# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2048420'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H48 N16 O8 Zn4'
_chemical_formula_weight         1262.52

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.458(2)
_cell_length_b                   14.634(3)
_cell_length_c                   23.965(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5421.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.096
_cell_measurement_theta_max      27.196

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   0.350
_exptl_transmission_factor_max   0.695
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.816
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            123073
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.1743
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6037
_reflns_number_gt                3760
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1294P)²+30.5905P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6037
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2794
_refine_ls_wR_factor_gt          0.2361
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.32277(5) 0.69292(6) 0.57370(4) 0.0391(3) Uani 1 1 d . . . . .
Zn2 Zn 0.46005(6) 0.61937(7) 0.66241(4) 0.0423(3) Uani 1 1 d . . . . .
O2 O 0.3356(3) 0.6048(4) 0.6396(2) 0.0445(13) Uani 1 1 d . . . . .
O1 O 0.4448(3) 0.7169(4) 0.6035(3) 0.0490(14) Uani 1 1 d . . . . .
O4 O 0.3919(4) 0.4933(4) 0.7159(3) 0.0558(15) Uani 1 1 d . . . . .
O3 O 0.6010(4) 0.7044(5) 0.6421(3) 0.0606(17) Uani 1 1 d . . . . .
N1 N 0.3172(4) 0.8280(5) 0.5479(3) 0.0467(16) Uani 1 1 d . . . . .
N2 N 0.1909(4) 0.6764(4) 0.5806(3) 0.0422(15) Uani 1 1 d . . . . .
N5 N 0.3390(5) 0.6237(5) 0.5010(3) 0.0544(18) Uani 1 1 d . . . . .
N6 N 0.4020(8) 0.6826(8) 0.9120(5) 0.099(4) Uani 1 1 d . . . . .
N3 N 0.4672(5) 0.6799(6) 0.7355(3) 0.065(2) Uani 1 1 d . . . . .
C20 C 0.2759(5) 0.5608(5) 0.6693(3) 0.0405(17) Uani 1 1 d . . . . .
C19 C 0.3038(5) 0.5009(6) 0.7111(4) 0.0468(19) Uani 1 1 d . . . . .
N8 N 0.3481(5) 0.5691(7) 0.4058(3) 0.070(3) Uani 1 1 d . . . . .
C24 C 0.3470(5) 0.5976(6) 0.4566(4) 0.0461(19) Uani 1 1 d . . . . .
C10 C 0.1532(5) 0.8298(6) 0.5422(3) 0.0437(18) Uani 1 1 d . . . . .
C2 C 0.5805(5) 0.7864(6) 0.6183(3) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.4944(5) 0.7897(5) 0.5985(3) 0.0418(17) Uani 1 1 d . . . . .
C15 C 0.1877(5) 0.5686(6) 0.6589(4) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.1584(7) 0.4620(10) 0.7343(6) 0.094(5) Uani 1 1 d . . . . .
H17 H 0.119022 0.430288 0.756331 0.113 Uiso 1 1 calc R U . . .
C22 C 0.4506(9) 0.7078(9) 0.7776(5) 0.0844(19) Uani 1 1 d . . . . .
C23 C 0.4160(9) 0.7091(9) 0.8688(5) 0.0844(19) Uani 1 1 d . . . . .
C18 C 0.2470(6) 0.4530(7) 0.7435(4) 0.067(3) Uani 1 1 d . . . . .
H18 H 0.267272 0.414517 0.771463 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4658(5) 0.8712(6) 0.5731(4) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.1506(5) 0.6257(6) 0.6159(4) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.090574 0.625926 0.613547 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3800(6) 0.8843(6) 0.5501(4) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.369330 0.941632 0.534786 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0823(6) 0.8730(6) 0.5054(4) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.026665 0.851083 0.517089 0.094 Uiso 1 1 calc R U . . .
H12B H 0.091974 0.856473 0.467151 0.094 Uiso 1 1 calc R U . . .
H12C H 0.084275 0.938268 0.509100 0.094 Uiso 1 1 calc R U . . .
C5 C 0.5241(6) 0.9453(7) 0.5695(4) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.505140 1.000105 0.554199 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1454(6) 0.8645(7) 0.6013(4) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.194094 0.843823 0.622727 0.090 Uiso 1 1 calc R U . . .
H11B H 0.093003 0.841686 0.617671 0.090 Uiso 1 1 calc R U . . .
H11C H 0.144189 0.930094 0.601104 0.090 Uiso 1 1 calc R U . . .
C3 C 0.6364(6) 0.8584(7) 0.6127(4) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.693148 0.853670 0.625269 0.069 Uiso 1 1 calc R U . . .
C9 C 0.2395(6) 0.8568(6) 0.5168(4) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.242705 0.831280 0.479506 0.066 Uiso 1 1 calc R U . . .
H9B H 0.240784 0.922841 0.513102 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6074(6) 0.9387(7) 0.5878(4) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.644811 0.988015 0.583754 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1383(5) 0.7258(6) 0.5398(4) 0.0474(19) Uani 1 1 d . . . . .
H13A H 0.077638 0.713109 0.546803 0.057 Uiso 1 1 calc R U . . .
H13B H 0.152048 0.703920 0.502688 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1302(6) 0.5181(8) 0.6927(5) 0.080(4) Uani 1 1 d . . . . .
H16 H 0.071087 0.523226 0.686318 0.097 Uiso 1 1 calc R U . . .
C1 C 0.6840(6) 0.6940(8) 0.6664(6) 0.080(4) Uani 1 1 d . . . . .
H1A H 0.727576 0.710205 0.639578 0.120 Uiso 1 1 calc R U . . .
H1B H 0.691995 0.631674 0.677692 0.120 Uiso 1 1 calc R U . . .
H1C H 0.688764 0.733257 0.698351 0.120 Uiso 1 1 calc R U . . .
C21 C 0.4263(7) 0.4201(9) 0.7468(5) 0.080(4) Uani 1 1 d . . . . .
H21A H 0.425285 0.435032 0.785818 0.120 Uiso 1 1 calc R U . . .
H21B H 0.484876 0.409130 0.735305 0.120 Uiso 1 1 calc R U . . .
H21C H 0.392268 0.366270 0.740404 0.120 Uiso 1 1 calc R U . . .
N7 N 0.4344(7) 0.7520(7) 0.8230(4) 0.0844(19) Uani 1 1 d . . . . .
C25 C 0.4131(5) 0.5226(6) 0.3856(3) 0.0434(18) Uani 1 1 d . . . . .
N4 N 0.4637(4) 0.4803(5) 0.3632(3) 0.0502(17) Uani 1 1 d . . . . .


_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 2.030(7) . ?
Zn1 O1 2.048(5) . ?
Zn1 O2 2.049(6) . ?
Zn1 N2 2.059(7) . ?
Zn1 N1 2.073(7) . ?
Zn2 N3 1.965(8) . ?
Zn2 N4 1.973(7) 5_666 ?
Zn2 O2 2.012(5) . ?
Zn2 O1 2.020(6) . ?
Zn2 O4 2.481(6) . ?
O2 C20 1.331(9) . ?
O1 C7 1.317(9) . ?
O4 C19 1.371(10) . ?
O4 C21 1.407(12) . ?
O3 C2 1.366(11) . ?
O3 C1 1.417(11) . ?
N1 C8 1.274(11) . ?
N1 C9 1.476(11) . ?
N2 C14 1.286(11) . ?
N2 C13 1.463(10) . ?
N5 C24 1.139(11) . ?
N6 C23 1.127(15) . ?
N3 C22 1.120(13) . ?
C20 C15 1.391(11) . ?
C20 C19 1.399(11) . ?
C19 C18 1.365(12) . ?
N8 C24 1.285(11) . ?
N8 C25 1.308(11) . ?
C10 C11 1.509(12) . ?
C10 C9 1.519(12) . ?
C10 C13 1.540(12) . ?
C10 C12 1.541(11) . ?
C2 C3 1.369(12) . ?
C2 C7 1.415(12) . ?
C7 C6 1.409(13) . ?
C15 C16 1.410(12) . ?
C15 C14 1.446(12) . ?
C17 C16 1.363(15) . ?
C17 C18 1.393(14) . ?
C17 H17 0.9300 . ?
C22 N7 1.290(14) . ?
C23 N7 1.296(15) . ?
C18 H18 0.9300 . ?
C6 C5 1.412(12) . ?
C6 C8 1.450(13) . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 C4 1.363(14) . ?
C5 H5 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3 C4 1.392(14) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 H16 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 N4 1.132(10) . ?

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 O1 105.7(3) . . ?
N5 Zn1 O2 109.6(3) . . ?
O1 Zn1 O2 75.5(2) . . ?
N5 Zn1 N2 97.6(3) . . ?
O1 Zn1 N2 154.7(3) . . ?
O2 Zn1 N2 87.7(2) . . ?
N5 Zn1 N1 103.0(3) . . ?
O1 Zn1 N1 88.8(3) . . ?
O2 Zn1 N1 146.5(3) . . ?
N2 Zn1 N1 95.5(3) . . ?
N3 Zn2 N4 125.2(3) . 5_666 ?
N3 Zn2 O2 110.1(3) . . ?
N4 Zn2 O2 114.1(3) 5_666 . ?
N3 Zn2 O1 108.1(3) . . ?
N4 Zn2 O1 112.0(3) 5_666 . ?
O2 Zn2 O1 76.9(2) . . ?
N3 Zn2 O4 84.2(3) . . ?
N4 Zn2 O4 82.2(3) 5_666 . ?
O2 Zn2 O4 69.8(2) . . ?
O1 Zn2 O4 146.8(2) . . ?
C20 O2 Zn2 124.6(5) . . ?
C20 O2 Zn1 130.6(5) . . ?
Zn2 O2 Zn1 103.6(2) . . ?
C7 O1 Zn2 124.6(5) . . ?
C7 O1 Zn1 129.9(5) . . ?
Zn2 O1 Zn1 103.3(2) . . ?
C19 O4 C21 118.8(7) . . ?
C19 O4 Zn2 108.6(5) . . ?
C21 O4 Zn2 132.6(6) . . ?
C2 O3 C1 118.4(8) . . ?
C8 N1 C9 117.1(8) . . ?
C8 N1 Zn1 125.0(6) . . ?
C9 N1 Zn1 117.2(5) . . ?
C14 N2 C13 117.1(7) . . ?
C14 N2 Zn1 126.9(6) . . ?
C13 N2 Zn1 116.0(5) . . ?
C24 N5 Zn1 169.6(8) . . ?
C22 N3 Zn2 162.8(10) . . ?
O2 C20 C15 122.9(7) . . ?
O2 C20 C19 118.3(7) . . ?
C15 C20 C19 118.8(7) . . ?
C18 C19 O4 123.4(8) . . ?
C18 C19 C20 122.1(8) . . ?
O4 C19 C20 114.6(7) . . ?
C24 N8 C25 122.0(8) . . ?
N5 C24 N8 174.4(9) . . ?
C11 C10 C9 111.0(7) . . ?
C11 C10 C13 110.8(8) . . ?
C9 C10 C13 112.0(7) . . ?
C11 C10 C12 110.0(7) . . ?
C9 C10 C12 106.7(7) . . ?
C13 C10 C12 106.1(7) . . ?
O3 C2 C3 124.8(8) . . ?
O3 C2 C7 112.8(7) . . ?
C3 C2 C7 122.3(9) . . ?
O1 C7 C6 122.8(7) . . ?
O1 C7 C2 119.2(7) . . ?
C6 C7 C2 117.9(7) . . ?
C20 C15 C16 118.1(8) . . ?
C20 C15 C14 124.3(7) . . ?
C16 C15 C14 117.6(8) . . ?
C16 C17 C18 119.1(9) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N3 C22 N7 171.3(14) . . ?
N6 C23 N7 170.8(14) . . ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C7 C6 C5 118.4(8) . . ?
C7 C6 C8 124.3(8) . . ?
C5 C6 C8 117.3(9) . . ?
N2 C14 C15 127.7(7) . . ?
N2 C14 H14 116.2 . . ?
C15 C14 H14 116.2 . . ?
N1 C8 C6 128.8(9) . . ?
N1 C8 H8 115.6 . . ?
C6 C8 H8 115.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 C6 121.9(10) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C3 C4 119.2(9) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N1 C9 C10 116.0(7) . . ?
N1 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N1 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C5 C4 C3 120.1(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N2 C13 C10 112.4(6) . . ?
N2 C13 H13A 109.1 . . ?
C10 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
C10 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C17 C16 C15 122.3(9) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N7 C23 120.9(11) . . ?
N4 C25 N8 172.4(9) . . ?
C25 N4 Zn2 164.5(8) . 5_666 ?

_refine_diff_density_max         1.356
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.157



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2048421'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay'
;Jadavpur University, kolkata
India
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 N8 O4 Zn2'
_chemical_formula_weight         659.31

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           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'

_cell_length_a                   8.7813(11)
_cell_length_b                   15.1028(18)
_cell_length_c                   11.4147(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.628(4)
_cell_angle_gamma                90
_cell_volume                     1492.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.197
_cell_measurement_theta_max      27.190

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   0.386
_exptl_transmission_factor_max   0.718
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19657
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.697
_diffrn_reflns_theta_max         27.190
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6581
_reflns_number_gt                5274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.993

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6581
_refine_ls_number_parameters     363
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_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 0.54485(7) 0.77404(5) 0.17808(6) 0.0358(2) Uani 1 1 d . . . . .
Zn2 Zn 0.50157(8) 0.72123(5) -0.09073(7) 0.0427(3) Uani 1 1 d . . . . .
O2 O 0.6408(7) 0.7934(4) 0.0297(6) 0.0427(14) Uani 1 1 d . . . . .
O4 O 0.7536(8) 0.7690(4) -0.1672(6) 0.0550(17) Uani 1 1 d . . . . .
C15 C 0.7976(9) 0.9061(5) 0.2207(8) 0.0429(18) Uani 1 1 d . . . . .
H15 H 0.856529 0.946447 0.270643 0.051 Uiso 1 1 calc R U . . .
N2 N 0.6867(7) 0.8730(4) 0.2609(6) 0.0394(13) Uani 1 1 d . . . . .
N1 N 0.3741(9) 0.7902(5) 0.2767(7) 0.0481(17) Uani 1 1 d . . . . .
C21 C 0.7715(9) 0.8360(5) 0.0186(8) 0.0381(17) Uani 1 1 d . . . . .
C18 C 1.0423(11) 0.9238(7) -0.0088(10) 0.066(3) Uani 1 1 d . . . . .
H18 H 1.132889 0.952832 -0.018128 0.079 Uiso 1 1 calc R U . . .
C17 C 0.9837(10) 0.9354(7) 0.0902(9) 0.056(2) Uani 1 1 d . . . . .
H17 H 1.032771 0.973365 0.148678 0.067 Uiso 1 1 calc R U . . .
C20 C 0.8346(10) 0.8256(5) -0.0856(8) 0.0437(19) Uani 1 1 d . . . . .
C16 C 0.8485(9) 0.8910(5) 0.1076(8) 0.0389(17) Uani 1 1 d . . . . .
C6 C 0.0268(10) 0.6676(7) 0.1543(9) 0.061(3) Uani 1 1 d . . . . .
H6 H -0.022925 0.679718 0.218376 0.073 Uiso 1 1 calc R U . . .
C3 C 0.1694(10) 0.6354(6) -0.0406(8) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.0286(10) 0.5976(7) -0.0325(10) 0.062(3) Uani 1 1 d . . . . .
H4 H -0.020136 0.561080 -0.093017 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6422(13) 0.5368(7) -0.1176(13) 0.090(2) Uani 1 1 d . . . . .
O3 O 0.2428(8) 0.6255(5) -0.1351(7) 0.069(2) Uani 1 1 d . . . . .
O1 O 0.3826(8) 0.7259(4) 0.0436(6) 0.0482(18) Uani 1 1 d . . . . .
N7 N 0.1745(11) 0.8544(7) -0.3522(8) 0.078(3) Uani 1 1 d . . . . .
C19 C 0.9692(10) 0.8682(6) -0.0989(9) 0.057(2) Uani 1 1 d . . . . .
H19 H 1.011334 0.860107 -0.167608 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7163(17) 0.6886(10) -0.3505(11) 0.092(4) Uani 1 1 d . . . . .
H23A H 0.751663 0.630119 -0.326755 0.139 Uiso 1 1 calc R U . . .
H23B H 0.725553 0.697936 -0.432186 0.139 Uiso 1 1 calc R U . . .
H23C H 0.610199 0.694853 -0.341243 0.139 Uiso 1 1 calc R U . . .
N4 N 0.5893(9) 0.6023(5) -0.1012(7) 0.0591(19) Uani 1 1 d . . . . .
C24 C 0.2878(9) 0.8132(6) -0.2898(8) 0.0495(19) Uani 1 1 d . . . . .
C7 C 0.1737(10) 0.7059(6) 0.1498(9) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.2374(10) 0.7568(7) 0.2508(9) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.171992 0.767402 0.305473 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8124(14) 0.7555(8) -0.2744(9) 0.069(3) Uani 1 1 d . . . . .
H22A H 0.918401 0.734965 -0.256250 0.083 Uiso 1 1 calc R U . . .
H22B H 0.811503 0.811063 -0.317191 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6716(10) 0.8993(7) 0.3823(7) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.731032 0.952939 0.402461 0.062 Uiso 1 1 calc R U . . .
H14B H 0.716092 0.853314 0.436693 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2445(9) 0.6900(5) 0.0518(7) 0.0387(17) Uani 1 1 d . . . . .
C1 C 0.2716(19) 0.5654(14) -0.3238(14) 0.134(7) Uani 1 1 d . . . . .
H1A H 0.289260 0.625794 -0.344148 0.201 Uiso 1 1 calc R U . . .
H1B H 0.212788 0.535984 -0.391103 0.201 Uiso 1 1 calc R U . . .
H1C H 0.368951 0.535862 -0.301491 0.201 Uiso 1 1 calc R U . . .
C25 C 0.0910(13) 0.8153(10) -0.4434(10) 0.078(3) Uani 1 1 d . . . . .
C5 C -0.0405(11) 0.6142(8) 0.0668(11) 0.070(3) Uani 1 1 d . . . . .
H5 H -0.134687 0.587896 0.072421 0.084 Uiso 1 1 calc R U . . .
N6 N 0.0083(14) 0.7897(11) -0.5244(12) 0.122(5) Uani 1 1 d . . . . .
N3 N 0.3940(10) 0.7863(5) -0.2280(8) 0.060(2) Uani 1 1 d . . . . .
C2 C 0.1861(14) 0.5633(8) -0.2244(10) 0.084(3) Uani 1 1 d . . . . .
H2A H 0.078051 0.575491 -0.253671 0.101 Uiso 1 1 calc R U . . .
H2B H 0.193186 0.504339 -0.190032 0.101 Uiso 1 1 calc R U . . .
N8 N 0.7244(11) 0.4669(6) -0.1303(11) 0.090(2) Uani 1 1 d . . . . .
C10 C 0.4112(12) 0.8312(7) 0.3966(8) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.468691 0.788698 0.450535 0.072 Uiso 1 1 calc R U . . .
H10B H 0.315332 0.843433 0.425160 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5038(9) 0.9159(5) 0.4008(7) 0.0421(16) Uani 1 1 d . . . . .
C13 C 0.5136(12) 0.9548(7) 0.5259(8) 0.067(3) Uani 1 1 d . . . . .
H13A H 0.411418 0.961908 0.543905 0.100 Uiso 1 1 calc R U . . .
H13B H 0.564060 1.011391 0.529315 0.100 Uiso 1 1 calc R U . . .
H13C H 0.571641 0.915537 0.582674 0.100 Uiso 1 1 calc R U . . .
C12 C 0.4271(14) 0.9827(7) 0.3107(9) 0.075(3) Uani 1 1 d . . . . .
H12A H 0.411968 0.956747 0.232864 0.112 Uiso 1 1 calc R U . . .
H12B H 0.491693 1.034081 0.311938 0.112 Uiso 1 1 calc R U . . .
H12C H 0.328937 0.999598 0.330261 0.112 Uiso 1 1 calc R U . . .
C27 C 0.6688(13) 0.3996(7) -0.1939(13) 0.090(2) Uani 1 1 d . . . . .
N5 N 0.6421(9) 0.3385(5) -0.2477(8) 0.0590(19) Uani 1 1 d . . . . .


_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 2.024(7) 2_565 ?
Zn1 N1 2.035(7) . ?
Zn1 O2 2.035(6) . ?
Zn1 O1 2.045(7) . ?
Zn1 N2 2.070(6) . ?
Zn1 Zn2 3.1314(11) . ?
Zn2 N3 1.954(9) . ?
Zn2 N4 1.967(7) . ?
Zn2 O1 1.996(7) . ?
Zn2 O2 2.002(6) . ?
O2 C21 1.341(9) . ?
O4 C20 1.371(11) . ?
O4 C22 1.420(11) . ?
C15 N2 1.249(9) . ?
C15 C16 1.453(11) . ?
C15 H15 0.9300 . ?
N2 C14 1.468(9) . ?
N1 C9 1.290(11) . ?
N1 C10 1.488(11) . ?
C21 C16 1.396(12) . ?
C21 C20 1.402(11) . ?
C18 C17 1.329(13) . ?
C18 C19 1.397(14) . ?
C18 H18 0.9300 . ?
C17 C16 1.406(11) . ?
C17 H17 0.9300 . ?
C20 C19 1.377(12) . ?
C6 C5 1.342(15) . ?
C6 C7 1.423(11) . ?
C6 H6 0.9300 . ?
C3 O3 1.355(11) . ?
C3 C4 1.379(12) . ?
C3 C8 1.412(12) . ?
C4 C5 1.395(15) . ?
C4 H4 0.9300 . ?
C26 N4 1.121(11) . ?
C26 N8 1.301(13) . ?
O3 C2 1.414(11) . ?
O1 C8 1.346(9) . ?
N7 C24 1.283(12) . ?
N7 C25 1.309(16) . ?
C19 H19 0.9300 . ?
C23 C22 1.497(17) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N3 1.146(12) . ?
C7 C8 1.388(12) . ?
C7 C9 1.421(14) . ?
C9 H9 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C14 C11 1.544(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 C2 1.462(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 N6 1.144(17) . ?
C5 H5 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N8 C27 1.296(13) . ?
C10 C11 1.513(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.516(13) . ?
C11 C13 1.532(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C27 N5 1.111(12) . ?

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 N1 99.7(3) 2_565 . ?
N5 Zn1 O2 105.3(3) 2_565 . ?
N1 Zn1 O2 152.8(3) . . ?
N5 Zn1 O1 102.0(3) 2_565 . ?
N1 Zn1 O1 88.4(3) . . ?
O2 Zn1 O1 76.1(3) . . ?
N5 Zn1 N2 103.6(3) 2_565 . ?
N1 Zn1 N2 95.9(3) . . ?
O2 Zn1 N2 88.6(2) . . ?
O1 Zn1 N2 152.9(2) . . ?
N5 Zn1 Zn2 99.8(3) 2_565 . ?
N1 Zn1 Zn2 126.4(2) . . ?
O2 Zn1 Zn2 38.75(17) . . ?
O1 Zn1 Zn2 38.65(18) . . ?
N2 Zn1 Zn2 126.63(17) . . ?
N3 Zn2 N4 123.5(4) . . ?
N3 Zn2 O1 110.7(3) . . ?
N4 Zn2 O1 109.8(3) . . ?
N3 Zn2 O2 115.7(3) . . ?
N4 Zn2 O2 109.8(3) . . ?
O1 Zn2 O2 78.0(2) . . ?
N3 Zn2 Zn1 128.4(3) . . ?
N4 Zn2 Zn1 107.9(2) . . ?
O1 Zn2 Zn1 39.78(19) . . ?
O2 Zn2 Zn1 39.53(17) . . ?
C21 O2 Zn2 129.1(5) . . ?
C21 O2 Zn1 128.9(6) . . ?
Zn2 O2 Zn1 101.7(2) . . ?
C20 O4 C22 117.0(8) . . ?
N2 C15 C16 129.7(8) . . ?
N2 C15 H15 115.2 . . ?
C16 C15 H15 115.2 . . ?
C15 N2 C14 116.0(7) . . ?
C15 N2 Zn1 124.6(5) . . ?
C14 N2 Zn1 118.9(5) . . ?
C9 N1 C10 115.2(7) . . ?
C9 N1 Zn1 124.7(6) . . ?
C10 N1 Zn1 119.4(6) . . ?
O2 C21 C16 122.3(7) . . ?
O2 C21 C20 119.5(8) . . ?
C16 C21 C20 118.2(7) . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C17 C16 120.9(9) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O4 C20 C19 125.0(8) . . ?
O4 C20 C21 114.4(7) . . ?
C19 C20 C21 120.6(8) . . ?
C21 C16 C17 119.8(8) . . ?
C21 C16 C15 123.8(7) . . ?
C17 C16 C15 116.3(8) . . ?
C5 C6 C7 120.4(10) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
O3 C3 C4 123.9(9) . . ?
O3 C3 C8 115.8(7) . . ?
C4 C3 C8 120.3(9) . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N4 C26 N8 170.9(11) . . ?
C3 O3 C2 119.4(8) . . ?
C8 O1 Zn2 129.3(6) . . ?
C8 O1 Zn1 127.9(6) . . ?
Zn2 O1 Zn1 101.6(3) . . ?
C24 N7 C25 120.2(11) . . ?
C20 C19 C18 119.8(9) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 N4 Zn2 173.3(11) . . ?
N3 C24 N7 171.7(12) . . ?
C8 C7 C9 125.4(7) . . ?
C8 C7 C6 119.4(9) . . ?
C9 C7 C6 115.2(8) . . ?
N1 C9 C7 128.5(8) . . ?
N1 C9 H9 115.7 . . ?
C7 C9 H9 115.7 . . ?
O4 C22 C23 110.2(9) . . ?
O4 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
O4 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N2 C14 C11 114.4(7) . . ?
N2 C14 H14A 108.7 . . ?
C11 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
C11 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O1 C8 C7 121.1(7) . . ?
O1 C8 C3 119.8(8) . . ?
C7 C8 C3 119.1(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C25 N7 172.3(16) . . ?
C6 C5 C4 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C24 N3 Zn2 155.0(8) . . ?
O3 C2 C1 112.3(10) . . ?
O3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C27 N8 C26 122.3(10) . . ?
N1 C10 C11 114.5(7) . . ?
N1 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 111.5(8) . . ?
C10 C11 C13 107.5(7) . . ?
C12 C11 C13 109.1(7) . . ?
C10 C11 C14 112.2(7) . . ?
C12 C11 C14 109.9(7) . . ?
C13 C11 C14 106.5(7) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C27 N8 170.2(13) . . ?
C27 N5 Zn1 164.5(10) . 2_564 ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.341



