# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2017315'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-09-01 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            'C46 H46 N16 O8 Zn4'
_chemical_formula_weight         1212.55

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'
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.186(7)
_cell_length_b                   11.456(8)
_cell_length_c                   12.719(10)
_cell_angle_alpha                105.944(15)
_cell_angle_beta                 91.465(13)
_cell_angle_gamma                92.250(13)
_cell_volume                     1285.1(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.2835
_cell_measurement_theta_max      25.074

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             618
_exptl_transmission_factor_min   SADABS
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.912
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.8
_diffrn_reflns_number            38577
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_full        25.080
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4558
_reflns_number_gt                3894
_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 AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_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)+(0.0947P)²+1.2654P] 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         4545
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.176
_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
C11 C 0.1755(18) 0.1361(15) 1.1181(13) 0.128(7) Uani 0.534(15) 1 d . . P A 1
H11A H 0.071326 0.139720 1.114920 0.193 Uiso 0.534(15) 1 calc R U P A 1
H11B H 0.201206 0.053165 1.106019 0.193 Uiso 0.534(15) 1 calc R U P A 1
H11C H 0.213221 0.183177 1.188722 0.193 Uiso 0.534(15) 1 calc R U P A 1
C11A C 0.385(2) 0.214(2) 1.1618(13) 0.142(9) Uani 0.466(15) 1 d . . P A 2
H11D H 0.482521 0.215358 1.190716 0.213 Uiso 0.466(15) 1 calc R U P A 2
H11E H 0.348109 0.293884 1.184998 0.213 Uiso 0.466(15) 1 calc R U P A 2
H11F H 0.323885 0.158705 1.188199 0.213 Uiso 0.466(15) 1 calc R U P A 2
Zn2 Zn 0.32079(6) 0.32846(5) 0.65501(4) 0.0623(2) Uani 1 1 d . . . . .
O1 O 0.4484(4) 0.3213(3) 0.7820(3) 0.0737(9) Uani 1 1 d . . . . .
O3 O 0.6028(5) 0.4205(4) 0.6575(3) 0.0940(12) Uani 1 1 d . . . . .
N6 N 0.3984(5) 0.2501(4) 0.5126(4) 0.0773(11) Uani 1 1 d . . . . .
O2 O 0.1936(4) 0.2398(4) 0.7304(3) 0.0840(11) Uani 1 1 d . . . . .
N8 N 0.5946(7) -0.0275(5) 0.2613(5) 0.0995(16) Uani 1 1 d . . . . .
N3 N 0.2499(6) 0.4906(4) 0.6724(4) 0.0823(12) Uani 1 1 d . . . . .
C2 C 0.6664(6) 0.4244(5) 0.7566(4) 0.0722(13) Uani 1 1 d . . . . .
O4 O 0.0833(5) 0.2187(5) 0.5348(4) 0.1068(15) Uani 1 1 d . . . . .
C20 C 0.4678(9) 0.2079(6) 0.4432(6) 0.1110(14) Uani 1 1 d . . . . .
C7 C 0.5791(5) 0.3712(4) 0.8212(4) 0.0672(12) Uani 1 1 d . . . . .
C6 C 0.6289(7) 0.3772(6) 0.9254(5) 0.0842(15) Uani 1 1 d . . . . .
C21 C 0.5710(9) 0.0647(6) 0.3118(6) 0.1110(14) Uani 1 1 d . . . . .
C22 C 0.1989(7) 0.5777(5) 0.7162(5) 0.0786(14) Uani 1 1 d . . . . .
C3 C 0.8014(7) 0.4742(6) 0.7936(6) 0.0923(17) Uani 1 1 d . . . . .
H3 H 0.859957 0.506861 0.749131 0.111 Uiso 1 1 calc R U . . .
C5 C 0.7657(8) 0.4308(7) 0.9616(6) 0.106(2) Uani 1 1 d . . . . .
H5 H 0.799587 0.435583 1.032272 0.128 Uiso 1 1 calc R U . . .
N2 N 0.1723(7) 0.1403(5) 0.9176(5) 0.107(2) Uani 1 1 d . . . . .
H2 H 0.160959 0.051443 0.897390 0.129 Uiso 1 1 calc R U . . .
N4 N 0.1251(8) 0.6692(7) 0.7597(7) 0.134(3) Uani 1 1 d . . . . .
C18 C 0.0575(6) 0.1925(5) 0.7066(5) 0.0774(14) Uani 1 1 d . . . . .
C17 C -0.0033(6) 0.1792(6) 0.6023(6) 0.0884(16) Uani 1 1 d . . . . .
C14 C -0.1678(10) 0.1147(9) 0.7541(10) 0.133(3) Uani 1 1 d . . . . .
H14 H -0.226287 0.093504 0.805232 0.160 Uiso 1 1 calc R U . . .
N7 N 0.5555(7) 0.1763(5) 0.3633(5) 0.1110(14) Uani 1 1 d . . . . .
N1 N 0.4558(11) 0.2313(6) 0.9729(5) 0.149(3) Uani 1 1 d D . . . .
H1 H 0.535242 0.175823 0.952139 0.179 Uiso 1 1 calc R U . . .
C23 C 0.1846(9) 0.7695(7) 0.8267(7) 0.104(2) Uani 1 1 d . . . . .
C4 C 0.8502(8) 0.4759(7) 0.8957(7) 0.110(2) Uani 1 1 d . . . . .
H4 H 0.943077 0.508738 0.920427 0.132 Uiso 1 1 calc R U . . .
C13 C -0.0234(7) 0.1604(5) 0.7862(6) 0.0909(18) Uani 1 1 d . . . . .
C15 C -0.2230(9) 0.1008(10) 0.6535(12) 0.151(4) Uani 1 1 d . . . . .
H15 H -0.318307 0.069588 0.636257 0.181 Uiso 1 1 calc R U . . .
N5 N 0.2157(10) 0.8577(6) 0.8858(8) 0.162(4) Uani 1 1 d . . . . .
C8 C 0.5386(9) 0.3428(8) 1.0046(6) 0.118(3) Uani 1 1 d D . . . .
H8A H 0.601392 0.341535 1.066738 0.141 Uiso 1 1 calc R U . . .
H8B H 0.471392 0.406887 1.030403 0.141 Uiso 1 1 calc R U . . .
C16 C -0.1451(8) 0.1305(8) 0.5766(9) 0.126(3) Uani 1 1 d . . . . .
H16 H -0.185277 0.118732 0.506372 0.152 Uiso 1 1 calc R U . . .
C10 C 0.2359(15) 0.1838(12) 1.0360(8) 0.174(6) Uani 1 1 d . . . . .
H10 H 0.220015 0.271129 1.059797 0.209 Uiso 1 1 calc R U . A 1
C1 C 0.6856(10) 0.4648(9) 0.5837(7) 0.129(3) Uani 1 1 d . . . . .
H1A H 0.628223 0.456798 0.517709 0.194 Uiso 1 1 calc R U . . .
H1B H 0.713622 0.548924 0.616226 0.194 Uiso 1 1 calc R U . . .
H1C H 0.771332 0.418966 0.566821 0.194 Uiso 1 1 calc R U . . .
C19 C 0.0350(9) 0.2046(11) 0.4253(7) 0.143(3) Uani 1 1 d . . . . .
H19A H 0.109016 0.237188 0.387834 0.214 Uiso 1 1 calc R U . . .
H19B H 0.016072 0.119887 0.389097 0.214 Uiso 1 1 calc R U . . .
H19C H -0.052718 0.247265 0.424528 0.214 Uiso 1 1 calc R U . . .
C12 C 0.0317(9) 0.1873(7) 0.8995(6) 0.114(3) Uani 1 1 d . . . . .
H12A H 0.038530 0.274862 0.929879 0.137 Uiso 1 1 calc R U . . .
H12B H -0.039742 0.155262 0.940457 0.137 Uiso 1 1 calc R U . . .
Zn1 Zn 0.33909(7) 0.18751(5) 0.82667(4) 0.0698(2) Uani 1 1 d . . . . .
C9 C 0.3840(19) 0.1750(12) 1.0467(8) 0.184(5) Uani 1 1 d . . . . .
H9 H 0.404545 0.088545 1.024935 0.221 Uiso 1 1 calc R U . A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C10 1.420(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11A C9 1.408(19) . ?
C11A C10 2.02(2) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
Zn2 N3 1.949(5) . ?
Zn2 O2 1.953(4) . ?
Zn2 N6 1.954(4) . ?
Zn2 O1 1.993(4) . ?
Zn2 Zn1 3.0565(18) . ?
O1 C7 1.333(6) . ?
O1 Zn1 2.016(3) . ?
O3 C2 1.363(6) . ?
O3 C1 1.409(8) . ?
N6 C20 1.113(7) . ?
O2 C18 1.336(6) . ?
O2 Zn1 2.007(4) . ?
N8 C21 1.107(7) . ?
N8 Zn1 1.995(5) 2_656 ?
N3 C22 1.127(7) . ?
C2 C3 1.361(8) . ?
C2 C7 1.400(7) . ?
O4 C17 1.340(8) . ?
O4 C19 1.415(9) . ?
C20 N7 1.294(8) . ?
C7 C6 1.375(7) . ?
C6 C5 1.386(9) . ?
C6 C8 1.447(10) . ?
C21 N7 1.282(8) . ?
C22 N4 1.273(8) . ?
C3 C4 1.358(10) . ?
C3 H3 0.9300 . ?
C5 C4 1.346(11) . ?
C5 H5 0.9300 . ?
N2 C12 1.455(10) . ?
N2 C10 1.542(13) . ?
N2 Zn1 2.084(5) . ?
N2 H2 0.9800 . ?
N4 C23 1.317(11) . ?
C18 C13 1.390(8) . ?
C18 C17 1.393(9) . ?
C17 C16 1.391(9) . ?
C14 C15 1.329(14) . ?
C14 C13 1.415(11) . ?
C14 H14 0.9300 . ?
N1 C8 1.414(9) . ?
N1 C9 1.436(12) . ?
N1 Zn1 2.050(7) . ?
N1 H1 0.9800 . ?
C23 N5 1.103(10) . ?
C4 H4 0.9300 . ?
C13 C12 1.460(11) . ?
C15 C16 1.336(14) . ?
C15 H15 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 H16 0.9300 . ?
C10 C9 1.373(17) . ?
C10 H10 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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 . . ?
C9 C11A C10 42.6(8) . . ?
C9 C11A H11D 109.5 . . ?
C10 C11A H11D 152.1 . . ?
C9 C11A H11E 109.5 . . ?
C10 C11A H11E 85.7 . . ?
H11D C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
C10 C11A H11F 85.7 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N3 Zn2 O2 109.3(2) . . ?
N3 Zn2 N6 115.9(2) . . ?
O2 Zn2 N6 121.81(19) . . ?
N3 Zn2 O1 111.84(19) . . ?
O2 Zn2 O1 78.18(15) . . ?
N6 Zn2 O1 114.08(19) . . ?
N3 Zn2 Zn1 127.91(14) . . ?
O2 Zn2 Zn1 40.12(12) . . ?
N6 Zn2 Zn1 116.14(15) . . ?
O1 Zn2 Zn1 40.62(10) . . ?
C7 O1 Zn2 133.7(3) . . ?
C7 O1 Zn1 126.2(3) . . ?
Zn2 O1 Zn1 99.33(15) . . ?
C2 O3 C1 118.1(5) . . ?
C20 N6 Zn2 166.2(6) . . ?
C18 O2 Zn2 131.4(4) . . ?
C18 O2 Zn1 124.9(4) . . ?
Zn2 O2 Zn1 101.04(17) . . ?
C21 N8 Zn1 173.5(7) . 2_656 ?
C22 N3 Zn2 156.1(5) . . ?
C3 C2 O3 125.5(5) . . ?
C3 C2 C7 120.7(5) . . ?
O3 C2 C7 113.8(4) . . ?
C17 O4 C19 119.6(6) . . ?
N6 C20 N7 170.9(7) . . ?
O1 C7 C6 122.1(5) . . ?
O1 C7 C2 119.4(4) . . ?
C6 C7 C2 118.5(5) . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 C8 122.9(6) . . ?
C5 C6 C8 117.4(6) . . ?
N8 C21 N7 172.9(7) . . ?
N3 C22 N4 172.3(7) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C12 N2 C10 115.3(6) . . ?
C12 N2 Zn1 114.4(4) . . ?
C10 N2 Zn1 103.0(6) . . ?
C12 N2 H2 107.9 . . ?
C10 N2 H2 107.9 . . ?
Zn1 N2 H2 107.9 . . ?
C22 N4 C23 122.5(7) . . ?
O2 C18 C13 120.2(6) . . ?
O2 C18 C17 119.1(5) . . ?
C13 C18 C17 120.6(6) . . ?
O4 C17 C16 125.4(7) . . ?
O4 C17 C18 114.9(5) . . ?
C16 C17 C18 119.7(7) . . ?
C15 C14 C13 122.4(8) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C21 N7 C20 122.1(6) . . ?
C8 N1 C9 125.0(7) . . ?
C8 N1 Zn1 118.5(4) . . ?
C9 N1 Zn1 109.1(8) . . ?
C8 N1 H1 99.1 . . ?
C9 N1 H1 99.1 . . ?
Zn1 N1 H1 99.1 . . ?
N5 C23 N4 170.5(9) . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C18 C13 C14 116.0(8) . . ?
C18 C13 C12 121.4(6) . . ?
C14 C13 C12 122.1(7) . . ?
C14 C15 C16 121.7(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N1 C8 C6 119.1(7) . . ?
N1 C8 H8A 107.5 . . ?
C6 C8 H8A 107.5 . . ?
N1 C8 H8B 107.5 . . ?
C6 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?
C15 C16 C17 119.5(9) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C9 C10 C11 105.3(10) . . ?
C9 C10 N2 115.0(7) . . ?
C11 C10 N2 119.8(14) . . ?
C9 C10 C11A 44.0(9) . . ?
N2 C10 C11A 158.7(9) . . ?
C9 C10 H10 105.2 . . ?
C11 C10 H10 105.2 . . ?
N2 C10 H10 105.2 . . ?
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 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C12 C13 116.8(5) . . ?
N2 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
N2 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
N8 Zn1 O2 106.0(2) 2_656 . ?
N8 Zn1 O1 108.93(19) 2_656 . ?
O2 Zn1 O1 76.41(15) . . ?
N8 Zn1 N1 106.9(3) 2_656 . ?
O2 Zn1 N1 147.0(3) . . ?
O1 Zn1 N1 90.5(2) . . ?
N8 Zn1 N2 103.6(2) 2_656 . ?
O2 Zn1 N2 90.9(2) . . ?
O1 Zn1 N2 147.20(19) . . ?
N1 Zn1 N2 84.0(3) . . ?
N8 Zn1 Zn2 101.79(17) 2_656 . ?
O2 Zn1 Zn2 38.83(11) . . ?
O1 Zn1 Zn2 40.05(10) . . ?
N1 Zn1 Zn2 129.12(18) . . ?
N2 Zn1 Zn2 128.47(17) . . ?
C10 C9 C11A 93.3(14) . . ?
C10 C9 N1 109.3(10) . . ?
C11A C9 N1 128.7(14) . . ?
C10 C9 H9 107.8 . . ?
C11A C9 H9 107.8 . . ?
N1 C9 H9 107.8 . . ?

_refine_diff_density_max         1.135
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.250

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2017316'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-09-01 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 H56 N16 O8 Zn4'
_chemical_formula_weight         1270.67

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'
S S 0.1246 0.1234 '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                   15.2249(12)
_cell_length_b                   15.4358(13)
_cell_length_c                   24.040(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5649.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.2835
_cell_measurement_theta_max      25.074

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             2608.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.743
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.879
_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                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.8
_diffrn_reflns_number            81051
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         27.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6269
_reflns_number_gt                4771
_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 AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_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)+(0.0616P)²+5.0283P] 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         6313
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_restrained_S_all      1.228
_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 0.32751(2) 0.30214(3) 0.57290(2) 0.03934(14) Uani 1 1 d . . . . .
Zn2 Zn 0.46449(3) 0.38230(3) 0.65658(2) 0.04264(14) Uani 1 1 d . . . . .
O2 O 0.45552(15) 0.29077(16) 0.59756(11) 0.0446(6) Uani 1 1 d . . . . .
O1 O 0.34022(15) 0.39951(17) 0.62934(11) 0.0459(6) Uani 1 1 d . . . . .
O4 O 0.61067(18) 0.3070(2) 0.64338(14) 0.0621(8) Uani 1 1 d . . . . .
O3 O 0.3871(2) 0.4870(2) 0.71716(13) 0.0687(9) Uani 1 1 d . . . . .
N2 N 0.32288(19) 0.1682(2) 0.55912(15) 0.0454(7) Uani 1 1 d . . . . .
N1 N 0.18968(19) 0.31197(19) 0.58374(13) 0.0407(7) Uani 1 1 d . . . . .
H1 H 0.174061 0.287944 0.620150 0.049 Uiso 1 1 calc R U . . .
N8 N 0.6617(2) 0.6444(2) 0.50365(15) 0.0550(8) Uani 1 1 d . . . . .
N6 N 0.5382(2) 0.4824(2) 0.63450(15) 0.0511(8) Uani 1 1 d . . . . .
N3 N 0.4768(3) 0.3226(3) 0.72803(18) 0.0829(14) Uani 1 1 d . . . . .
N5 N 0.4108(6) 0.3242(6) 0.8985(3) 0.1571(17) Uani 1 1 d . . . . .
C7 C 0.2780(2) 0.4461(2) 0.65514(15) 0.0409(8) Uani 1 1 d . . . . .
C10 C 0.1565(2) 0.1657(2) 0.54271(17) 0.0457(9) Uani 1 1 d . . . . .
C23 C 0.6478(3) 0.6145(3) 0.54652(18) 0.0530(10) Uani 1 1 d . . . . .
C9 C 0.1413(2) 0.2635(2) 0.53983(16) 0.0444(8) Uani 1 1 d . . . . .
H9A H 0.159777 0.284373 0.503619 0.053 Uiso 1 1 calc R U . . .
H9B H 0.078980 0.275018 0.543572 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5841(2) 0.5305(3) 0.61381(16) 0.0480(9) Uani 1 1 d . . . . .
C2 C 0.3006(3) 0.4935(3) 0.70293(17) 0.0520(9) Uani 1 1 d . . . . .
C15 C 0.4874(2) 0.1463(3) 0.56700(17) 0.0467(9) Uani 1 1 d . . . . .
C12 C 0.0920(3) 0.1233(3) 0.5019(2) 0.0636(12) Uani 1 1 d . . . . .
H12A H 0.103038 0.144452 0.465043 0.095 Uiso 1 1 calc R U . . .
H12B H 0.099652 0.061588 0.502687 0.095 Uiso 1 1 calc R U . . .
H12C H 0.032919 0.137382 0.512582 0.095 Uiso 1 1 calc R U . . .
C19 C 0.5937(2) 0.2281(3) 0.61939(17) 0.0487(9) Uani 1 1 d . . . . .
C8 C 0.1656(2) 0.4051(2) 0.58261(18) 0.0484(9) Uani 1 1 d . . . . .
H8A H 0.102514 0.410368 0.577870 0.058 Uiso 1 1 calc R U . . .
H8B H 0.193577 0.432513 0.550918 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1377(3) 0.1311(3) 0.60101(19) 0.0577(11) Uani 1 1 d . . . . .
H11A H 0.079588 0.147989 0.612125 0.087 Uiso 1 1 calc R U . . .
H11B H 0.141825 0.069003 0.600867 0.087 Uiso 1 1 calc R U . . .
H11C H 0.179743 0.154436 0.626687 0.087 Uiso 1 1 calc R U . . .
C13 C 0.2482(3) 0.1407(3) 0.52279(19) 0.0525(10) Uani 1 1 d . . . . .
H13A H 0.250397 0.078152 0.518900 0.063 Uiso 1 1 calc R U . . .
H13B H 0.257094 0.165371 0.486123 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6274(3) 0.0839(3) 0.5913(2) 0.0611(12) Uani 1 1 d . . . . .
H17 H 0.665892 0.037205 0.590339 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5097(2) 0.2217(2) 0.59456(16) 0.0423(8) Uani 1 1 d . . . . .
C16 C 0.5472(3) 0.0770(3) 0.56663(19) 0.0561(10) Uani 1 1 d . . . . .
H16 H 0.531714 0.025433 0.549219 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6895(4) 0.3184(4) 0.6732(3) 0.108(2) Uani 1 1 d . . . . .
H21A H 0.692144 0.376418 0.687408 0.162 Uiso 1 1 calc R U . . .
H21B H 0.691580 0.278008 0.703522 0.162 Uiso 1 1 calc R U . . .
H21C H 0.738535 0.308449 0.648876 0.162 Uiso 1 1 calc R U . . .
C5 C 0.1315(3) 0.5042(3) 0.6626(2) 0.0706(13) Uani 1 1 d . . . . .
H5 H 0.074029 0.507439 0.649720 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4057(3) 0.1394(3) 0.5320(2) 0.0566(10) Uani 1 1 d . . . . .
H14A H 0.414277 0.173549 0.498577 0.068 Uiso 1 1 calc R U . . .
H14B H 0.398780 0.079523 0.520709 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1560(3) 0.5509(4) 0.7087(3) 0.093(2) Uani 1 1 d . . . . .
H4 H 0.115412 0.587067 0.725921 0.111 Uiso 1 1 calc R U . . .
C18 C 0.6520(3) 0.1592(3) 0.61746(18) 0.0563(11) Uani 1 1 d . . . . .
H18 H 0.707186 0.163949 0.633721 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4799(7) 0.3037(7) 0.7722(3) 0.1571(17) Uani 1 1 d . . . . .
N7 N 0.6404(3) 0.5865(4) 0.59656(17) 0.0939(17) Uani 1 1 d . . . . .
C3 C 0.2401(3) 0.5448(4) 0.7297(2) 0.0759(15) Uani 1 1 d . . . . .
H3 H 0.255721 0.575074 0.761703 0.091 Uiso 1 1 calc R U . . .
C6 C 0.1924(2) 0.4517(2) 0.63479(17) 0.0461(9) Uani 1 1 d . . . . .
C1 C 0.4174(5) 0.5349(6) 0.7624(3) 0.145(4) Uani 1 1 d . . . . .
H1A H 0.478957 0.524187 0.767584 0.217 Uiso 1 1 calc R U . . .
H1B H 0.408202 0.595517 0.755462 0.217 Uiso 1 1 calc R U . . .
H1C H 0.385920 0.518113 0.795253 0.217 Uiso 1 1 calc R U . . .
C25 C 0.4462(7) 0.3059(7) 0.8619(3) 0.1571(17) Uani 1 1 d . . . . .
N4 N 0.4989(6) 0.2832(6) 0.8235(3) 0.1571(17) Uani 1 1 d . . . . .
H2 H 0.324(3) 0.133(3) 0.591(2) 0.062(14) Uiso 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 N8 2.024(3) 5_666 ?
Zn1 O1 2.034(3) . ?
Zn1 O2 2.045(2) . ?
Zn1 N2 2.095(3) . ?
Zn1 N1 2.120(3) . ?
Zn1 Zn2 3.1506(6) . ?
Zn2 N3 1.958(4) . ?
Zn2 N6 1.983(3) . ?
Zn2 O2 2.007(3) . ?
Zn2 O1 2.020(2) . ?
Zn2 O3 2.475(3) . ?
O2 C20 1.350(4) . ?
O1 C7 1.341(4) . ?
O4 C19 1.372(5) . ?
O4 C21 1.409(6) . ?
O3 C2 1.364(5) . ?
O3 C1 1.393(6) . ?
N2 C14 1.488(5) . ?
N2 C13 1.495(5) . ?
N2 H2 0.95(5) . ?
N1 C8 1.484(5) . ?
N1 C9 1.489(5) . ?
N1 H1 0.9800 . ?
N8 C23 1.148(5) . ?
N6 C22 1.134(5) . ?
N3 C24 1.102(8) . ?
N5 C25 1.070(10) . ?
C7 C6 1.394(5) . ?
C7 C2 1.406(5) . ?
C10 C11 1.527(6) . ?
C10 C13 1.526(6) . ?
C10 C9 1.529(5) . ?
C10 C12 1.534(5) . ?
C23 N7 1.283(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C22 N7 1.286(5) . ?
C2 C3 1.375(6) . ?
C15 C20 1.381(6) . ?
C15 C16 1.405(5) . ?
C15 C14 1.504(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C19 C18 1.385(5) . ?
C19 C20 1.414(5) . ?
C8 C6 1.503(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 C16 1.361(6) . ?
C17 C18 1.374(7) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 C4 1.374(7) . ?
C5 C6 1.401(6) . ?
C5 H5 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 C3 1.380(7) . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
C24 N4 1.307(10) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 N4 1.272(11) . ?

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
N8 Zn1 O1 107.31(14) 5_666 . ?
N8 Zn1 O2 102.77(12) 5_666 . ?
O1 Zn1 O2 77.25(10) . . ?
N8 Zn1 N2 105.15(15) 5_666 . ?
O1 Zn1 N2 146.91(13) . . ?
O2 Zn1 N2 89.62(11) . . ?
N8 Zn1 N1 99.39(13) 5_666 . ?
O1 Zn1 N1 87.66(11) . . ?
O2 Zn1 N1 156.06(12) . . ?
N2 Zn1 N1 93.25(11) . . ?
N8 Zn1 Zn2 111.50(10) 5_666 . ?
O1 Zn1 Zn2 38.83(7) . . ?
O2 Zn1 Zn2 38.52(7) . . ?
N2 Zn1 Zn2 120.72(9) . . ?
N1 Zn1 Zn2 123.27(9) . . ?
N3 Zn2 N6 123.19(19) . . ?
N3 Zn2 O2 107.17(18) . . ?
N6 Zn2 O2 113.46(13) . . ?
N3 Zn2 O1 115.85(17) . . ?
N6 Zn2 O1 109.94(13) . . ?
O2 Zn2 O1 78.45(10) . . ?
N3 Zn2 O3 80.61(17) . . ?
N6 Zn2 O3 85.29(13) . . ?
O2 Zn2 O3 147.53(10) . . ?
O1 Zn2 O3 70.05(10) . . ?
N3 Zn2 Zn1 116.02(16) . . ?
N6 Zn2 Zn1 120.66(10) . . ?
O2 Zn2 Zn1 39.39(7) . . ?
O1 Zn2 Zn1 39.16(7) . . ?
O3 Zn2 Zn1 108.49(7) . . ?
C20 O2 Zn2 123.5(2) . . ?
C20 O2 Zn1 129.4(2) . . ?
Zn2 O2 Zn1 102.09(10) . . ?
C7 O1 Zn2 125.6(2) . . ?
C7 O1 Zn1 129.6(2) . . ?
Zn2 O1 Zn1 102.01(11) . . ?
C19 O4 C21 119.0(4) . . ?
C2 O3 C1 118.5(4) . . ?
C2 O3 Zn2 111.1(2) . . ?
C1 O3 Zn2 130.4(3) . . ?
C14 N2 C13 107.7(3) . . ?
C14 N2 Zn1 109.6(2) . . ?
C13 N2 Zn1 113.5(2) . . ?
C14 N2 H2 100(3) . . ?
C13 N2 H2 109(3) . . ?
Zn1 N2 H2 116(3) . . ?
C8 N1 C9 110.6(3) . . ?
C8 N1 Zn1 108.2(2) . . ?
C9 N1 Zn1 111.5(2) . . ?
C8 N1 H1 108.8 . . ?
C9 N1 H1 108.8 . . ?
Zn1 N1 H1 108.8 . . ?
C23 N8 Zn1 174.1(3) . 5_666 ?
C22 N6 Zn2 167.5(4) . . ?
C24 N3 Zn2 166.9(7) . . ?
O1 C7 C6 122.1(3) . . ?
O1 C7 C2 119.0(3) . . ?
C6 C7 C2 118.9(3) . . ?
C11 C10 C13 111.8(3) . . ?
C11 C10 C9 111.0(3) . . ?
C13 C10 C9 112.0(3) . . ?
C11 C10 C12 108.5(3) . . ?
C13 C10 C12 106.1(3) . . ?
C9 C10 C12 107.2(3) . . ?
N8 C23 N7 173.0(4) . . ?
N1 C9 C10 112.9(3) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N6 C22 N7 172.7(4) . . ?
O3 C2 C3 124.8(4) . . ?
O3 C2 C7 113.8(3) . . ?
C3 C2 C7 121.3(4) . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 C14 122.1(3) . . ?
C16 C15 C14 118.6(4) . . ?
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 . . ?
O4 C19 C18 125.0(4) . . ?
O4 C19 C20 114.2(3) . . ?
C18 C19 C20 120.8(4) . . ?
N1 C8 C6 112.4(3) . . ?
N1 C8 H8A 109.1 . . ?
C6 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C6 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
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 . . ?
N2 C13 C10 116.1(3) . . ?
N2 C13 H13A 108.3 . . ?
C10 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
C10 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
O2 C20 C15 122.7(3) . . ?
O2 C20 C19 118.3(3) . . ?
C15 C20 C19 118.9(3) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
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 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C14 C15 115.8(3) . . ?
N2 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
N2 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N3 C24 N4 169.6(12) . . ?
C23 N7 C22 125.9(4) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 C8 121.2(3) . . ?
C5 C6 C8 119.7(4) . . ?
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 . . ?
N5 C25 N4 170.8(12) . . ?
C25 N4 C24 118.6(9) . . ?

_refine_diff_density_max         1.350
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2017317'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-07-18 deposited with the CCDC.	2020-09-01 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            'C54 H64 N16 O8 Zn4'
_chemical_formula_weight         1326.77

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'
Br Br -0.2901 2.4595 '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                   15.2598(12)
_cell_length_b                   16.0078(13)
_cell_length_c                   24.0526(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5875.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.2835
_cell_measurement_theta_max      25.074

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.680
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.879
_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                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.8
_diffrn_reflns_number            49528
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         27.108
_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             6487
_reflns_number_gt                4495
_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 AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_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)+(0.0933P)²+3.7756P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0064(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     374
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.101
_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
C1 C 0.7265(5) 0.6987(8) 0.7191(4) 0.153(3) Uani 1 1 d D . . . .
H1A H 0.721576 0.758426 0.721277 0.229 Uiso 1 1 calc R U . . .
H1B H 0.784622 0.682172 0.729801 0.229 Uiso 1 1 calc R U . . .
H1C H 0.684681 0.673490 0.743742 0.229 Uiso 1 1 calc R U . . .
Zn1 Zn 0.33802(3) 0.70303(3) 0.57183(2) 0.03855(18) Uani 1 1 d . . . . .
Zn2 Zn 0.47303(3) 0.62249(3) 0.65507(2) 0.04048(19) Uani 1 1 d . . . . .
O2 O 0.34962(18) 0.60801(19) 0.62747(13) 0.0452(7) Uani 1 1 d . . . . .
O1 O 0.46501(18) 0.71409(19) 0.59833(13) 0.0435(7) Uani 1 1 d . . . . .
O4 O 0.3918(2) 0.5242(2) 0.71595(13) 0.0560(8) Uani 1 1 d . . . . .
N2 N 0.2001(2) 0.6917(2) 0.57975(16) 0.0406(8) Uani 1 1 d . . . . .
N1 N 0.3323(2) 0.8325(3) 0.56060(17) 0.0464(9) Uani 1 1 d D . . . .
O3 O 0.6228(2) 0.6956(2) 0.64103(16) 0.0645(10) Uani 1 1 d . . . . .
N3 N 0.4913(3) 0.6735(3) 0.72821(18) 0.0704(13) Uani 1 1 d . . . . .
N6 N 0.5406(3) 0.5230(3) 0.63027(17) 0.0530(10) Uani 1 1 d . . . . .
N5 N 0.4266(7) 0.6578(7) 0.9022(3) 0.173(4) Uani 1 1 d . . . . .
N4 N 0.5185(5) 0.7015(4) 0.8264(2) 0.103(2) Uani 1 1 d . . . . .
C16 C 0.2022(3) 0.5550(3) 0.62841(19) 0.0453(10) Uani 1 1 d . . . . .
C22 C 0.4235(4) 0.4774(3) 0.7635(2) 0.0631(14) Uani 1 1 d . . . . .
H22A H 0.379174 0.478107 0.792432 0.076 Uiso 1 1 calc R U . . .
H22B H 0.475574 0.504274 0.778060 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4443(4) 0.3901(3) 0.7494(2) 0.0659(14) Uani 1 1 d . . . . .
H23A H 0.464879 0.361527 0.781938 0.099 Uiso 1 1 calc R U . . .
H23B H 0.392595 0.362791 0.735632 0.099 Uiso 1 1 calc R U . . .
H23C H 0.488970 0.388951 0.721264 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4992(4) 0.6856(4) 0.7748(2) 0.0721(16) Uani 1 1 d . . . . .
C13 C 0.1036(4) 0.8772(3) 0.5005(2) 0.0619(14) Uani 1 1 d . . . . .
H13A H 0.044244 0.863112 0.509960 0.093 Uiso 1 1 calc R U . . .
H13B H 0.111041 0.936665 0.502486 0.093 Uiso 1 1 calc R U . . .
H13C H 0.116078 0.858361 0.463473 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1448(3) 0.8658(3) 0.6004(2) 0.0575(13) Uani 1 1 d . . . . .
H12A H 0.086633 0.848579 0.610273 0.086 Uiso 1 1 calc R U . . .
H12B H 0.185978 0.842729 0.626408 0.086 Uiso 1 1 calc R U . . .
H12C H 0.148360 0.925697 0.601320 0.086 Uiso 1 1 calc R U . . .
C5 C 0.6375(4) 0.9133(4) 0.5924(2) 0.0662(15) Uani 1 1 d . . . . .
H5 H 0.676409 0.957997 0.591414 0.079 Uiso 1 1 calc R U . . .
C3 C 0.6046(3) 0.7736(3) 0.61834(19) 0.0484(11) Uani 1 1 d . . . . .
C19 C 0.2452(3) 0.4639(3) 0.7238(2) 0.0651(15) Uani 1 1 d . . . . .
H19 H 0.258896 0.434231 0.755849 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4153(3) 0.8610(3) 0.5353(2) 0.0591(13) Uani 1 1 d D . . . .
H9A H 0.408207 0.919158 0.524772 0.071 Uiso 1 1 calc DR U . . .
H9B H 0.424317 0.829498 0.501298 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5570(4) 0.9213(3) 0.5697(2) 0.0587(13) Uani 1 1 d . . . . .
H6 H 0.540835 0.971963 0.553832 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6620(3) 0.8398(4) 0.6167(2) 0.0621(14) Uani 1 1 d . . . . .
H4 H 0.717563 0.834573 0.632201 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2586(3) 0.8603(3) 0.5236(2) 0.0500(11) Uani 1 1 d . . . . .
H10A H 0.269039 0.838227 0.486638 0.060 Uiso 1 1 calc R U . . .
H10B H 0.260446 0.920728 0.520979 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4964(3) 0.8540(3) 0.56959(19) 0.0469(11) Uani 1 1 d . . . . .
C26 C 0.5778(3) 0.4677(3) 0.61173(18) 0.0462(10) Uani 1 1 d . . . . .
C21 C 0.2866(3) 0.5602(3) 0.65074(17) 0.0412(9) Uani 1 1 d . . . . .
C8 C 0.5198(3) 0.7806(3) 0.59569(18) 0.0411(10) Uani 1 1 d . . . . .
C15 C 0.1783(3) 0.6014(3) 0.5762(2) 0.0475(11) Uani 1 1 d . . . . .
H15A H 0.209306 0.576902 0.545005 0.057 Uiso 1 1 calc R U . . .
H15B H 0.115962 0.595196 0.569417 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3069(3) 0.5144(3) 0.69872(18) 0.0458(10) Uani 1 1 d . . . . .
C14 C 0.1521(3) 0.7403(3) 0.53689(18) 0.0436(10) Uani 1 1 d . . . . .
H14A H 0.089912 0.728657 0.540225 0.052 Uiso 1 1 calc R U . . .
H14B H 0.170818 0.721895 0.500356 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1665(3) 0.8346(3) 0.54163(18) 0.0453(10) Uani 1 1 d . . . . .
C17 C 0.1410(3) 0.5033(4) 0.6549(2) 0.0648(15) Uani 1 1 d . . . . .
H17 H 0.084338 0.500230 0.640705 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1616(3) 0.4581(4) 0.7000(3) 0.0799(19) Uani 1 1 d . . . . .
H18 H 0.120081 0.422640 0.715646 0.096 Uiso 1 1 calc R U . . .
C25 C 0.4644(5) 0.6789(6) 0.8648(3) 0.096(2) Uani 1 1 d . . . . .
C2 C 0.7094(6) 0.6715(9) 0.6622(4) 0.153(3) Uani 1 1 d D . . . .
H2A H 0.714573 0.611125 0.660483 0.183 Uiso 1 1 calc R U . . .
H2B H 0.753938 0.694892 0.637966 0.183 Uiso 1 1 calc R U . . .
C27 C 0.6330(3) 0.3764(3) 0.5478(2) 0.0515(12) Uani 1 1 d . . . . .
N7 N 0.6221(4) 0.4030(4) 0.59820(19) 0.0848(17) Uani 1 1 d . . . . .
N8 N 0.6475(3) 0.3464(3) 0.50515(17) 0.0557(10) Uani 1 1 d . . . . .
H1N H 0.324(3) 0.8772(19) 0.584(2) 0.16(4) Uiso 1 1 d D . . . .
H2N H 0.174(3) 0.706(3) 0.613(2) 0.053(14) Uiso 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
C1 C2 1.462(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Zn1 N8 2.026(4) 5_666 ?
Zn1 O2 2.034(3) . ?
Zn1 O1 2.048(3) . ?
Zn1 N1 2.092(4) . ?
Zn1 N2 2.121(4) . ?
Zn1 Zn2 3.1488(7) . ?
Zn2 N3 1.959(4) . ?
Zn2 N6 1.989(4) . ?
Zn2 O1 2.007(3) . ?
Zn2 O2 2.010(3) . ?
Zn2 O4 2.481(3) . ?
O2 C21 1.351(5) . ?
O1 C8 1.355(5) . ?
O4 C20 1.370(5) . ?
O4 C22 1.450(5) . ?
N2 C14 1.484(5) . ?
N2 C15 1.487(6) . ?
N2 H2N 0.93(5) . ?
N1 C9 1.478(6) . ?
N1 C10 1.501(6) . ?
N1 H1N 0.92(2) . ?
O3 C3 1.390(6) . ?
O3 C2 1.468(9) . ?
N3 C24 1.144(7) . ?
N6 C26 1.142(6) . ?
N5 C25 1.119(10) . ?
N4 C25 1.291(10) . ?
N4 C24 1.300(8) . ?
C16 C21 1.397(6) . ?
C16 C17 1.401(7) . ?
C16 C15 1.504(6) . ?
C22 C23 1.473(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 C11 1.538(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 C11 1.536(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 C6 1.351(8) . ?
C5 C4 1.366(9) . ?
C5 H5 0.9300 . ?
C3 C4 1.376(7) . ?
C3 C8 1.408(6) . ?
C19 C20 1.379(6) . ?
C19 C18 1.401(8) . ?
C19 H19 0.9300 . ?
C9 C7 1.492(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 C7 1.419(7) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C10 C11 1.527(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 C8 1.380(6) . ?
C26 N7 1.280(6) . ?
C21 C20 1.402(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C11 1.531(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 C18 1.343(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C27 N8 1.154(6) . ?
C27 N7 1.295(7) . ?

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
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 . . ?
N8 Zn1 O2 107.44(16) 5_666 . ?
N8 Zn1 O1 102.41(14) 5_666 . ?
O2 Zn1 O1 77.14(11) . . ?
N8 Zn1 N1 105.88(17) 5_666 . ?
O2 Zn1 N1 146.06(15) . . ?
O1 Zn1 N1 89.66(13) . . ?
N8 Zn1 N2 99.05(15) 5_666 . ?
O2 Zn1 N2 87.91(13) . . ?
O1 Zn1 N2 156.71(14) . . ?
N1 Zn1 N2 93.13(14) . . ?
N8 Zn1 Zn2 110.46(12) 5_666 . ?
O2 Zn1 Zn2 38.59(8) . . ?
O1 Zn1 Zn2 38.58(8) . . ?
N1 Zn1 Zn2 121.00(11) . . ?
N2 Zn1 Zn2 123.87(10) . . ?
N3 Zn2 N6 121.9(2) . . ?
N3 Zn2 O1 108.34(18) . . ?
N6 Zn2 O1 114.37(15) . . ?
N3 Zn2 O2 118.55(18) . . ?
N6 Zn2 O2 107.14(15) . . ?
O1 Zn2 O2 78.61(11) . . ?
N3 Zn2 O4 78.78(16) . . ?
N6 Zn2 O4 85.90(14) . . ?
O1 Zn2 O4 146.54(11) . . ?
O2 Zn2 O4 69.76(11) . . ?
N3 Zn2 Zn1 119.56(17) . . ?
N6 Zn2 Zn1 118.46(12) . . ?
O1 Zn2 Zn1 39.52(8) . . ?
O2 Zn2 Zn1 39.13(8) . . ?
O4 Zn2 Zn1 107.95(7) . . ?
C21 O2 Zn2 126.6(3) . . ?
C21 O2 Zn1 129.4(3) . . ?
Zn2 O2 Zn1 102.28(12) . . ?
C8 O1 Zn2 124.6(3) . . ?
C8 O1 Zn1 129.6(3) . . ?
Zn2 O1 Zn1 101.90(12) . . ?
C20 O4 C22 119.6(4) . . ?
C20 O4 Zn2 111.5(2) . . ?
C22 O4 Zn2 128.9(3) . . ?
C14 N2 C15 111.1(3) . . ?
C14 N2 Zn1 112.5(3) . . ?
C15 N2 Zn1 107.4(3) . . ?
C14 N2 H2N 105(3) . . ?
C15 N2 H2N 102(3) . . ?
Zn1 N2 H2N 118(3) . . ?
C9 N1 C10 107.8(4) . . ?
C9 N1 Zn1 108.9(3) . . ?
C10 N1 Zn1 113.7(3) . . ?
C9 N1 H1N 97.8(16) . . ?
C10 N1 H1N 91(4) . . ?
Zn1 N1 H1N 134(3) . . ?
C3 O3 C2 123.5(6) . . ?
C24 N3 Zn2 164.9(5) . . ?
C26 N6 Zn2 174.5(4) . . ?
C25 N4 C24 119.0(6) . . ?
C21 C16 C17 118.4(4) . . ?
C21 C16 C15 121.0(4) . . ?
C17 C16 C15 120.6(4) . . ?
O4 C22 C23 112.4(4) . . ?
O4 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
O4 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
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 . . ?
N3 C24 N4 172.7(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 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C3 O3 125.2(5) . . ?
C4 C3 C8 120.8(5) . . ?
O3 C3 C8 114.0(4) . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
N1 C9 C7 117.3(4) . . ?
N1 C9 H9A 108.0 . . ?
C7 C9 H9A 108.0 . . ?
N1 C9 H9B 108.0 . . ?
C7 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C10 C11 116.2(4) . . ?
N1 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
N1 C10 H10B 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 C9 122.1(4) . . ?
C6 C7 C9 118.9(4) . . ?
N6 C26 N7 171.7(5) . . ?
O2 C21 C16 122.0(4) . . ?
O2 C21 C20 118.7(4) . . ?
C16 C21 C20 119.3(4) . . ?
O1 C8 C7 122.0(4) . . ?
O1 C8 C3 119.1(4) . . ?
C7 C8 C3 118.8(4) . . ?
N2 C15 C16 112.2(4) . . ?
N2 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O4 C20 C19 125.5(4) . . ?
O4 C20 C21 113.5(4) . . ?
C19 C20 C21 121.0(4) . . ?
N2 C14 C11 113.2(3) . . ?
N2 C14 H14A 108.9 . . ?
C11 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C10 C11 C14 112.1(4) . . ?
C10 C11 C12 111.9(4) . . ?
C14 C11 C12 111.0(4) . . ?
C10 C11 C13 105.9(4) . . ?
C14 C11 C13 107.4(4) . . ?
C12 C11 C13 108.2(4) . . ?
C18 C17 C16 122.0(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N5 C25 N4 171.3(10) . . ?
C1 C2 O3 114.0(8) . . ?
C1 C2 H2A 108.7 . . ?
O3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
O3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N8 C27 N7 173.3(5) . . ?
C26 N7 C27 124.9(5) . . ?
C27 N8 Zn1 174.9(4) . 5_666 ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.191

