0536(19) Uani 1 1 d . . . . .
H23A H 0.469298 -0.082637 0.609639 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4113(6) 0.0541(5) 0.5808(3) 0.0510(18) Uani 1 1 d . . . . .
H24A H 0.335627 0.038296 0.580311 0.061 Uiso 1 1 calc R U . . .
N6 N 0.6898(5) -0.0657(4) 0.6185(2) 0.0472(14) Uani 1 1 d . . . . .
C25 C 0.6894(6) -0.1262(5) 0.6690(3) 0.0536(19) Uani 1 1 d . . . . .
H25A H 0.632297 -0.128611 0.695001 0.064 Uiso 1 1 calc R U . . .
N7 N 0.7816(5) -0.1822(4) 0.6770(2) 0.0498(15) Uani 1 1 d . . . . .
C26 C 0.8419(6) -0.1563(5) 0.6274(3) 0.056(2) Uani 1 1 d . . . . .
H26A H 0.910338 -0.183895 0.620117 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7859(6) -0.0852(6) 0.5915(3) 0.0548(19) Uani 1 1 d . . . . .
H27A H 0.807989 -0.055012 0.555391 0.066 Uiso 1 1 calc R U . . .
C28 C -0.4735(10) 0.1050(9) 0.7742(4) 0.085(3) Uani 1 1 d . . . . .
C29 C -0.5532(7) 0.0180(7) 0.7869(3) 0.083(3) Uani 1 1 d . . . . .
H29A H -0.619738 0.021423 0.755498 0.099 Uiso 1 1 calc R U . . .
H29B H -0.515446 -0.044275 0.780232 0.099 Uiso 1 1 calc R U . . .
C30 C -0.5896(8) 0.0160(7) 0.8514(4) 0.100(3) Uani 1 1 d . . . . .
H30A H -0.635637 0.074430 0.855580 0.120 Uiso 1 1 calc R U . . .
H30B H -0.637616 -0.041672 0.853700 0.120 Uiso 1 1 calc R U . . .
C31 C -0.5021(8) 0.0130(7) 0.9073(3) 0.084(3) Uani 1 1 d . . . . .
H31A H -0.458014 0.073552 0.907421 0.101 Uiso 1 1 calc R U . . .
H31B H -0.452164 -0.042220 0.901715 0.101 Uiso 1 1 calc R U . . .
C32 C -0.5420(8) 0.0027(8) 0.9718(3) 0.098(3) Uani 1 1 d . . . . .
H32A H -0.590925 0.058675 0.977397 0.118 Uiso 1 1 calc R U . . .
H32B H -0.587836 -0.056955 0.970980 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.015(6) 3_566 ?
Zn1 N7 2.020(5) 2_556 ?
Zn1 N3 2.023(5) . ?
Zn1 O1 2.119(10) . ?
Zn1 O2 2.473(9) . ?
Zn1 C28 2.570(12) . ?
Zn1 Zn1 13.5291(17) 3_457 ?
Zn1 Zn1 15.443(2) 2_546 ?
Zn1 Zn1 15.5157(19) 3_566 ?
O1 C28 1.155(11) . ?
O2 C28 1.285(12) . ?
N3 C7 1.298(7) . ?
N3 C8 1.343(8) . ?
N1 C19 1.412(7) . ?
N1 C10 1.414(8) . ?
N1 C1 1.420(7) . ?
C1 C6 1.364(9) . ?
C1 C2 1.385(8) . ?
C2 C3 1.374(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.359(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(8) . ?
C4 N2 1.454(8) . ?
N2 C7 1.340(8) . ?
N2 C9 1.362(8) . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.318(9) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(9) . ?
C10 C15 1.406(8) . ?
C11 C12 1.386(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.373(8) . ?
C13 N4 1.442(7) . ?
C14 C15 1.383(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
N4 C16 1.317(8) . ?
N4 C18 1.393(7) . ?
C16 N5 1.322(7) . ?
C16 H16A 0.9300 . ?
N5 C17 1.361(8) . ?
C17 C18 1.373(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.383(8) . ?
C19 C20 1.397(9) . ?
C20 C21 1.400(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.404(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.372(9) . ?
C22 N6 1.440(8) . ?
C23 C24 1.387(9) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
N6 C25 1.339(7) . ?
N6 C27 1.372(7) . ?
C25 N7 1.329(8) . ?
C25 H25A 0.9300 . ?
N7 C26 1.388(7) . ?
C26 C27 1.344(9) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.555(12) . ?
C29 C30 1.479(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.473(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.503(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C32 1.458(16) 3_457 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
N5 Zn1 N7 100.2(2) 3_566 2_556 ?
N5 Zn1 N3 109.6(2) 3_566 . ?
N7 Zn1 N3 104.5(2) 2_556 . ?
N5 Zn1 O1 129.8(3) 3_566 . ?
N7 Zn1 O1 116.5(2) 2_556 . ?
N3 Zn1 O1 93.5(3) . . ?
N5 Zn1 O2 91.8(3) 3_566 . ?
N7 Zn1 O2 92.6(3) 2_556 . ?
N3 Zn1 O2 149.2(3) . . ?
O1 Zn1 O2 55.7(3) . . ?
N5 Zn1 C28 112.4(3) 3_566 . ?
N7 Zn1 C28 108.2(2) 2_556 . ?
N3 Zn1 C28 119.8(3) . . ?
O1 Zn1 C28 26.3(3) . . ?
O2 Zn1 C28 29.5(3) . . ?
N5 Zn1 Zn1 132.19(16) 3_566 3_457 ?
N7 Zn1 Zn1 72.16(15) 2_556 3_457 ?
N3 Zn1 Zn1 118.02(15) . 3_457 ?
O1 Zn1 Zn1 46.32(17) . 3_457 ?
O2 Zn1 Zn1 43.43(18) . 3_457 ?
C28 Zn1 Zn1 38.3(2) . 3_457 ?
N5 Zn1 Zn1 129.44(16) 3_566 2_546 ?
N7 Zn1 Zn1 93.18(16) 2_556 2_546 ?
N3 Zn1 Zn1 20.65(15) . 2_546 ?
O1 Zn1 Zn1 83.3(3) . 2_546 ?
O2 Zn1 Zn1 136.3(2) . 2_546 ?
C28 Zn1 Zn1 109.0(3) . 2_546 ?
Zn1 Zn1 Zn1 98.347(12) 3_457 2_546 ?
N5 Zn1 Zn1 58.91(16) 3_566 3_566 ?
N7 Zn1 Zn1 99.60(15) 2_556 3_566 ?
N3 Zn1 Zn1 52.60(16) . 3_566 ?
O1 Zn1 Zn1 136.60(18) . 3_566 ?
O2 Zn1 Zn1 149.74(18) . 3_566 ?
C28 Zn1 Zn1 152.2(2) . 3_566 ?
Zn1 Zn1 Zn1 166.440(14) 3_457 3_566 ?
Zn1 Zn1 Zn1 70.896(11) 2_546 3_566 ?
C28 O1 Zn1 99.2(9) . . ?
C28 O2 Zn1 79.5(8) . . ?
C7 N3 C8 105.1(6) . . ?
C7 N3 Zn1 132.9(5) . . ?
C8 N3 Zn1 121.9(5) . . ?
C19 N1 C10 121.0(5) . . ?
C19 N1 C1 119.0(5) . . ?
C10 N1 C1 120.0(5) . . ?
C6 C1 C2 120.3(6) . . ?
C6 C1 N1 120.2(5) . . ?
C2 C1 N1 119.4(6) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 N2 119.4(6) . . ?
C5 C4 N2 119.8(7) . . ?
C7 N2 C9 105.8(6) . . ?
C7 N2 C4 129.2(6) . . ?
C9 N2 C4 125.0(7) . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
N3 C7 N2 111.7(6) . . ?
N3 C7 H7A 124.2 . . ?
N2 C7 H7A 124.2 . . ?
C9 C8 N3 111.0(7) . . ?
C9 C8 H8A 124.5 . . ?
N3 C8 H8A 124.5 . . ?
C8 C9 N2 106.3(7) . . ?
C8 C9 H9A 126.8 . . ?
N2 C9 H9A 126.8 . . ?
C11 C10 C15 119.0(6) . . ?
C11 C10 N1 121.1(5) . . ?
C15 C10 N1 119.9(6) . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C14 C13 C12 121.8(6) . . ?
C14 C13 N4 119.0(5) . . ?
C12 C13 N4 119.1(6) . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C10 120.0(6) . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
C16 N4 C18 106.2(5) . . ?
C16 N4 C13 128.0(6) . . ?
C18 N4 C13 125.7(6) . . ?
N4 C16 N5 112.7(6) . . ?
N4 C16 H16A 123.7 . . ?
N5 C16 H16A 123.7 . . ?
C16 N5 C17 106.4(6) . . ?
C16 N5 Zn1 129.7(5) . 3_566 ?
C17 N5 Zn1 122.6(4) . 3_566 ?
N5 C17 C18 108.4(6) . . ?
N5 C17 H17A 125.8 . . ?
C18 C17 H17A 125.8 . . ?
C17 C18 N4 106.4(7) . . ?
C17 C18 H18A 126.8 . . ?
N4 C18 H18A 126.8 . . ?
C24 C19 C20 117.2(6) . . ?
C24 C19 N1 121.5(6) . . ?
C20 C19 N1 121.2(6) . . ?
C19 C20 C21 121.9(6) . . ?
C19 C20 H20A 119.0 . . ?
C21 C20 H20A 119.0 . . ?
C20 C21 C22 117.4(6) . . ?
C20 C21 H21A 121.3 . . ?
C22 C21 H21A 121.3 . . ?
C23 C22 C21 122.3(7) . . ?
C23 C22 N6 121.1(6) . . ?
C21 C22 N6 116.5(6) . . ?
C22 C23 C24 117.8(7) . . ?
C22 C23 H23A 121.1 . . ?
C24 C23 H23A 121.1 . . ?
C19 C24 C23 123.2(7) . . ?
C19 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C25 N6 C27 107.5(6) . . ?
C25 N6 C22 124.1(6) . . ?
C27 N6 C22 128.4(5) . . ?
N7 C25 N6 111.0(6) . . ?
N7 C25 H25A 124.5 . . ?
N6 C25 H25A 124.5 . . ?
C25 N7 C26 105.5(5) . . ?
C25 N7 Zn1 124.8(4) . 2_546 ?
C26 N7 Zn1 128.7(5) . 2_546 ?
C27 C26 N7 109.3(6) . . ?
C27 C26 H26A 125.4 . . ?
N7 C26 H26A 125.4 . . ?
C26 C27 N6 106.8(6) . . ?
C26 C27 H27A 126.6 . . ?
N6 C27 H27A 126.6 . . ?
O1 C28 O2 125.3(13) . . ?
O1 C28 C29 119.6(12) . . ?
O2 C28 C29 115.0(10) . . ?
O1 C28 Zn1 54.5(7) . . ?
O2 C28 Zn1 71.1(7) . . ?
C29 C28 Zn1 173.3(7) . . ?
C30 C29 C28 115.5(7) . . ?
C30 C29 H29A 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 118.1(7) . . ?
C31 C30 H30A 107.8 . . ?
C29 C30 H30A 107.8 . . ?
C31 C30 H30B 107.8 . . ?
C29 C30 H30B 107.8 . . ?
H30A C30 H30B 107.1 . . ?
C30 C31 C32 116.7(7) . . ?
C30 C31 H31A 108.1 . . ?
C32 C31 H31A 108.1 . . ?
C30 C31 H31B 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C32 C32 C31 118.3(10) 3_457 . ?
C32 C32 H32A 107.7 3_457 . ?
C31 C32 H32A 107.7 . . ?
C32 C32 H32B 107.7 3_457 . ?
C31 C32 H32B 107.7 . . ?
H32A C32 H32B 107.1 . . ?

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
C8 H8A O1 0.93 2.58 3.066(10) 113.1 .
C17 H17A O2 0.93 2.61 3.173(10) 119.8 3_566

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.078



