# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1967187'
loop_
_audit_author_name
_audit_author_address
'P. K. Sudhadevi Antharjanam '
;Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras, Chennai 
India
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H23 N6 O4 Zn, C2 H3 O2, H2 O'

_chemical_formula_sum            'C29 H28 N6 O7 Zn'
_chemical_formula_weight         637.94

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.085(2)
_cell_length_b                   13.0294(10)
_cell_length_c                   17.1120(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.843(6)
_cell_angle_gamma                90
_cell_volume                     5836.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4937
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      23.03

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.899
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker,2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33696
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_av_R_equivalents  0.1915
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         23.687
_diffrn_reflns_theta_full        23.687
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             4289
_reflns_number_gt                1540
_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.
 
 _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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1582P)²+32.2795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4289
_refine_ls_number_parameters     403
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2563
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.3571
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.60545(6) 0.25617(13) 0.53671(10) 0.0909(8) Uani 1 1 d . . . . .
C1 C 0.5825(7) 0.5021(17) 0.5194(11) 0.109(5) Uani 1 1 d . . . . .
H1 H 0.6127 0.5100 0.5697 0.130 Uiso 1 1 calc R U . . .
C2 C 0.5551(8) 0.5894(15) 0.4800(15) 0.125(6) Uani 1 1 d . . . . .
H2 H 0.5665 0.6543 0.5029 0.150 Uiso 1 1 calc R U . . .
C3 C 0.5109(10) 0.577(2) 0.4066(16) 0.135(8) Uani 1 1 d . . . . .
H3 H 0.4910 0.6338 0.3795 0.162 Uiso 1 1 calc R U . . .
C4 C 0.4956(8) 0.483(2) 0.3730(13) 0.116(6) Uani 1 1 d . . . . .
C5 C 0.5260(7) 0.3986(17) 0.4197(13) 0.095(5) Uani 1 1 d . . . . .
C6 C 0.5081(7) 0.302(2) 0.3870(11) 0.109(6) Uani 1 1 d . . . . .
C7 C 0.4628(8) 0.287(2) 0.3093(14) 0.148(8) Uani 1 1 d . . . . .
C8 C 0.4349(8) 0.373(2) 0.2676(13) 0.143(7) Uani 1 1 d . U . . .
H8 H 0.4044 0.3649 0.2178 0.171 Uiso 1 1 calc R U . . .
C9 C 0.4515(9) 0.469(2) 0.2984(14) 0.149(8) Uani 1 1 d . U . . .
H9 H 0.4326 0.5257 0.2684 0.178 Uiso 1 1 calc R U . . .
C10 C 0.5200(8) 0.122(2) 0.4086(16) 0.159(8) Uani 1 1 d . . . . .
H10 H 0.5401 0.0678 0.4408 0.191 Uiso 1 1 calc R U . . .
C11 C 0.4722(11) 0.101(3) 0.3333(19) 0.213(13) Uani 1 1 d . . . . .
H11 H 0.4597 0.0350 0.3177 0.256 Uiso 1 1 calc R U . . .
C12 C 0.4461(10) 0.187(3) 0.2853(17) 0.189(12) Uani 1 1 d . . . . .
H12 H 0.4161 0.1770 0.2350 0.227 Uiso 1 1 calc R U . . .
C13 C 0.6212(7) 0.2941(13) 0.7178(10) 0.093(5) Uani 1 1 d . . . . .
C14 C 0.6012(7) 0.2822(13) 0.7785(12) 0.122(6) Uani 1 1 d . . . . .
H14 H 0.5722 0.2426 0.7659 0.146 Uiso 1 1 calc R U . . .
C15 C 0.6259(11) 0.3309(17) 0.8571(15) 0.145(9) Uani 1 1 d . . . . .
H15 H 0.6135 0.3201 0.8982 0.174 Uiso 1 1 calc R U . . .
C16 C 0.6674(10) 0.3942(16) 0.8797(13) 0.143(8) Uani 1 1 d . . . . .
H16 H 0.6814 0.4292 0.9324 0.171 Uiso 1 1 calc R U . . .
C17 C 0.6867(7) 0.4028(12) 0.8213(10) 0.112(5) Uani 1 1 d . . . . .
H17 H 0.7154 0.4437 0.8354 0.134 Uiso 1 1 calc R U . . .
C18 C 0.6655(6) 0.3527(11) 0.7392(10) 0.085(4) Uani 1 1 d . . . . .
C19 C 0.6896(5) 0.3693(10) 0.6828(10) 0.082(4) Uani 1 1 d . . . . .
H19 H 0.7188 0.4100 0.7034 0.099 Uiso 1 1 calc R U . . .
C20 C 0.6809(6) 0.3184(10) 0.4780(8) 0.070(3) Uani 1 1 d . . . . .
C21 C 0.7206(5) 0.3303(10) 0.3182(9) 0.085(4) Uani 1 1 d . . . . .
H21 H 0.7482 0.3736 0.3483 0.102 Uiso 1 1 calc R U . . .
C22 C 0.7115(5) 0.2969(12) 0.2333(9) 0.082(4) Uani 1 1 d . . . . .
C23 C 0.6767(7) 0.2189(13) 0.1904(10) 0.109(5) Uani 1 1 d . . . . .
H23 H 0.6578 0.1877 0.2158 0.131 Uiso 1 1 calc R U . . .
C24 C 0.6710(7) 0.1887(14) 0.1076(12) 0.132(6) Uani 1 1 d . . . . .
H24 H 0.6481 0.1372 0.0769 0.159 Uiso 1 1 calc R U . . .
C25 C 0.7006(9) 0.2379(16) 0.0726(11) 0.129(7) Uani 1 1 d . . . . .
H25 H 0.6970 0.2174 0.0181 0.154 Uiso 1 1 calc R U . . .
C26 C 0.7332(7) 0.3113(13) 0.1126(11) 0.105(5) Uani 1 1 d . . . . .
H26 H 0.7516 0.3428 0.0865 0.126 Uiso 1 1 calc R U . . .
C27 C 0.7395(6) 0.3406(11) 0.1925(9) 0.080(4) Uani 1 1 d . . . . .
C28 C 0.8132(6) 0.5224(10) 0.0828(11) 0.087(4) Uani 1 1 d . . . . .
C29 C 0.8634(7) 0.4743(12) 0.1266(10) 0.130(6) Uani 1 1 d . . . . .
H29A H 0.8794 0.4724 0.0879 0.195 Uiso 1 1 calc R U . . .
H29B H 0.8842 0.5132 0.1774 0.195 Uiso 1 1 calc R U . . .
H29C H 0.8595 0.4056 0.1432 0.195 Uiso 1 1 calc R U . . .
N1 N 0.5685(5) 0.4103(12) 0.4903(9) 0.091(4) Uani 1 1 d . . . . .
N2 N 0.5351(5) 0.2188(15) 0.4323(9) 0.119(5) Uani 1 1 d . . . . .
N3 N 0.6739(4) 0.3321(8) 0.6063(7) 0.081(3) Uani 1 1 d . . . . .
N4 N 0.7009(4) 0.3552(8) 0.5596(7) 0.086(3) Uani 1 1 d . . . . .
H4A H 0.7286 0.3906 0.5811 0.104 Uiso 1 1 calc R U . . .
N5 N 0.7092(4) 0.3399(8) 0.4367(7) 0.080(3) Uani 1 1 d . . . . .
H5A H 0.7368 0.3754 0.4607 0.096 Uiso 1 1 calc R U . . .
N6 N 0.6923(4) 0.3027(8) 0.3542(7) 0.077(3) Uani 1 1 d . . . . .
O2 O 0.5952(4) 0.2482(7) 0.6430(7) 0.097(3) Uani 1 1 d . . . . .
O3 O 0.6393(4) 0.2700(7) 0.4474(5) 0.084(3) Uani 1 1 d . . . . .
O4 O 0.7746(5) 0.4132(8) 0.2356(7) 0.120(4) Uani 1 1 d . . . . .
H4 H 0.7884 0.4326 0.2054 0.180 Uiso 1 1 calc R U . . .
O5 O 0.7880(4) 0.5306(7) 0.1235(6) 0.108(3) Uani 1 1 d . . . . .
O6 O 0.7999(3) 0.5571(7) 0.0080(6) 0.096(3) Uani 1 1 d . . . . .
O7 O 0.4890(13) -0.139(2) 0.3946(18) 0.310(16) Uani 0.75 1 d . . P . .
O1 O 0.6354(4) 0.1021(8) 0.5598(6) 0.103(3) Uani 1 1 d D . . . .
O8 O 0.629(3) 0.033(4) 0.690(3) 0.20(3) Uani 0.25 1 d . . P . .
H1B H 0.6676(13) 0.10(2) 0.591(10) 0.246 Uiso 1 1 d D U . . .
H1A H 0.621(6) 0.10(2) 0.594(9) 0.246 Uiso 1 1 d D 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 O2 1.970(10) . ?
Zn1 N3 2.073(11) . ?
Zn1 N2 2.104(14) . ?
Zn1 O1 2.155(10) . ?
Zn1 O3 2.156(8) . ?
Zn1 N1 2.253(14) . ?
C1 N1 1.291(18) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.36(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.34(2) . ?
C3 H3 0.9300 . ?
C4 C9 1.37(2) . ?
C4 C5 1.42(2) . ?
C5 N1 1.307(19) . ?
C5 C6 1.39(2) . ?
C6 N2 1.36(2) . ?
C6 C7 1.42(2) . ?
C7 C8 1.38(3) . ?
C7 C12 1.39(3) . ?
C8 C9 1.36(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N2 1.34(2) . ?
C10 C11 1.45(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O2 1.312(17) . ?
C13 C18 1.40(2) . ?
C13 C14 1.403(19) . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.37(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.424(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.435(17) . ?
C19 N3 1.278(14) . ?
C19 H19 0.9300 . ?
C20 O3 1.259(14) . ?
C20 N5 1.327(15) . ?
C20 N4 1.346(15) . ?
C21 N6 1.277(15) . ?
C21 C22 1.426(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.40(2) . ?
C22 C27 1.404(17) . ?
C23 C24 1.41(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.40(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.31(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.353(18) . ?
C26 H26 0.9300 . ?
C27 O4 1.350(15) . ?
C28 O5 1.215(16) . ?
C28 O6 1.249(16) . ?
C28 C29 1.459(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N3 N4 1.375(13) . ?
N4 H4A 0.8600 . ?
N5 N6 1.365(13) . ?
N5 H5A 0.8600 . ?
O4 H4 0.8200 . ?
O1 H1B 0.85(2) . ?
O1 H1A 0.86(2) . ?

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 N3 89.3(4) . . ?
O2 Zn1 N2 106.8(5) . . ?
N3 Zn1 N2 159.0(6) . . ?
O2 Zn1 O1 89.6(4) . . ?
N3 Zn1 O1 97.4(4) . . ?
N2 Zn1 O1 96.1(6) . . ?
O2 Zn1 O3 163.4(4) . . ?
N3 Zn1 O3 75.3(4) . . ?
N2 Zn1 O3 89.6(4) . . ?
O1 Zn1 O3 86.3(3) . . ?
O2 Zn1 N1 97.6(4) . . ?
N3 Zn1 N1 88.2(5) . . ?
N2 Zn1 N1 76.7(6) . . ?
O1 Zn1 N1 171.0(5) . . ?
O3 Zn1 N1 88.3(3) . . ?
N1 C1 C2 123.8(18) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 121(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C9 122(2) . . ?
C3 C4 C5 117(2) . . ?
C9 C4 C5 121(2) . . ?
N1 C5 C6 121.1(18) . . ?
N1 C5 C4 122(2) . . ?
C6 C5 C4 117(2) . . ?
N2 C6 C5 118.1(17) . . ?
N2 C6 C7 120(2) . . ?
C5 C6 C7 122(2) . . ?
C8 C7 C12 124(2) . . ?
C8 C7 C6 118(3) . . ?
C12 C7 C6 118(2) . . ?
C9 C8 C7 121(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 121(2) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N2 C10 C11 120(2) . . ?
N2 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 116(3) . . ?
C12 C11 H11 122.0 . . ?
C10 C11 H11 122.0 . . ?
C7 C12 C11 123(2) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
O2 C13 C18 125.2(13) . . ?
O2 C13 C14 115.0(18) . . ?
C18 C13 C14 119.8(17) . . ?
C15 C14 C13 118(2) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C16 C15 C14 125.1(19) . . ?
C16 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C17 C16 C15 116(2) . . ?
C17 C16 H16 121.9 . . ?
C15 C16 H16 121.9 . . ?
C16 C17 C18 123.5(18) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C13 C18 C17 117.5(14) . . ?
C13 C18 C19 124.7(14) . . ?
C17 C18 C19 117.8(16) . . ?
N3 C19 C18 124.8(14) . . ?
N3 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?
O3 C20 N5 126.3(13) . . ?
O3 C20 N4 120.8(12) . . ?
N5 C20 N4 112.9(14) . . ?
N6 C21 C22 122.2(14) . . ?
N6 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C27 118.6(14) . . ?
C23 C22 C21 121.9(13) . . ?
C27 C22 C21 119.4(15) . . ?
C22 C23 C24 118.2(16) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 118.6(16) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C24 123.4(16) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C25 C26 C27 118.9(16) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
O4 C27 C26 119.1(14) . . ?
O4 C27 C22 118.5(13) . . ?
C26 C27 C22 122.4(15) . . ?
O5 C28 O6 124.0(14) . . ?
O5 C28 C29 117.5(16) . . ?
O6 C28 C29 118.4(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C5 118.4(16) . . ?
C1 N1 Zn1 132.0(13) . . ?
C5 N1 Zn1 109.6(13) . . ?
C10 N2 C6 123(2) . . ?
C10 N2 Zn1 123.0(17) . . ?
C6 N2 Zn1 114.0(13) . . ?
C19 N3 N4 118.3(12) . . ?
C19 N3 Zn1 126.4(10) . . ?
N4 N3 Zn1 114.7(9) . . ?
C20 N4 N3 115.3(12) . . ?
C20 N4 H4A 122.3 . . ?
N3 N4 H4A 122.3 . . ?
C20 N5 N6 116.6(11) . . ?
C20 N5 H5A 121.7 . . ?
N6 N5 H5A 121.7 . . ?
C21 N6 N5 112.5(11) . . ?
C13 O2 Zn1 128.4(10) . . ?
C20 O3 Zn1 113.6(8) . . ?
C27 O4 H4 109.5 . . ?
Zn1 O1 H1B 109(10) . . ?
Zn1 O1 H1A 82(10) . . ?
H1B O1 H1A 108(4) . . ?

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
N1 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 C9 -179.2(16) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 N1 -3(2) . . . . ?
C9 C4 C5 N1 179.2(15) . . . . ?
C3 C4 C5 C6 176.1(16) . . . . ?
C9 C4 C5 C6 -1(2) . . . . ?
N1 C5 C6 N2 2(2) . . . . ?
C4 C5 C6 N2 -177.2(13) . . . . ?
N1 C5 C6 C7 -178.3(14) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
N2 C6 C7 C8 176.7(16) . . . . ?
C5 C6 C7 C8 -3(3) . . . . ?
N2 C6 C7 C12 4(3) . . . . ?
C5 C6 C7 C12 -175.5(19) . . . . ?
C12 C7 C8 C9 175(2) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?
C7 C8 C9 C4 -2(3) . . . . ?
C3 C4 C9 C8 -176(2) . . . . ?
C5 C4 C9 C8 1(3) . . . . ?
N2 C10 C11 C12 4(4) . . . . ?
C8 C7 C12 C11 -173(3) . . . . ?
C6 C7 C12 C11 -1(4) . . . . ?
C10 C11 C12 C7 -3(5) . . . . ?
O2 C13 C14 C15 -178.1(14) . . . . ?
C18 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
O2 C13 C18 C17 175.7(12) . . . . ?
C14 C13 C18 C17 -3(2) . . . . ?
O2 C13 C18 C19 -2(2) . . . . ?
C14 C13 C18 C19 179.3(12) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C16 C17 C18 C19 179.4(15) . . . . ?
C13 C18 C19 N3 0(2) . . . . ?
C17 C18 C19 N3 -177.7(12) . . . . ?
N6 C21 C22 C23 -11(2) . . . . ?
N6 C21 C22 C27 171.4(12) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C21 C22 C23 C24 -178.3(13) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 O4 177.3(15) . . . . ?
C25 C26 C27 C22 -2(2) . . . . ?
C23 C22 C27 O4 -177.5(12) . . . . ?
C21 C22 C27 O4 0.1(18) . . . . ?
C23 C22 C27 C26 1(2) . . . . ?
C21 C22 C27 C26 179.1(13) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C2 C1 N1 Zn1 177.8(10) . . . . ?
C6 C5 N1 C1 -177.7(14) . . . . ?
C4 C5 N1 C1 2(2) . . . . ?
C6 C5 N1 Zn1 3.9(16) . . . . ?
C4 C5 N1 Zn1 -176.7(11) . . . . ?
C11 C10 N2 C6 -2(3) . . . . ?
C11 C10 N2 Zn1 -176.8(16) . . . . ?
C5 C6 N2 C10 176.9(15) . . . . ?
C7 C6 N2 C10 -3(2) . . . . ?
C5 C6 N2 Zn1 -7.5(17) . . . . ?
C7 C6 N2 Zn1 172.9(12) . . . . ?
C18 C19 N3 N4 179.7(11) . . . . ?
C18 C19 N3 Zn1 9.0(18) . . . . ?
O3 C20 N4 N3 2.6(16) . . . . ?
N5 C20 N4 N3 -177.9(9) . . . . ?
C19 N3 N4 C20 -176.5(11) . . . . ?
Zn1 N3 N4 C20 -4.8(12) . . . . ?
O3 C20 N5 N6 -2.4(18) . . . . ?
N4 C20 N5 N6 178.2(10) . . . . ?
C22 C21 N6 N5 177.3(10) . . . . ?
C20 N5 N6 C21 177.4(10) . . . . ?
C18 C13 O2 Zn1 -6(2) . . . . ?
C14 C13 O2 Zn1 173.3(8) . . . . ?
N5 C20 O3 Zn1 -178.6(9) . . . . ?
N4 C20 O3 Zn1 0.9(14) . . . . ?

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
C11 H11 O7 0.93 2.57 3.27(5) 132.2 .
C21 H21 O6 0.93 2.64 3.390(17) 138.2 6_566
C26 H26 O5 0.93 2.63 3.24(2) 123.4 .
C29 H29B O8 0.96 2.53 3.05(4) 113.7 7_656
N4 H4A O5 0.86 1.86 2.723(15) 177.9 6_566
N5 H5A O6 0.86 1.87 2.727(14) 174.0 6_566
O4 H4 O5 0.82 1.89 2.613(14) 145.9 .
O1 H1A O2 0.86(2) 2.3(2) 2.911(13) 124(21) .
O1 H1A O8 0.86(2) 1.80(16) 2.49(4) 137(21) .

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.132

# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE:Due to the poor quality, the crystal is weakly diffracting 
at higher Brag angle. Weak higher angle reflections caused the error.
;
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to the poor quality, the crystal is weakly diffracting 
at higher Brag angle
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.191 Report
RESPONSE: same as above
;
_vrf_PLAT026_shelx               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: The crystal is not diffracting at higher angle.
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Due to the poor quality, the crystal is weakly diffracting 
at higher Brag angle. Weak higher angle reflections caused the error.
;
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C7       --C12              0.28 Ang.  
RESPONSE: The alert is due to disorder in the positions of atoms 
;
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03111 Ang.  
RESPONSE: The alert is due to the presence of disordered solvent molecules
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O2       ..O7       .       2.66 Ang.  
RESPONSE: The water molecule is disordered. Hence positions of Hydrogens
could not be located. Hence ignored. The alert is due to H-bond interaction
;
# end Validation Reply Form



