# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_19decb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2119311'
loop_
_audit_author_name
_audit_author_address
'Musheer Ahmad'
;Aligarh Muslim University Aligarh
India
;
_audit_update_record             
;
2021-10-30 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_chemical_formula_moiety         '3(C80 H64 N8 O20 Zn4)'
_chemical_formula_sum            'C240 H192 N24 O60 Zn12'
_chemical_formula_weight         4964.554
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           ' P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   16.372(3)
_cell_length_b                   21.997(4)
_cell_length_c                   15.285(3)
_cell_angle_alpha                89.71(3)
_cell_angle_beta                 89.99(3)
_cell_angle_gamma                89.98(3)
_cell_volume                     5504.5(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9977
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.61
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.7933.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             2454.322
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74321
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9954
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.23
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              29
_reflns_limit_k_min              -29
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                9975
_reflns_number_total             13649
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.7179
_refine_diff_density_min         -5.8873
_refine_diff_density_rms         0.2691
_refine_ls_d_res_high            0.7493
_refine_ls_d_res_low             9.1297
_refine_ls_extinction_coef       0.00113(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0703
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     767
_refine_ls_number_reflns         13649
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.0703
_refine_ls_shift/su_max          15.1562
_refine_ls_shift/su_mean         0.2931
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+84.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2423
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00P(H00P), C00T(H00T), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C014(H014), C016(H016), C01B(H01j), C01C(H01C),
 C01E(H01l), C01F(H01F), C01G(H01G), C01K(H01K), C01M(H01M), C01N(H01N),
 C01O(H01O), C01S(H01S), C01W(H01W), C01X(H01X), C020(H020), C021(H021),
 C022(H022), C026(H026), C02C(H02g)
2.b Idealised Me refined as rotating group:
 C01H(H01a,H01b,H01d), C01Y(H01p,H01q,H01r), C01Z(H01e,H01h,H01i), C025(H02h,
 H02i,H02j), C029(H02a,H02b,H02c), C02B(H02d,H02e,H02f)
2.c Idealised tetrahedral OH refined as rotating group:
 O006(H006), O00D(H00D), O018(H018)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Zn01 Zn 0.65171(6) 0.52073(3) 0.13011(6) 0.0101(2) Uani 1.000000 .
Zn02 Zn 0.34706(6) 0.17365(4) 0.63543(7) 0.0181(2) Uani 1.000000 .
Zn03 Zn 0.65129(7) 0.15587(8) 0.12341(7) 0.0478(4) Uani 1.000000 .
O004 O 0.4056(4) 0.4063(2) 0.5699(4) 0.0142(13) Uani 1.000000 .
O005 O 0.5861(4) 0.4876(3) 0.2225(5) 0.0181(15) Uani 1.000000 .
O006 O 0.5400(4) 0.4239(3) 0.8784(5) 0.0217(16) Uani 1.000000 .
H006 H 0.552(8) 0.4368(10) 0.9271(17) 0.033(2) Uiso 1.000000 GR
N007 N 0.7433(5) 0.5724(3) 0.1895(5) 0.0148(16) Uani 1.000000 .
N008 N 0.7532(5) 0.4700(4) 0.0985(5) 0.0162(16) Uani 1.000000 .
O009 O 0.4070(5) 0.1435(3) 0.5355(5) 0.0229(16) Uani 1.000000 .
O00A O 0.5826(5) 0.4020(3) 0.1446(5) 0.0321(19) Uani 1.000000 .
O00B O 0.4103(4) 0.4919(3) 0.4948(4) 0.0167(14) Uani 1.000000 .
O00C O 0.6072(5) 0.0871(3) 0.1899(5) 0.0260(17) Uani 1.000000 .
O00D O 0.5120(6) 0.2428(3) 0.3801(5) 0.037(2) Uani 1.000000 .
H00D H 0.530(8) 0.2266(6) 0.336(3) 0.055(4) Uiso 1.000000 GR
O00E O 0.4224(4) 0.0573(3) 0.6137(5) 0.0300(19) Uani 1.000000 .
O00F O 0.5730(6) 0.1697(3) 0.2624(5) 0.028(2) Uani 1.000000 .
C00G C 0.5516(6) 0.3282(4) 0.9549(6) 0.013(2) Uani 1.000000 .
H00G H 0.5764(6) 0.3468(4) 1.0026(6) 0.016(2) Uiso 1.000000 R
N00H N 0.2519(5) 0.2279(4) 0.5882(5) 0.0186(17) Uani 1.000000 .
O00I O 0.4046(5) 0.1878(4) 0.7484(5) 0.038(2) Uani 1.000000 .
O00J O 0.5737(6) 0.1691(3) 1.0176(6) 0.036(2) Uani 1.000000 .
C00K C 0.5707(6) 0.4297(4) 0.2120(6) 0.018(2) Uani 1.000000 .
O00L O 0.4165(6) 0.2740(4) 0.6680(5) 0.042(2) Uani 1.000000 .
C00M C 0.4749(7) 0.3382(4) 0.4355(7) 0.019(2) Uani 1.000000 .
H00M H 0.4554(7) 0.3185(4) 0.4851(7) 0.022(3) Uiso 1.000000 R
C00N C 0.4258(5) 0.4337(3) 0.5012(6) 0.014(2) Uani 1.000000 .
N00O N 0.2487(5) 0.1210(4) 0.6671(6) 0.0236(19) Uani 1.000000 .
C00P C 0.4986(6) 0.4330(4) 0.3552(6) 0.0160(19) Uani 1.000000 .
H00P H 0.4935(6) 0.4750(4) 0.3508(6) 0.019(2) Uiso 1.000000 R
C00Q C 0.5387(6) 0.2660(4) 0.9533(6) 0.0155(19) Uani 1.000000 .
C00R C 0.4692(6) 0.4012(4) 0.4279(7) 0.018(2) Uani 1.000000 .
C00S C 0.8205(5) 0.5491(4) 0.1764(6) 0.0143(19) Uani 1.000000 .
C00T C 0.1027(6) 0.1089(4) 0.6527(5) 0.0168(19) Uani 1.000000 .
H00T H 0.0525(6) 0.1237(4) 0.6337(5) 0.020(2) Uiso 1.000000 R
C00U C 0.8231(5) 0.4897(3) 0.1322(8) 0.0176(17) Uani 1.000000 .
C00V C 0.1734(6) 0.1434(4) 0.6425(6) 0.0195(19) Uani 1.000000 .
C00W C 0.5264(5) 0.3620(4) 0.8829(6) 0.0112(16) Uani 1.000000 .
C00X C 0.1919(7) 0.3182(5) 0.5221(7) 0.026(2) Uani 1.000000 .
C00Y C 0.7326(6) 0.6252(4) 0.2326(7) 0.024(2) Uani 1.000000 .
H00Y H 0.6800(6) 0.6406(4) 0.2389(7) 0.028(3) Uiso 1.000000 R
O00Z O 0.6049(7) 0.2516(5) 1.0921(6) 0.066(3) Uani 1.000000 .
C010 C 0.2574(6) 0.2829(4) 0.5494(6) 0.019(2) Uani 1.000000 .
H010 H 0.3096(6) 0.2984(4) 0.5403(6) 0.023(2) Uiso 1.000000 R
C011 C 0.2524(7) 0.0660(5) 0.7046(7) 0.029(3) Uani 1.000000 .
H011 H 0.3033(7) 0.0506(5) 0.7201(7) 0.035(3) Uiso 1.000000 R
C012 C 0.8877(7) 0.5789(5) 0.2078(8) 0.033(3) Uani 1.000000 .
H012 H 0.9395(7) 0.5624(5) 0.2001(8) 0.040(3) Uiso 1.000000 R
C013 C 0.8210(6) 0.3799(5) 0.0402(7) 0.026(2) Uani 1.000000 .
C014 C 0.8924(7) 0.4016(5) 0.0739(7) 0.025(2) Uani 1.000000 .
H014 H 0.9405(7) 0.3800(5) 0.0648(7) 0.030(3) Uiso 1.000000 R
C015 C 0.5356(6) 0.3989(4) 0.2903(6) 0.016(2) Uani 1.000000 .
C016 C 0.4953(6) 0.0971(5) 0.3970(6) 0.019(2) Uani 1.000000 .
H016 H 0.4853(6) 0.1386(5) 0.4004(6) 0.023(3) Uiso 1.000000 R
C017 C 0.4707(5) 0.2719(4) 0.8144(5) 0.0107(17) Uani 1.000000 .
O018 O 0.5271(9) -0.0905(3) 0.3796(5) 0.063(4) Uani 1.000000 .
H018 H 0.558(10) -0.0991(7) 0.339(9) 0.095(6) Uiso 1.000000 GR
C019 C 0.5723(6) 0.1131(4) 0.2553(7) 0.019(2) Uani 1.000000 .
C01A C 0.7974(7) 0.6570(5) 0.2676(8) 0.031(3) Uani 1.000000 .
C01B C 0.8946(6) 0.4557(4) 0.1219(7) 0.020(2) Uani 1.000000 .
H01j H 0.9433(6) 0.4690(4) 0.1467(7) 0.024(2) Uiso 1.000000 R
C01C C 0.8869(7) 0.0844(5) 0.0403(7) 0.027(2) Uani 1.000000 .
H01C H 0.9407(7) 0.0953(5) 0.0519(7) 0.032(3) Uiso 1.000000 R
C01D C 0.1771(7) 0.2050(5) 0.6001(7) 0.028(2) Uani 1.000000 .
C01E C 0.7504(5) 0.4158(4) 0.0549(6) 0.0148(18) Uani 1.000000 .
H01l H 0.7003(5) 0.4020(4) 0.0342(6) 0.018(2) Uiso 1.000000 R
C01F C 0.4984(6) 0.2380(4) 0.8856(7) 0.0157(19) Uani 1.000000 .
H01F H 0.4896(6) 0.1962(4) 0.8872(7) 0.019(2) Uiso 1.000000 R
C01G C 0.4861(7) 0.3357(4) 0.8127(6) 0.018(2) Uani 1.000000 .
H01G H 0.4694(7) 0.3592(4) 0.7654(6) 0.022(3) Uiso 1.000000 R
C01H C 0.2056(8) 0.3769(5) 0.4731(9) 0.038(3) Uani 1.000000 .
H01a H 0.258(2) 0.393(2) 0.488(5) 0.057(5) Uiso 1.000000 GR
H01b H 0.203(6) 0.3693(9) 0.4113(9) 0.057(5) Uiso 1.000000 GR
H01d H 0.164(3) 0.4057(15) 0.489(5) 0.057(5) Uiso 1.000000 GR
C01I C 0.4310(6) 0.0862(4) 0.5451(7) 0.023(2) Uani 1.000000 .
N01J N 0.7546(6) 0.1929(4) 0.1687(7) 0.037(3) Uani 1.000000 .
C01K C 0.1082(6) 0.0520(4) 0.6917(6) 0.018(2) Uani 1.000000 .
H01K H 0.0618(6) 0.0280(4) 0.6980(6) 0.022(2) Uiso 1.000000 R
C01L C 0.4687(7) 0.0576(4) 0.4654(7) 0.025(2) Uani 1.000000 .
C01M C 0.7551(8) 0.2394(6) 0.2216(9) 0.040(3) Uani 1.000000 .
H01M H 0.7069(8) 0.2500(6) 0.2500(9) 0.048(4) Uiso 1.000000 R
C01N C 0.4809(8) -0.0035(5) 0.4581(9) 0.037(4) Uani 1.000000 .
H01N H 0.4644(8) -0.0291(5) 0.5032(9) 0.045(4) Uiso 1.000000 R
C01O C 0.8661(8) 0.0353(6) -0.0070(8) 0.041(3) Uani 1.000000 .
H01O H 0.9090(8) 0.0098(6) -0.0223(8) 0.050(4) Uiso 1.000000 R
C01P C 0.1837(8) 0.0310(5) 0.7212(7) 0.027(2) Uani 1.000000 .
C01Q C 0.8175(7) 0.1186(6) 0.0713(6) 0.034(3) Uani 1.000000 .
C01R C 0.5369(6) 0.0727(4) 0.3242(7) 0.018(2) Uani 1.000000 .
C01S C 0.1086(7) 0.2398(5) 0.5800(8) 0.037(3) Uani 1.000000 .
H01S H 0.0567(7) 0.2253(5) 0.5936(8) 0.045(4) Uiso 1.000000 R
C01T C 0.4287(7) 0.2430(5) 0.7395(7) 0.029(3) Uani 1.000000 .
C01U C 0.8264(5) 0.1706(5) 0.1290(10) 0.029(2) Uani 1.000000 .
C01V C 0.5097(7) 0.3058(4) 0.3684(7) 0.023(2) Uani 1.000000 .
C01W C 0.5412(8) 0.3348(4) 0.2968(7) 0.022(3) Uani 1.000000 .
H01W H 0.5663(8) 0.3125(4) 0.2527(7) 0.026(3) Uiso 1.000000 R
C01X C 0.8783(7) 0.6346(5) 0.2517(9) 0.038(3) Uani 1.000000 .
H01X H 0.9237(7) 0.6565(5) 0.2702(9) 0.046(4) Uiso 1.000000 R
C01Y C 0.8121(9) 0.3231(7) -0.0112(10) 0.050(5) Uani 1.000000 .
H01p H 0.805(6) 0.3329(7) -0.0718(13) 0.075(7) Uiso 1.000000 GR
H01q H 0.860(3) 0.299(2) -0.004(6) 0.075(7) Uiso 1.000000 GR
H01r H 0.765(4) 0.301(2) 0.010(5) 0.075(7) Uiso 1.000000 GR
C01Z C 0.1917(7) -0.0284(5) 0.7696(7) 0.025(2) Uani 1.000000 .
H01e H 0.2462(15) -0.0437(18) 0.763(4) 0.037(4) Uiso 1.000000 GR
H01h H 0.180(5) -0.0220(8) 0.8305(11) 0.037(4) Uiso 1.000000 GR
H01i H 0.154(3) -0.0572(12) 0.746(3) 0.037(4) Uiso 1.000000 GR
C020 C 0.1174(8) 0.2955(6) 0.5401(9) 0.049(4) Uani 1.000000 .
H020 H 0.0711(8) 0.3178(6) 0.5253(9) 0.059(5) Uiso 1.000000 R
C021 C 0.8942(9) 0.2539(5) 0.1981(9) 0.042(3) Uani 1.000000 .
H021 H 0.9416(9) 0.2765(5) 0.2062(9) 0.050(4) Uiso 1.000000 R
C022 C 0.5472(8) 0.0096(5) 0.3179(9) 0.035(3) Uani 1.000000 .
H022 H 0.5738(8) -0.0071(5) 0.2698(9) 0.042(4) Uiso 1.000000 R
C023 C 0.5742(6) 0.2270(5) 1.0268(7) 0.028(3) Uani 1.000000 .
C024 C 0.5176(10) -0.0280(5) 0.3839(10) 0.055(5) Uani 1.000000 .
C025 C 0.7848(8) 0.7164(5) 0.3172(9) 0.043(4) Uani 1.000000 .
H02h H 0.747(5) 0.7417(19) 0.286(3) 0.065(5) Uiso 1.000000 GR
H02i H 0.763(6) 0.7078(6) 0.374(2) 0.065(5) Uiso 1.000000 GR
H02j H 0.8361(13) 0.737(2) 0.323(6) 0.065(5) Uiso 1.000000 GR
C026 C 0.8990(7) 0.2024(5) 0.1468(10) 0.046(4) Uani 1.000000 .
H026 H 0.9488(7) 0.1891(5) 0.1246(10) 0.055(4) Uiso 1.000000 R
C027 C 0.8251(9) 0.2739(5) 0.2374(10) 0.052(4) Uani 1.000000 .
N028 N 0.7428(8) 0.1032(8) 0.0539(8) 0.065(4) Uani 1.000000 .
C029 C 0.8200(15) 0.3311(7) 0.2951(12) 0.079(7) Uani 1.000000 .
H02a H 0.765(2) 0.346(4) 0.295(7) 0.118(11) Uiso 1.000000 GR
H02b H 0.836(8) 0.3210(15) 0.354(2) 0.118(11) Uiso 1.000000 GR
H02c H 0.856(7) 0.362(2) 0.273(5) 0.118(11) Uiso 1.000000 GR
C02A C 0.7935(12) 0.0181(7) -0.0348(10) 0.058(5) Uani 1.000000 .
C02B C 0.7716(10) -0.0370(8) -0.0882(11) 0.080(6) Uani 1.000000 .
H02d H 0.794(7) -0.033(3) -0.146(3) 0.119(9) Uiso 1.000000 GR
H02e H 0.793(7) -0.0727(11) -0.061(5) 0.119(9) Uiso 1.000000 GR
H02f H 0.7132(11) -0.040(4) -0.092(8) 0.119(9) Uiso 1.000000 GR
C02C C 0.7290(9) 0.0558(11) 0.0008(10) 0.088(7) Uani 1.000000 .
H02g H 0.6752(9) 0.0467(11) -0.0139(10) 0.106(9) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O004 2.076(6) 2_664 ?
Zn01 O005 1.919(7) . ?
Zn01 N007 2.089(7) . ?
Zn01 N008 2.059(9) . ?
Zn01 O00B 2.320(7) 2_664 ?
Zn01 C00N 2.549(10) 2_664 ?
Zn02 O009 1.933(7) . ?
Zn02 N00H 2.092(9) . ?
Zn02 O00I 1.991(8) . ?
Zn02 N00O 2.042(9) . ?
Zn02 C01T 2.578(9) . ?
Zn03 O00C 1.960(8) . ?
Zn03 O00J 2.076(10) 1_554 ?
Zn03 O00Z 2.289(10) 1_554 ?
Zn03 C019 2.572(10) . ?
Zn03 N01J 2.001(10) . ?
Zn03 C023 2.494(10) 1_554 ?
Zn03 N028 2.172(14) . ?
O004 C00N 1.254(11) . ?
O005 C00K 1.308(10) . ?
O006 H006 0.8200 . ?
O006 C00W 1.382(10) . ?
N007 C00S 1.379(12) . ?
N007 C00Y 1.345(10) . ?
N008 C00U 1.328(12) . ?
N008 C01E 1.366(11) . ?
O009 C01I 1.328(11) . ?
O00A C00K 1.212(12) . ?
O00B C00N 1.310(9) . ?
O00C C019 1.286(11) . ?
O00D H00D 0.8200 . ?
O00D C01V 1.398(11) . ?
O00E C01I 1.234(12) . ?
O00F C019 1.249(10) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.384(13) . ?
C00G C00W 1.391(13) . ?
N00H C010 1.349(12) . ?
N00H C01D 1.336(13) . ?
O00I C01T 1.285(14) . ?
O00J C023 1.283(14) . ?
C00K C015 1.490(11) . ?
O00L C01T 1.304(14) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.393(12) . ?
C00M C01V 1.373(13) . ?
C00N C00R 1.507(13) . ?
N00O C00V 1.379(13) . ?
N00O C011 1.341(13) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.398(13) . ?
C00P C015 1.384(14) . ?
C00Q C01F 1.372(13) . ?
C00Q C023 1.528(13) . ?
C00S C00U 1.472(11) . ?
C00S C012 1.368(13) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.394(12) . ?
C00T C01K 1.389(13) . ?
C00U C01B 1.397(12) . ?
C00V C01D 1.503(13) . ?
C00W C01G 1.385(14) . ?
C00X C010 1.389(15) . ?
C00X C01H 1.509(17) . ?
C00X C020 1.347(17) . ?
C00Y H00Y 0.9300 . ?
C00Y C01A 1.380(14) . ?
O00Z C023 1.241(16) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01P 1.386(16) . ?
C012 H012 0.9300 . ?
C012 C01X 1.405(15) . ?
C013 C014 1.365(14) . ?
C013 C01E 1.418(14) . ?
C013 C01Y 1.484(16) . ?
C014 H014 0.9300 . ?
C014 C01B 1.399(12) . ?
C015 C01W 1.417(11) . ?
C016 H016 0.9300 . ?
C016 C01L 1.427(14) . ?
C016 C01R 1.410(14) . ?
C017 C01F 1.395(13) . ?
C017 C01G 1.426(13) . ?
C017 C01T 1.479(11) . ?
O018 H018 0.8200 . ?
O018 C024 1.385(13) . ?
C019 C01R 1.496(14) . ?
C01A C01X 1.434(17) . ?
C01A C025 1.524(14) . ?
C01B H01j 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01O 1.344(17) . ?
C01C C01Q 1.443(17) . ?
C01D C01S 1.392(17) . ?
C01E H01l 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01a 0.9600 . ?
C01H H01b 0.9600 . ?
C01H H01d 0.9600 . ?
C01I C01L 1.503(16) . ?
N01J C01M 1.304(17) . ?
N01J C01U 1.410(14) . ?
C01K H01K 0.9300 . ?
C01K C01P 1.395(15) . ?
C01L C01N 1.365(14) . ?
C01M H01M 0.9300 . ?
C01M C027 1.40(2) . ?
C01N H01N 0.9300 . ?
C01N C024 1.39(2) . ?
C01O H01O 0.9300 . ?
C01O C02A 1.32(2) . ?
C01P C01Z 1.505(15) . ?
C01Q C01U 1.452(18) . ?
C01Q N028 1.296(17) . ?
C01R C022 1.401(13) . ?
C01S H01S 0.9300 . ?
C01S C020 1.376(18) . ?
C01U C026 1.405(15) . ?
C01V C01W 1.368(14) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01p 0.9600 . ?
C01Y H01q 0.9600 . ?
C01Y H01r 0.9600 . ?
C01Z H01e 0.9600 . ?
C01Z H01h 0.9600 . ?
C01Z H01i 0.9600 . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C026 1.380(17) . ?
C021 C027 1.354(19) . ?
C022 H022 0.9300 . ?
C022 C024 1.39(2) . ?
C025 H02h 0.9600 . ?
C025 H02i 0.9600 . ?
C025 H02j 0.9600 . ?
C026 H026 0.9300 . ?
C027 C029 1.539(18) . ?
N028 C02C 1.34(2) . ?
C029 H02a 0.9600 . ?
C029 H02b 0.9600 . ?
C029 H02c 0.9600 . ?
C02A C02B 1.51(2) . ?
C02A C02C 1.45(2) . ?
C02B H02d 0.9600 . ?
C02B H02e 0.9600 . ?
C02B H02f 0.9600 . ?
C02C H02g 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Zn01 O004 111.6(3) . 2_664 ?
N007 Zn01 O004 95.5(3) . 2_664 ?
N007 Zn01 O005 106.8(3) . . ?
N008 Zn01 O004 132.8(3) . 2_664 ?
N008 Zn01 O005 114.7(3) . . ?
N008 Zn01 N007 79.5(3) . . ?
O00B Zn01 O004 60.0(2) 2_664 2_664 ?
O00B Zn01 O005 111.5(3) 2_664 . ?
O00B Zn01 N007 140.0(3) 2_664 . ?
O00B Zn01 N008 94.5(3) 2_664 . ?
C00N Zn01 O004 29.2(2) 2_664 2_664 ?
C00N Zn01 O005 116.1(3) 2_664 . ?
C00N Zn01 N007 118.6(3) 2_664 . ?
C00N Zn01 N008 115.7(3) 2_664 . ?
C00N Zn01 O00B 30.8(2) 2_664 2_664 ?
N00H Zn02 O009 107.6(3) . . ?
O00I Zn02 O009 119.9(3) . . ?
O00I Zn02 N00H 124.2(3) . . ?
N00O Zn02 O009 113.1(3) . . ?
N00O Zn02 N00H 79.5(3) . . ?
N00O Zn02 O00I 104.9(4) . . ?
C01T Zn02 O009 115.3(3) . . ?
C01T Zn02 N00H 105.2(3) . . ?
C01T Zn02 O00I 29.2(4) . . ?
C01T Zn02 N00O 126.8(4) . . ?
O00J Zn03 O00C 106.7(3) 1_554 . ?
O00Z Zn03 O00C 134.2(3) 1_554 . ?
O00Z Zn03 O00J 60.4(3) 1_554 1_554 ?
C019 Zn03 O00C 29.2(3) . . ?
C019 Zn03 O00J 110.7(4) . 1_554 ?
C019 Zn03 O00Z 109.5(4) . 1_554 ?
N01J Zn03 O00C 116.5(3) . . ?
N01J Zn03 O00J 136.8(4) . 1_554 ?
N01J Zn03 O00Z 88.7(4) . 1_554 ?
N01J Zn03 C019 107.6(4) . . ?
C023 Zn03 O00C 127.2(3) 1_554 . ?
C023 Zn03 O00J 30.9(4) 1_554 1_554 ?
C023 Zn03 O00Z 29.7(4) 1_554 1_554 ?
C023 Zn03 C019 116.0(3) 1_554 . ?
C023 Zn03 N01J 112.1(4) 1_554 . ?
N028 Zn03 O00C 95.5(5) . . ?
N028 Zn03 O00J 96.6(4) . 1_554 ?
N028 Zn03 O00Z 128.1(5) . 1_554 ?
N028 Zn03 C019 122.4(5) . . ?
N028 Zn03 N01J 78.6(5) . . ?
N028 Zn03 C023 113.2(4) . 1_554 ?
C00N O004 Zn01 96.8(5) . 2_665 ?
C00K O005 Zn01 112.8(6) . . ?
C00W O006 H006 109.5 . . ?
C00S N007 Zn01 113.1(5) . . ?
C00Y N007 Zn01 126.1(6) . . ?
C00Y N007 C00S 120.8(7) . . ?
C00U N008 Zn01 115.3(6) . . ?
C01E N008 Zn01 124.0(6) . . ?
C01E N008 C00U 120.2(8) . . ?
C01I O009 Zn02 112.8(7) . . ?
C00N O00B Zn01 84.3(6) . 2_665 ?
C019 O00C Zn03 102.8(6) . . ?
C01V O00D H00D 109.5 . . ?
C00Q C00G H00G 121.0(6) . . ?
C00W C00G H00G 121.0(5) . . ?
C00W C00G C00Q 118.0(8) . . ?
C010 N00H Zn02 127.7(7) . . ?
C01D N00H Zn02 114.9(7) . . ?
C01D N00H C010 117.4(9) . . ?
C01T O00I Zn02 101.6(7) . . ?
C023 O00J Zn03 92.8(8) . 1_556 ?
O00A C00K O005 124.2(8) . . ?
C015 C00K O005 114.7(8) . . ?
C015 C00K O00A 121.1(8) . . ?
C00R C00M H00M 120.6(6) . . ?
C01V C00M H00M 120.6(6) . . ?
C01V C00M C00R 118.9(10) . . ?
O004 C00N Zn01 53.9(4) . 2_665 ?
O00B C00N Zn01 64.9(5) . 2_665 ?
O00B C00N O004 118.8(8) . . ?
C00R C00N Zn01 174.8(6) . 2_665 ?
C00R C00N O004 121.2(7) . . ?
C00R C00N O00B 120.0(8) . . ?
C00V N00O Zn02 115.9(6) . . ?
C011 N00O Zn02 125.3(8) . . ?
C011 N00O C00V 118.7(9) . . ?
C00R C00P H00P 121.6(5) . . ?
C015 C00P H00P 121.6(5) . . ?
C015 C00P C00R 116.7(8) . . ?
C01F C00Q C00G 122.0(9) . . ?
C023 C00Q C00G 118.9(9) . . ?
C023 C00Q C01F 119.0(9) . . ?
C00N C00R C00M 116.2(9) . . ?
C00P C00R C00M 122.7(9) . . ?
C00P C00R C00N 121.0(8) . . ?
C00U C00S N007 115.1(7) . . ?
C012 C00S N007 120.5(9) . . ?
C012 C00S C00U 124.3(9) . . ?
C00V C00T H00T 120.5(6) . . ?
C01K C00T H00T 120.5(6) . . ?
C01K C00T C00V 118.9(9) . . ?
C00S C00U N008 116.3(8) . . ?
C01B C00U N008 120.2(8) . . ?
C01B C00U C00S 123.5(8) . . ?
C00T C00V N00O 121.2(8) . . ?
C01D C00V N00O 113.8(9) . . ?
C01D C00V C00T 124.9(10) . . ?
C00G C00W O006 121.2(8) . . ?
C01G C00W O006 116.7(8) . . ?
C01G C00W C00G 122.1(8) . . ?
C01H C00X C010 120.9(10) . . ?
C020 C00X C010 115.5(11) . . ?
C020 C00X C01H 123.6(11) . . ?
H00Y C00Y N007 119.1(5) . . ?
C01A C00Y N007 121.9(9) . . ?
C01A C00Y H00Y 119.1(6) . . ?
C023 O00Z Zn03 84.3(7) . 1_556 ?
C00X C010 N00H 125.5(10) . . ?
H010 C010 N00H 117.2(6) . . ?
H010 C010 C00X 117.2(6) . . ?
H011 C011 N00O 118.6(6) . . ?
C01P C011 N00O 122.9(11) . . ?
C01P C011 H011 118.6(7) . . ?
H012 C012 C00S 120.1(6) . . ?
C01X C012 C00S 119.8(11) . . ?
C01X C012 H012 120.1(7) . . ?
C01E C013 C014 116.3(9) . . ?
C01Y C013 C014 125.4(11) . . ?
C01Y C013 C01E 118.3(10) . . ?
H014 C014 C013 119.4(6) . . ?
C01B C014 C013 121.2(10) . . ?
C01B C014 H014 119.4(6) . . ?
C00P C015 C00K 119.9(8) . . ?
C01W C015 C00K 119.0(9) . . ?
C01W C015 C00P 121.1(9) . . ?
C01L C016 H016 120.2(6) . . ?
C01R C016 H016 120.2(6) . . ?
C01R C016 C01L 119.6(10) . . ?
C01G C017 C01F 118.9(8) . . ?
C01T C017 C01F 121.6(9) . . ?
C01T C017 C01G 119.4(9) . . ?
C024 O018 H018 109.5 . . ?
O00C C019 Zn03 48.0(5) . . ?
O00F C019 Zn03 72.6(6) . . ?
O00F C019 O00C 120.6(10) . . ?
C01R C019 Zn03 164.6(6) . . ?
C01R C019 O00C 117.0(8) . . ?
C01R C019 O00F 122.3(8) . . ?
C01X C01A C00Y 118.0(9) . . ?
C025 C01A C00Y 121.6(10) . . ?
C025 C01A C01X 120.3(9) . . ?
C014 C01B C00U 119.5(9) . . ?
H01j C01B C00U 120.2(5) . . ?
H01j C01B C014 120.2(6) . . ?
C01O C01C H01C 123.3(8) . . ?
C01Q C01C H01C 123.3(6) . . ?
C01Q C01C C01O 113.3(11) . . ?
C00V C01D N00H 115.8(10) . . ?
C01S C01D N00H 120.1(10) . . ?
C01S C01D C00V 123.9(10) . . ?
C013 C01E N008 122.4(8) . . ?
H01l C01E N008 118.8(5) . . ?
H01l C01E C013 118.8(5) . . ?
C017 C01F C00Q 120.3(8) . . ?
H01F C01F C00Q 119.9(5) . . ?
H01F C01F C017 119.9(5) . . ?
C017 C01G C00W 118.7(8) . . ?
H01G C01G C00W 120.7(5) . . ?
H01G C01G C017 120.7(5) . . ?
H01a C01H C00X 109.5 . . ?
H01b C01H C00X 109.5 . . ?
H01b C01H H01a 109.5 . . ?
H01d C01H C00X 109.5 . . ?
H01d C01H H01a 109.5 . . ?
H01d C01H H01b 109.5 . . ?
O00E C01I O009 123.3(10) . . ?
C01L C01I O009 115.4(8) . . ?
C01L C01I O00E 121.3(9) . . ?
C01M N01J Zn03 122.6(9) . . ?
C01U N01J Zn03 114.5(8) . . ?
C01U N01J C01M 122.4(11) . . ?
H01K C01K C00T 120.1(6) . . ?
C01P C01K C00T 119.7(9) . . ?
C01P C01K H01K 120.1(6) . . ?
C01I C01L C016 117.8(9) . . ?
C01N C01L C016 119.7(11) . . ?
C01N C01L C01I 122.6(10) . . ?
H01M C01M N01J 118.7(7) . . ?
C027 C01M N01J 122.5(12) . . ?
C027 C01M H01M 118.7(8) . . ?
H01N C01N C01L 119.6(8) . . ?
C024 C01N C01L 120.7(12) . . ?
C024 C01N H01N 119.6(7) . . ?
H01O C01O C01C 115.4(8) . . ?
C02A C01O C01C 129.2(15) . . ?
C02A C01O H01O 115.4(10) . . ?
C01K C01P C011 118.4(10) . . ?
C01Z C01P C011 120.1(11) . . ?
C01Z C01P C01K 121.5(10) . . ?
C01U C01Q C01C 122.1(10) . . ?
N028 C01Q C01C 122.6(13) . . ?
N028 C01Q C01U 115.2(12) . . ?
C019 C01R C016 121.1(8) . . ?
C022 C01R C016 119.2(11) . . ?
C022 C01R C019 119.6(10) . . ?
H01S C01S C01D 119.9(6) . . ?
C020 C01S C01D 120.1(11) . . ?
C020 C01S H01S 119.9(8) . . ?
O00I C01T Zn02 49.1(5) . . ?
O00L C01T Zn02 73.2(5) . . ?
O00L C01T O00I 122.3(9) . . ?
C017 C01T Zn02 166.7(9) . . ?
C017 C01T O00I 117.9(10) . . ?
C017 C01T O00L 119.7(10) . . ?
C01Q C01U N01J 116.8(9) . . ?
C026 C01U N01J 116.6(12) . . ?
C026 C01U C01Q 126.5(10) . . ?
C00M C01V O00D 115.6(9) . . ?
C01W C01V O00D 123.7(8) . . ?
C01W C01V C00M 120.7(9) . . ?
C01V C01W C015 119.8(10) . . ?
H01W C01W C015 120.1(6) . . ?
H01W C01W C01V 120.1(6) . . ?
C01A C01X C012 118.9(10) . . ?
H01X C01X C012 120.6(7) . . ?
H01X C01X C01A 120.6(6) . . ?
H01p C01Y C013 109.5 . . ?
H01q C01Y C013 109.5 . . ?
H01q C01Y H01p 109.5 . . ?
H01r C01Y C013 109.5 . . ?
H01r C01Y H01p 109.5 . . ?
H01r C01Y H01q 109.5 . . ?
H01e C01Z C01P 109.5 . . ?
H01h C01Z C01P 109.5 . . ?
H01h C01Z H01e 109.5 . . ?
H01i C01Z C01P 109.5 . . ?
H01i C01Z H01e 109.5 . . ?
H01i C01Z H01h 109.5 . . ?
C01S C020 C00X 121.1(12) . . ?
H020 C020 C00X 119.5(8) . . ?
H020 C020 C01S 119.5(8) . . ?
C026 C021 H021 117.8(8) . . ?
C027 C021 H021 117.8(8) . . ?
C027 C021 C026 124.5(12) . . ?
H022 C022 C01R 120.1(8) . . ?
C024 C022 C01R 119.8(12) . . ?
C024 C022 H022 120.1(7) . . ?
O00J C023 Zn03 56.3(6) . 1_556 ?
C00Q C023 Zn03 168.4(7) . 1_556 ?
C00Q C023 O00J 118.3(11) . . ?
O00Z C023 Zn03 66.0(6) . 1_556 ?
O00Z C023 O00J 121.6(10) . . ?
O00Z C023 C00Q 120.0(11) . . ?
C01N C024 O018 118.1(13) . . ?
C022 C024 O018 121.1(13) . . ?
C022 C024 C01N 120.7(11) . . ?
H02h C025 C01A 109.5 . . ?
H02i C025 C01A 109.5 . . ?
H02i C025 H02h 109.5 . . ?
H02j C025 C01A 109.5 . . ?
H02j C025 H02h 109.5 . . ?
H02j C025 H02i 109.5 . . ?
C021 C026 C01U 118.0(12) . . ?
H026 C026 C01U 121.0(7) . . ?
H026 C026 C021 121.0(8) . . ?
C021 C027 C01M 115.7(12) . . ?
C029 C027 C01M 119.9(14) . . ?
C029 C027 C021 124.4(15) . . ?
C01Q N028 Zn03 114.3(11) . . ?
C02C N028 Zn03 126.4(11) . . ?
C02C N028 C01Q 119.2(14) . . ?
H02a C029 C027 109.5 . . ?
H02b C029 C027 109.5 . . ?
H02b C029 H02a 109.5 . . ?
H02c C029 C027 109.5 . . ?
H02c C029 H02a 109.5 . . ?
H02c C029 H02b 109.5 . . ?
C02B C02A C01O 128.4(17) . . ?
C02C C02A C01O 111.9(15) . . ?
C02C C02A C02B 119.4(16) . . ?
H02d C02B C02A 109.5 . . ?
H02e C02B C02A 109.5 . . ?
H02e C02B H02d 109.5 . . ?
H02f C02B C02A 109.5 . . ?
H02f C02B H02d 109.5 . . ?
H02f C02B H02e 109.5 . . ?
C02A C02C N028 123.3(14) . . ?
H02g C02C N028 118.4(9) . . ?
H02g C02C C02A 118.4(10) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
