# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1060414'








#Added by publCIF



_audit_update_record             
;
2015-04-18 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;


_iucr_geom_hbonds_special_details 





;
Cg1, Cg2, Cg7 and Cg9 are the centroids of the N1-C1/C4,
N2-C6/C9, N3-C38-C39-C40-C38A-C39A-C40A, C11/C16 rings respectively.
;
_publcif_datablock.id            {f7559d48-7c0c-4108-958e-2d554e0ef9c5}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H76 N6 O12 Zn'
_chemical_formula_sum            'C78 H76 N6 O12 Zn'
_chemical_formula_weight         1354.87

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   25.890(5)
_cell_length_b                   18.024(5)
_cell_length_c                   18.699(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 127.821(5)
_cell_angle_gamma                90.000
_cell_volume                     6893(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1411
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.88

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.624647
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker,2004)'


_exptl_special_details           ?

_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector                 CCD
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_number            46070
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             7020
_reflns_number_gt                5341
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_reduction        EvalCCD
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEPIII(Burnett & Johnson, 1996 ; ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1382P)²+22.9703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7013
_refine_ls_number_parameters     570
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2634
_refine_ls_wR_factor_gt          0.2129
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.093

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.5000 0.15343(3) 0.7500 0.0391(2) Uani 1 2 d S . .
N1 N 0.55471(17) 0.13816(19) 0.7053(2) 0.0415(7) Uani 1 1 d . . .
N2 N 0.41637(17) 0.1339(2) 0.6187(2) 0.0457(8) Uani 1 1 d . . .
N3 N 0.5000 0.2728(3) 0.7500 0.0498(12) Uani 1 2 d S . .
C4 C 0.5317(2) 0.1362(2) 0.6169(3) 0.0420(9) Uani 1 1 d . . .
C5 C 0.4660(2) 0.1326(2) 0.5407(3) 0.0431(9) Uani 1 1 d . . .
C6 C 0.4126(2) 0.1298(3) 0.5422(3) 0.0473(9) Uani 1 1 d . . .
C7 C 0.3451(2) 0.1225(4) 0.4639(3) 0.0632(13) Uani 1 1 d . . .
H7 H 0.3290 0.1193 0.4026 0.076 Uiso 1 1 calc R . .
C8 C 0.3095(2) 0.1210(4) 0.4937(3) 0.0667(14) Uani 1 1 d . . .
H8 H 0.2634 0.1156 0.4574 0.080 Uiso 1 1 calc R . .
C9 C 0.3538(2) 0.1291(3) 0.5910(3) 0.0522(10) Uani 1 1 d . A .
C10 C 0.3350(2) 0.1303(3) 0.6468(3) 0.0499(10) Uani 1 1 d . . .
C1 C 0.6220(2) 0.1348(2) 0.7580(3) 0.0451(9) Uani 1 1 d . . .
C2 C 0.6413(2) 0.1330(3) 0.7003(3) 0.0526(10) Uani 1 1 d . . .
H2 H 0.6847 0.1317 0.7193 0.063 Uiso 1 1 calc R . .
C3 C 0.5859(2) 0.1334(3) 0.6143(3) 0.0505(10) Uani 1 1 d . . .
H3 H 0.5833 0.1322 0.5613 0.061 Uiso 1 1 calc R . .
C11 C 0.4520(2) 0.1282(2) 0.4502(3) 0.0435(9) Uani 1 1 d . . .
C12 C 0.4617(3) 0.1883(3) 0.4137(3) 0.0607(12) Uani 1 1 d . . .
H12 H 0.4767 0.2337 0.4463 0.073 Uiso 1 1 calc R . .
C13 C 0.4506(3) 0.1845(3) 0.3319(3) 0.0648(13) Uani 1 1 d . . .
H13 H 0.4580 0.2269 0.3090 0.078 Uiso 1 1 calc R . .
C14 C 0.4287(3) 0.1193(3) 0.2830(3) 0.0552(11) Uani 1 1 d . . .
C15 C 0.4192(3) 0.0589(3) 0.3178(3) 0.0619(13) Uani 1 1 d . . .
H15 H 0.4043 0.0136 0.2850 0.074 Uiso 1 1 calc R . .
C16 C 0.4312(3) 0.0633(3) 0.4007(3) 0.0581(12) Uani 1 1 d . . .
H16 H 0.4250 0.0205 0.4242 0.070 Uiso 1 1 calc R . .
C38 C 0.5552(3) 0.3110(3) 0.7935(4) 0.0620(12) Uani 1 1 d . . .
H38 H 0.5952 0.2845 0.8244 0.074 Uiso 1 1 calc R . .
C39 C 0.5574(3) 0.3879(3) 0.7963(4) 0.0722(15) Uani 1 1 d U . .
H39 H 0.5983 0.4130 0.8298 0.087 Uiso 1 1 calc R . .
C40 C 0.5000 0.4277(4) 0.7500 0.0650(18) Uani 1 2 d SU . .
C41 C 0.5000 0.5119(5) 0.7500 0.091(2) Uani 1 2 d SU . .
N4 N 0.5000 0.6658(5) 0.7500 0.134(3) Uani 1 2 d SU . .
C42 C 0.5483(5) 0.5511(4) 0.8277(7) 0.115(2) Uani 1 1 d U . .
H42 H 0.5820 0.5256 0.8812 0.138 Uiso 1 1 calc R . .
C43 C 0.5460(6) 0.6277(4) 0.8250(8) 0.130(3) Uani 1 1 d U . .
H43 H 0.5783 0.6546 0.8782 0.157 Uiso 1 1 calc R . .
C23A C 0.2619(14) 0.1156(14) 0.602(2) 0.046(4) Uani 0.566(5) 1 d PU A 1
C24A C 0.2217(17) 0.1754(14) 0.575(3) 0.066(6) Uani 0.566(5) 1 d P A 1
H24A H 0.2386 0.2243 0.5860 0.079 Uiso 0.566(5) 1 calc PR A 1
C25A C 0.1572(7) 0.1643(8) 0.5339(10) 0.058(3) Uani 0.566(5) 1 d P A 1
H25A H 0.1286 0.2059 0.5118 0.070 Uiso 0.566(5) 1 calc PR A 1
C26A C 0.1326(5) 0.0952(8) 0.5231(7) 0.044(2) Uani 0.566(5) 1 d P A 1
C27A C 0.1748(5) 0.0328(7) 0.5509(8) 0.058(3) Uani 0.566(5) 1 d P A 1
H27A H 0.1580 -0.0161 0.5414 0.069 Uiso 0.566(5) 1 calc PR A 1
C28A C 0.2380(10) 0.0433(8) 0.5902(14) 0.062(4) Uani 0.566(5) 1 d PU A 1
H28A H 0.2666 0.0021 0.6101 0.075 Uiso 0.566(5) 1 calc PR A 1
O1 O 0.4190(2) 0.1214(3) 0.2027(3) 0.0843(13) Uani 1 1 d . . .
C17 C 0.4009(4) 0.0594(4) 0.1510(4) 0.0823(17) Uani 1 1 d . . .
H17A H 0.3600 0.0390 0.1366 0.099 Uiso 1 1 calc R . .
H17B H 0.4355 0.0211 0.1842 0.099 Uiso 1 1 calc R . .
C18 C 0.3906(4) 0.0804(5) 0.0643(4) 0.096(2) Uani 1 1 d . . .
H18A H 0.4326 0.0982 0.0798 0.115 Uiso 1 1 calc R . .
H18B H 0.3775 0.0356 0.0261 0.115 Uiso 1 1 calc R . .
C19 C 0.3414(5) 0.1373(7) 0.0128(7) 0.125(3) Uani 1 1 d U . .
H19A H 0.3500 0.1638 -0.0253 0.149 Uiso 1 1 calc R . .
H19B H 0.3449 0.1738 0.0552 0.149 Uiso 1 1 calc R . .
C20 C 0.2749(8) 0.1076(9) -0.0452(12) 0.167(3) Uani 1 1 d U . .
O2 O 0.2369(5) 0.0970(6) -0.0288(7) 0.191(3) Uani 1 1 d U . .
O3 O 0.2593(5) 0.0797(5) -0.1212(7) 0.172(3) Uani 1 1 d U . .
C21 C 0.1942(7) 0.0426(10) -0.1831(14) 0.235(8) Uani 1 1 d U . .
H21A H 0.1996 -0.0036 -0.2065 0.282 Uiso 1 1 calc R . .
H21B H 0.1788 0.0286 -0.1479 0.282 Uiso 1 1 calc R . .
C22 C 0.1449(8) 0.0876(9) -0.2587(11) 0.190(5) Uani 1 1 d U . .
H22A H 0.1043 0.0590 -0.2975 0.285 Uiso 1 1 calc R . .
H22B H 0.1599 0.1025 -0.2936 0.285 Uiso 1 1 calc R . .
H22C H 0.1369 0.1319 -0.2364 0.285 Uiso 1 1 calc R . .
O4A O 0.0694(3) 0.0778(4) 0.4850(5) 0.0622(12) Uani 0.566(5) 1 d P A 1
C32A C 0.0250(4) 0.1394(5) 0.4584(7) 0.061(2) Uani 0.566(5) 1 d P A 1
H32A H 0.0251 0.1714 0.4154 0.074 Uiso 0.566(5) 1 calc PR A 1
H32B H 0.0405 0.1695 0.5124 0.074 Uiso 0.566(5) 1 calc PR A 1
C33A C -0.0428(12) 0.1134(13) 0.4151(14) 0.108(5) Uani 0.566(5) 1 d PU A 1
H33A H -0.0531 0.0732 0.3720 0.130 Uiso 0.566(5) 1 calc PR A 1
H33B H -0.0439 0.0914 0.4627 0.130 Uiso 0.566(5) 1 calc PR A 1
C34A C -0.0870(14) 0.1606(12) 0.3738(19) 0.145(6) Uani 0.566(5) 1 d PDU A 1
H34A H -0.1064 0.1562 0.3090 0.174 Uiso 0.566(5) 1 calc PR A 1
H34B H -0.0655 0.2098 0.3942 0.174 Uiso 0.566(5) 1 calc PR A 1
C35A C -0.1400(12) 0.1626(12) 0.3783(16) 0.218(7) Uani 0.566(5) 1 d PDU A 1
C36A C -0.2614(16) 0.181(2) 0.293(2) 0.209(7) Uani 0.566(5) 1 d PDU A 1
H36A H -0.2756 0.1281 0.2829 0.251 Uiso 0.566(5) 1 calc PR A 1
H36B H -0.2943 0.2074 0.2358 0.251 Uiso 0.566(5) 1 calc PR A 1
O5A O -0.1290(11) 0.1611(12) 0.4524(15) 0.234(7) Uani 0.566(5) 1 d PDU A 1
O6A O -0.2024(12) 0.1824(13) 0.3050(14) 0.216(6) Uani 0.566(5) 1 d PDU A 1
C37A C -0.2643(15) 0.2110(19) 0.364(2) 0.210(7) Uani 0.566(5) 1 d PDU A 1
H37A H -0.3087 0.2053 0.3453 0.315 Uiso 0.566(5) 1 calc PR A 1
H37B H -0.2525 0.2637 0.3733 0.315 Uiso 0.566(5) 1 calc PR A 1
H37C H -0.2336 0.1839 0.4208 0.315 Uiso 0.566(5) 1 calc PR A 1
O4B O 0.0672(4) 0.1432(5) 0.5008(7) 0.0622(12) Uani 0.434(5) 1 d PDU A 2
C32B C 0.0367(7) 0.0795(10) 0.4981(13) 0.090(5) Uani 0.434(5) 1 d PU A 2
H32C H 0.0569 0.0611 0.5599 0.108 Uiso 0.434(5) 1 calc PR A 2
H32D H 0.0391 0.0401 0.4633 0.108 Uiso 0.434(5) 1 calc PR A 2
C33B C -0.0354(8) 0.1039(12) 0.4498(19) 0.100(7) Uani 0.434(5) 1 d PDU A 2
H33C H -0.0595 0.0641 0.4040 0.120 Uiso 0.434(5) 1 calc PR A 2
H33D H -0.0407 0.0917 0.4966 0.120 Uiso 0.434(5) 1 calc PR A 2
C34B C -0.0823(6) 0.1678(11) 0.4024(16) 0.134(14) Uani 0.434(5) 1 d PD A 2
H34C H -0.0772 0.1997 0.4494 0.161 Uiso 0.434(5) 1 calc PR A 2
H34D H -0.0681 0.1974 0.3726 0.161 Uiso 0.434(5) 1 calc PR A 2
C35B C -0.1539(5) 0.1517(7) 0.3327(9) 0.096(6) Uani 0.434(5) 1 d PDU A 2
O6B O -0.1823(5) 0.1686(9) 0.3725(7) 0.123(6) Uani 0.434(5) 1 d PD A 2
O5B O -0.1811(6) 0.1345(10) 0.2554(10) 0.171(9) Uani 0.434(5) 1 d PD A 2
C37B C -0.2784(12) 0.2291(11) 0.272(2) 0.149(11) Uani 0.434(5) 1 d PD A 2
H37D H -0.3263 0.2272 0.2337 0.224 Uiso 0.434(5) 1 calc PR A 2
H37E H -0.2644 0.2388 0.2349 0.224 Uiso 0.434(5) 1 calc PR A 2
H37F H -0.2626 0.2689 0.3170 0.224 Uiso 0.434(5) 1 calc PR A 2
C36B C -0.2510(5) 0.1567(9) 0.3200(13) 0.092(6) Uani 0.434(5) 1 d PD A 2
H36C H -0.2638 0.1457 0.3590 0.111 Uiso 0.434(5) 1 calc PR A 2
H36D H -0.2654 0.1155 0.2764 0.111 Uiso 0.434(5) 1 calc PR A 2
C24B C 0.226(3) 0.197(2) 0.570(4) 0.080(10) Uani 0.434(5) 1 d P A 2
H24B H 0.2444 0.2416 0.5683 0.096 Uiso 0.434(5) 1 calc PR A 2
C25B C 0.1611(10) 0.1986(12) 0.5355(16) 0.075(6) Uani 0.434(5) 1 d P A 2
H25B H 0.1367 0.2434 0.5125 0.090 Uiso 0.434(5) 1 calc PR A 2
C26B C 0.1330(6) 0.1352(13) 0.5354(11) 0.060(4) Uani 0.434(5) 1 d PD A 2
C27B C 0.1669(11) 0.0695(12) 0.5627(14) 0.070(4) Uani 0.434(5) 1 d P A 2
H27B H 0.1460 0.0241 0.5566 0.084 Uiso 0.434(5) 1 calc PR A 2
C28B C 0.2351(14) 0.0711(14) 0.601(2) 0.075(6) Uani 0.434(5) 1 d PU A 2
H28B H 0.2590 0.0260 0.6229 0.090 Uiso 0.434(5) 1 calc PR A 2
C23B C 0.267(2) 0.134(2) 0.607(3) 0.055(8) Uani 0.434(5) 1 d PU A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Zn N1 2.057(3) . ?
Zn N1 2.057(3) 2_656 ?
Zn N2 2.078(3) 2_656 ?
Zn N2 2.078(3) . ?
Zn N3 2.152(5) . ?
N1 C4 1.373(5) . ?
N1 C1 1.381(5) . ?
N2 C9 1.367(6) . ?
N2 C6 1.376(5) . ?
N3 C38 1.324(6) . ?
N3 C38 1.324(6) 2_656 ?
C4 C5 1.399(6) . ?
C4 C3 1.436(6) . ?
C5 C6 1.399(6) . ?
C5 C11 1.500(6) . ?
C6 C7 1.440(6) . ?
C7 C8 1.340(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(7) . ?
C10 C1 1.409(6) 2_656 ?
C10 C23B 1.43(5) . ?
C10 C23A 1.55(3) . ?
C1 C10 1.409(6) 2_656 ?
C1 C2 1.440(6) . ?
C2 C3 1.347(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C11 C16 1.379(6) . ?
C11 C12 1.384(7) . ?
C12 C13 1.373(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 O1 1.361(6) . ?
C14 C15 1.367(7) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C38 C39 1.387(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(7) . ?
C39 H39 0.9500 . ?
C40 C39 1.377(7) 2_656 ?
C40 C41 1.517(11) . ?
C41 C42 1.394(10) . ?
C41 C42 1.394(10) 2_656 ?
N4 C43 1.344(12) 2_656 ?
N4 C43 1.344(12) . ?
C42 C43 1.382(11) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C23A C24A 1.36(4) . ?
C23A C28A 1.40(2) . ?
C24A C25A 1.36(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.358(16) . ?
C25A H25A 0.9500 . ?
C26A O4A 1.361(12) . ?
C26A C27A 1.426(14) . ?
C27A C28A 1.33(2) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
O1 C17 1.359(8) . ?
C17 C18 1.520(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.449(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.462(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O2 1.212(14) . ?
C20 O3 1.315(16) . ?
O3 C21 1.496(16) . ?
C21 C22 1.44(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O4A C32A 1.449(11) . ?
C32A C33A 1.49(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.24(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.43(3) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A O5A 1.232(10) . ?
C35A O6A 1.378(10) . ?
C36A O6A 1.400(10) . ?
C36A C37A 1.488(10) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
O4B C32B 1.376(18) . ?
O4B C26B 1.411(10) . ?
C32B C33B 1.56(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.505(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.502(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B O5B 1.197(10) . ?
C35B O6B 1.365(10) . ?
O6B C36B 1.424(9) . ?
C37B C36B 1.492(10) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C24B C25B 1.39(5) . ?
C24B C23B 1.40(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.35(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.37(2) . ?
C27B C28B 1.44(4) . ?
C27B H27B 0.9500 . ?
C28B C23B 1.38(3) . ?
C28B H28B 0.9500 . ?

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
N1 Zn N1 164.62(19) . 2_656 ?
N1 Zn N2 88.79(14) . 2_656 ?
N1 Zn N2 88.62(14) 2_656 2_656 ?
N1 Zn N2 88.62(14) . . ?
N1 Zn N2 88.79(14) 2_656 . ?
N2 Zn N2 160.5(2) 2_656 . ?
N1 Zn N3 97.69(10) . . ?
N1 Zn N3 97.69(10) 2_656 . ?
N2 Zn N3 99.73(11) 2_656 . ?
N2 Zn N3 99.73(11) . . ?
C4 N1 C1 106.5(3) . . ?
C4 N1 Zn 126.5(3) . . ?
C1 N1 Zn 126.8(3) . . ?
C9 N2 C6 106.9(3) . . ?
C9 N2 Zn 126.3(3) . . ?
C6 N2 Zn 126.6(3) . . ?
C38 N3 C38 117.3(6) . 2_656 ?
C38 N3 Zn 121.3(3) . . ?
C38 N3 Zn 121.3(3) 2_656 . ?
N1 C4 C5 125.9(4) . . ?
N1 C4 C3 109.3(4) . . ?
C5 C4 C3 124.7(4) . . ?
C4 C5 C6 125.6(4) . . ?
C4 C5 C11 116.9(4) . . ?
C6 C5 C11 117.5(4) . . ?
N2 C6 C5 125.3(4) . . ?
N2 C6 C7 109.3(4) . . ?
C5 C6 C7 125.4(4) . . ?
C8 C7 C6 107.1(4) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 126.2(4) . . ?
N2 C9 C8 109.0(4) . . ?
C10 C9 C8 124.8(4) . . ?
C9 C10 C1 125.4(4) . 2_656 ?
C9 C10 C23B 120(2) . . ?
C1 C10 C23B 115(2) 2_656 . ?
C9 C10 C23A 117.6(13) . . ?
C1 C10 C23A 116.6(13) 2_656 . ?
C23B C10 C23A 13(2) . . ?
N1 C1 C10 125.2(4) . 2_656 ?
N1 C1 C2 109.4(4) . . ?
C10 C1 C2 125.3(4) 2_656 . ?
C3 C2 C1 107.0(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C16 C11 C12 116.5(4) . . ?
C16 C11 C5 121.8(4) . . ?
C12 C11 C5 121.7(4) . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O1 C14 C15 125.5(5) . . ?
O1 C14 C13 115.5(5) . . ?
C15 C14 C13 119.0(4) . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 121.8(4) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N3 C38 C39 123.2(5) . . ?
N3 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C39 117.2(7) . 2_656 ?
C39 C40 C41 121.4(3) . . ?
C39 C40 C41 121.4(3) 2_656 . ?
C42 C41 C42 119.2(10) . 2_656 ?
C42 C41 C40 120.4(5) . . ?
C42 C41 C40 120.4(5) 2_656 . ?
C43 N4 C43 118.6(11) 2_656 . ?
C43 C42 C41 118.5(10) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
N4 C43 C42 122.6(11) . . ?
N4 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C24A C23A C28A 121(2) . . ?
C24A C23A C10 118(2) . . ?
C28A C23A C10 121(2) . . ?
C25A C24A C23A 119(2) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 121.4(15) . . ?
C24A C25A H25A 119.3 . . ?
C26A C25A H25A 119.3 . . ?
C25A C26A O4A 126.4(12) . . ?
C25A C26A C27A 119.0(9) . . ?
O4A C26A C27A 114.6(11) . . ?
C28A C27A C26A 119.7(11) . . ?
C28A C27A H27A 120.1 . . ?
C26A C27A H27A 120.1 . . ?
C27A C28A C23A 119.6(16) . . ?
C27A C28A H28A 120.2 . . ?
C23A C28A H28A 120.2 . . ?
C17 O1 C14 120.8(5) . . ?
O1 C17 C18 108.2(6) . . ?
O1 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C17 113.2(6) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 112.9(11) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O2 C20 O3 117.0(16) . . ?
O2 C20 C19 129.7(16) . . ?
O3 C20 C19 112.5(12) . . ?
C20 O3 C21 117.5(14) . . ?
C22 C21 O3 114.1(14) . . ?
C22 C21 H21A 108.7 . . ?
O3 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
O3 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26A O4A C32A 116.6(9) . . ?
O4A C32A C33A 111.6(12) . . ?
O4A C32A H32A 109.3 . . ?
C33A C32A H32A 109.3 . . ?
O4A C32A H32B 109.3 . . ?
C33A C32A H32B 109.3 . . ?
H32A C32A H32B 108.0 . . ?
C34A C33A C32A 116.8(19) . . ?
C34A C33A H33A 108.1 . . ?
C32A C33A H33A 108.1 . . ?
C34A C33A H33B 108.1 . . ?
C32A C33A H33B 108.1 . . ?
H33A C33A H33B 107.3 . . ?
C33A C34A C35A 122.1(18) . . ?
C33A C34A H34A 106.8 . . ?
C35A C34A H34A 106.8 . . ?
C33A C34A H34B 106.8 . . ?
C35A C34A H34B 106.8 . . ?
H34A C34A H34B 106.6 . . ?
O5A C35A O6A 116.6(19) . . ?
O5A C35A C34A 120(2) . . ?
O6A C35A C34A 122(2) . . ?
O6A C36A C37A 120(3) . . ?
O6A C36A H36A 107.4 . . ?
C37A C36A H36A 107.4 . . ?
O6A C36A H36B 107.4 . . ?
C37A C36A H36B 107.4 . . ?
H36A C36A H36B 106.9 . . ?
C35A O6A C36A 131(3) . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C32B O4B C26B 115.8(13) . . ?
O4B C32B C33B 104.0(13) . . ?
O4B C32B H32C 110.9 . . ?
C33B C32B H32C 110.9 . . ?
O4B C32B H32D 110.9 . . ?
C33B C32B H32D 110.9 . . ?
H32C C32B H32D 109.0 . . ?
C34B C33B C32B 143.4(14) . . ?
C34B C33B H33C 101.1 . . ?
C32B C33B H33C 101.1 . . ?
C34B C33B H33D 101.1 . . ?
C32B C33B H33D 101.1 . . ?
H33C C33B H33D 104.5 . . ?
C35B C34B C33B 118.9(15) . . ?
C35B C34B H34C 107.6 . . ?
C33B C34B H34C 107.6 . . ?
C35B C34B H34D 107.6 . . ?
C33B C34B H34D 107.6 . . ?
H34C C34B H34D 107.0 . . ?
O5B C35B O6B 126.9(12) . . ?
O5B C35B C34B 126.6(17) . . ?
O6B C35B C34B 106.0(13) . . ?
C35B O6B C36B 117.0(13) . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O6B C36B C37B 102.4(14) . . ?
O6B C36B H36C 111.3 . . ?
C37B C36B H36C 111.3 . . ?
O6B C36B H36D 111.3 . . ?
C37B C36B H36D 111.3 . . ?
H36C C36B H36D 109.2 . . ?
C25B C24B C23B 126(3) . . ?
C25B C24B H24B 117.0 . . ?
C23B C24B H24B 117.0 . . ?
C26B C25B C24B 119(2) . . ?
C26B C25B H25B 120.7 . . ?
C24B C25B H25B 120.7 . . ?
C25B C26B C27B 120.4(13) . . ?
C25B C26B O4B 114.2(16) . . ?
C27B C26B O4B 125.3(18) . . ?
C26B C27B C28B 118.5(15) . . ?
C26B C27B H27B 120.8 . . ?
C28B C27B H27B 120.8 . . ?
C23B C28B C27B 124(3) . . ?
C23B C28B H28B 118.2 . . ?
C27B C28B H28B 118.2 . . ?
C28B C23B C24B 112(4) . . ?
C28B C23B C10 119(4) . . ?
C24B C23B C10 128(3) . . ?










loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag

C19 H19B O1 0.99 2.39 2.825(11) 106 1_555 yes
C21 H21B O2 0.99 2.15 2.57(2) 103 1_555 yes
C33A H33B O5A 0.99 2.44 2.85(5) 105 1_555 yes
C37A H37A O5A 0.98 2.43 2.95(5) 113 1_555 yes
C37A H37C O2 0.98 2.60 3.40(4) 139 2_555 yes
C43 H43 O5A 0.95 2.58 3.37(3) 140 4_556 yes
C15 H15 Cg1 0.95 2.54 3.503(6) 138 3_656 yes
C18 H18A Cg9 0.99 2.82 3.800(11) 170 2_655 yes
C18 H18B Cg2 0.99 2.98 3.7736(9) 138 4_554 yes
C32A H32A Cg7 0.99 2.77 3.543(11) 135 7_556 yes
C32A H32A Cg7 0.99 2.77 3.543(11) 135 8_454 yes
C25B H25B Cg2 0.95 2.52 3.34(2) 145 7_556 yes
C37B H37D Cg9 0.98 2.99 3.82(3) 143 2_555 yes

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
