# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mdvlzn_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1524168'
_audit_update_record             
;
2016-12-22 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C55 H90 N12 O38 Zn3'
_chemical_formula_sum            'C55 H90 N12 O38 Zn3'
_chemical_compound_source        Synthesized
_exptl_crystal_recrystallization_method 'DMF Water mixture'
_chemical_melting_point          ?

_exptl_crystal_description       Rod
_exptl_crystal_colour            'Pale yellow'

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1723.50

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   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration syn

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                   17.4999(15)
_cell_length_b                   22.610(3)
_cell_length_c                   19.1969(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.599(10)
_cell_angle_gamma                90.00
_cell_volume                     7316.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3592
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12879
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.33
_reflns_number_total             8013
_reflns_number_gt                5197
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8013
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.1025
_refine_ls_wR_factor_ref         0.3597
_refine_ls_wR_factor_gt          0.2907
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          2.602
_refine_ls_shift/su_mean         0.107

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
Zn1 Zn 0.5000 0.56767(4) 0.2500 0.0327(3) Uani 1 2 d S . .
Zn2 Zn 0.72820(4) 0.40490(3) 0.36830(4) 0.0348(3) Uani 1 1 d . . .
O28 O 0.6028(3) 0.41831(18) 0.3567(2) 0.0361(10) Uani 1 1 d . . .
O26 O 0.6865(3) 0.38002(17) 0.2491(2) 0.0346(9) Uani 1 1 d . . .
O25 O 0.4462(3) 0.49189(17) 0.2884(2) 0.0330(9) Uani 1 1 d . . .
O27 O 0.4735(3) 0.42730(19) 0.4634(2) 0.0350(10) Uani 1 1 d . . .
H27 H 0.5219 0.4312 0.4762 0.053 Uiso 1 1 calc R . .
O36 O 0.8352(3) 0.36991(18) 0.3811(3) 0.0472(12) Uani 1 1 d . . .
N19 N 0.7413(3) 0.4808(2) 0.3130(3) 0.0343(11) Uani 1 1 d . . .
N11 N 0.6872(3) 0.3233(2) 0.3931(3) 0.0365(11) Uani 1 1 d . . .
O35 O 0.7535(3) 0.45243(19) 0.4608(2) 0.0422(11) Uani 1 1 d . . .
C30 C 0.8210(5) 0.6028(3) 0.4349(4) 0.0513(19) Uani 1 1 d . . .
H30 H 0.8257 0.6285 0.3984 0.062 Uiso 1 1 calc R . .
C31 C 0.8440(5) 0.6219(3) 0.5048(5) 0.056(2) Uani 1 1 d . . .
H31 H 0.8639 0.6599 0.5156 0.068 Uiso 1 1 calc R . .
C9 C 0.8450(4) 0.2129(3) 0.4336(4) 0.0413(15) Uani 1 1 d . . .
H9 H 0.8134 0.1829 0.4440 0.050 Uiso 1 1 calc R . .
C5 C 0.8607(4) 0.3158(3) 0.4010(3) 0.0431(16) Uani 1 1 d . . .
C21 C 0.4723(4) 0.4835(2) 0.3538(3) 0.0318(12) Uani 1 1 d . . .
C8 C 0.9222(5) 0.2008(3) 0.4376(4) 0.0522(18) Uani 1 1 d . . .
H8 H 0.9416 0.1624 0.4470 0.063 Uiso 1 1 calc R . .
N22 N 0.5201(3) 0.5218(2) 0.3969(3) 0.0356(12) Uani 1 1 d . . .
H22 H 0.5326 0.5188 0.4433 0.043 Uiso 1 1 calc R . .
C15 C 0.4471(4) 0.4270(3) 0.3869(3) 0.0357(14) Uani 1 1 d . . .
C16 C 0.3566(4) 0.4255(3) 0.3687(3) 0.0369(14) Uani 1 1 d . . .
H16A H 0.3408 0.3906 0.3907 0.044 Uiso 1 1 calc R . .
H16B H 0.3387 0.4598 0.3903 0.044 Uiso 1 1 calc R . .
C24 C 0.5952(4) 0.6065(3) 0.3994(3) 0.0362(13) Uani 1 1 d . . .
H24 H 0.6078 0.6033 0.4495 0.043 Uiso 1 1 calc R . .
C41 C 0.6610(5) 0.7096(3) 0.2729(4) 0.0495(17) Uani 1 1 d . . .
H41 H 0.6594 0.7138 0.2244 0.059 Uiso 1 1 calc R . .
C40 C 0.6990(5) 0.7525(3) 0.3221(4) 0.0552(19) Uani 1 1 d . . .
H40 H 0.7218 0.7851 0.3060 0.066 Uiso 1 1 calc R . .
C34 C 0.7830(4) 0.5071(3) 0.4728(3) 0.0355(13) Uani 1 1 d . . .
C10 C 0.7268(4) 0.2747(3) 0.4086(3) 0.0384(14) Uani 1 1 d . . .
H10 H 0.6996 0.2411 0.4166 0.046 Uiso 1 1 calc R . .
C6 C 0.9394(5) 0.3026(3) 0.4080(4) 0.0509(18) Uani 1 1 d . . .
H6 H 0.9725 0.3323 0.3993 0.061 Uiso 1 1 calc R . .
N18 N 0.7179(3) 0.4764(2) 0.2391(3) 0.0338(11) Uani 1 1 d . . .
H18 H 0.7240 0.5053 0.2119 0.041 Uiso 1 1 calc R . .
C14 C 0.4791(4) 0.3722(2) 0.3553(3) 0.0343(13) Uani 1 1 d . . .
H14A H 0.4651 0.3368 0.3777 0.041 Uiso 1 1 calc R . .
H14B H 0.4535 0.3699 0.3039 0.041 Uiso 1 1 calc R . .
N12 N 0.6070(3) 0.3220(2) 0.3877(3) 0.0388(12) Uani 1 1 d . . .
H12 H 0.5837 0.2907 0.3971 0.047 Uiso 1 1 calc R . .
C17 C 0.6850(4) 0.4249(3) 0.2112(3) 0.0323(12) Uani 1 1 d . . .
C13 C 0.5672(4) 0.3734(3) 0.3666(3) 0.0342(13) Uani 1 1 d . . .
C20 C 0.7664(4) 0.5316(3) 0.3403(3) 0.0359(13) Uani 1 1 d . . .
H20 H 0.7693 0.5618 0.3083 0.043 Uiso 1 1 calc R . .
C38 C 0.6680(4) 0.6983(3) 0.4166(4) 0.0452(16) Uani 1 1 d . . .
H38 H 0.6710 0.6946 0.4655 0.054 Uiso 1 1 calc R . .
C4 C 0.8111(4) 0.2687(3) 0.4144(3) 0.0364(14) Uani 1 1 d . . .
C29 C 0.7902(4) 0.5455(3) 0.4158(3) 0.0363(13) Uani 1 1 d . . .
C33 C 0.8070(4) 0.5288(3) 0.5440(4) 0.0486(17) Uani 1 1 d . . .
H33 H 0.8017 0.5046 0.5816 0.058 Uiso 1 1 calc R . .
C37 C 0.6290(4) 0.6550(3) 0.3694(4) 0.0402(14) Uani 1 1 d . . .
C32 C 0.8377(5) 0.5839(4) 0.5597(5) 0.063(2) Uani 1 1 d . . .
H32 H 0.8545 0.5963 0.6076 0.076 Uiso 1 1 calc R . .
C7 C 0.9717(5) 0.2459(3) 0.4277(5) 0.056(2) Uani 1 1 d . . .
H7 H 1.0255 0.2389 0.4340 0.067 Uiso 1 1 calc R . .
O43 O 0.5903(3) 0.62129(18) 0.2456(2) 0.0411(11) Uani 1 1 d . . .
N23 N 0.5484(4) 0.5670(2) 0.3616(3) 0.0356(12) Uani 1 1 d . . .
C42 C 0.6252(4) 0.6605(3) 0.2947(3) 0.0385(14) Uani 1 1 d . . .
C39 C 0.7031(5) 0.7470(3) 0.3936(4) 0.0534(19) Uani 1 1 d . . .
H39 H 0.7289 0.7755 0.4266 0.064 Uiso 1 1 calc R . .
O5AA O 0.6792(3) 0.58214(13) 0.16436(19) 0.0412(11) Uani 1 1 d G . .
H5AA H 0.7227 0.6007 0.1704 0.062 Uiso 1 1 d G . .
H5AB H 0.6482 0.6019 0.1828 0.062 Uiso 1 1 d G . .
O6AA O 0.6655(2) 0.12857(11) 0.43644(19) 0.0694(17) Uani 1 1 d G . .
H6AA H 0.6211 0.1115 0.4317 0.104 Uiso 1 1 d G . .
H6AB H 0.7020 0.1084 0.4645 0.104 Uiso 1 1 d G . .
O6 O 0.37592(19) 0.24535(16) 0.2578(2) 0.147(4) Uani 1 1 d G . .
H6A H 0.3905 0.2673 0.2949 0.220 Uiso 1 1 d G . .
H6B H 0.3882 0.2097 0.2695 0.220 Uiso 1 1 d G . .
O8 O 0.51228(19) 0.22319(12) 0.38173(18) 0.197(7) Uani 1 1 d G . .
H8A H 0.5211 0.2423 0.4212 0.295 Uiso 1 1 d G . .
H8B H 0.4634 0.2142 0.3676 0.295 Uiso 1 1 d G . .
O1AA O 0.6255(3) 0.44475(12) 0.51910(15) 0.0446(11) Uani 1 1 d G . .
H1AA H 0.6457 0.4298 0.5606 0.067 Uiso 1 1 d G . .
H1AB H 0.6613 0.4486 0.4970 0.067 Uiso 1 1 d G . .
O0AA O 0.6725(3) 0.12916(10) 0.2990(2) 0.0772(18) Uani 1 1 d G . .
H0AD H 0.6480 0.0963 0.2928 0.116 Uiso 1 1 d G . .
H0AE H 0.6423 0.1561 0.2757 0.116 Uiso 1 1 d G . .
O4 O 0.5061(5) 0.1118(3) 0.4141(5) 0.109(3) Uani 1 1 d G . .
H4A H 0.4846 0.0783 0.4019 0.164 Uiso 1 1 d G . .
H4B H 0.5551 0.1071 0.4352 0.164 Uiso 1 1 d G . .
O2AA O 0.9340(5) 0.4473(4) 0.3536(10) 0.167(6) Uani 1 1 d G . .
H2AA H 0.9584 0.4754 0.3394 0.251 Uiso 1 1 d G . .
H2AB H 0.9506 0.4144 0.3420 0.251 Uiso 1 1 d G . .
O3AA O 1.0000 0.3870(11) 0.2500 0.264(15) Uani 1 2 d S . .
H3AA H 1.0059 0.3990 0.2914 0.397 Uiso 0.50 1 calc PR . .
C0AA C 1.0000 0.3247(15) 0.2500 0.228(19) Uani 1 2 d S . .
H0AA H 1.0507 0.3106 0.2469 0.342 Uiso 0.50 1 calc PR A -1
H0AB H 0.9594 0.3106 0.2092 0.342 Uiso 0.50 1 calc PR A -1
H0AC H 0.9899 0.3106 0.2938 0.342 Uiso 0.50 1 calc PR A -1
O4AA O 0.5000 0.0000 0.5000 0.46(3) Uiso 1 2 d S . .
O1 O 0.890(3) 0.3988(13) 0.249(2) 0.351(14) Uiso 1 1 d G . .
H1 H 0.9337 0.3889 0.2423 0.527 Uiso 1 1 d G . .
H3AB H 0.8908 0.3923 0.2934 0.527 Uiso 1 1 d G . .
O2 O 0.976(2) 0.4423(17) 0.458(2) 0.441(19) Uiso 1 1 d . . .
O7AA O 0.5596(6) 0.0515(4) 0.2134(5) 0.102(3) Uani 1 1 d G . .
H7AA H 0.5231 0.0649 0.2306 0.152 Uiso 1 1 d G . .
H7AB H 0.5692 0.0157 0.2264 0.152 Uiso 1 1 d G . .


_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 O43 2.011(4) 2_655 ?
Zn1 O43 2.011(4) . ?
Zn1 N23 2.081(5) 2_655 ?
Zn1 N23 2.081(5) . ?
Zn1 O25 2.177(4) . ?
Zn1 O25 2.177(4) 2_655 ?
Zn2 O36 1.986(5) . ?
Zn2 O35 2.020(4) . ?
Zn2 N19 2.063(5) . ?
Zn2 N11 2.080(5) . ?
Zn2 O28 2.167(5) . ?
Zn2 O26 2.278(4) . ?
O28 C13 1.233(7) . ?
O26 C17 1.244(7) . ?
O25 C21 1.230(7) . ?
O27 C15 1.415(7) . ?
O27 H27 0.8200 . ?
O36 C5 1.323(7) . ?
N19 C20 1.292(7) . ?
N19 N18 1.369(7) . ?
N11 C10 1.292(7) . ?
N11 N12 1.379(8) . ?
O35 C34 1.335(7) . ?
C30 C31 1.364(11) . ?
C30 C29 1.414(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(12) . ?
C31 H31 0.9300 . ?
C9 C8 1.360(10) . ?
C9 C4 1.401(8) . ?
C9 H9 0.9300 . ?
C5 C6 1.380(10) . ?
C5 C4 1.440(9) . ?
C21 N22 1.327(7) . ?
C21 C15 1.541(8) . ?
C8 C7 1.385(10) . ?
C8 H8 0.9300 . ?
N22 N23 1.390(7) . ?
N22 H22 0.8600 . ?
C15 C16 1.527(10) . ?
C15 C14 1.551(8) . ?
C16 C17 1.512(8) 2_655 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C24 N23 1.294(8) . ?
C24 C37 1.437(9) . ?
C24 H24 0.9300 . ?
C41 C40 1.393(9) . ?
C41 C42 1.393(9) . ?
C41 H41 0.9300 . ?
C40 C39 1.360(11) . ?
C40 H40 0.9300 . ?
C34 C33 1.406(9) . ?
C34 C29 1.429(9) . ?
C10 C4 1.456(9) . ?
C10 H10 0.9300 . ?
C6 C7 1.411(9) . ?
C6 H6 0.9300 . ?
N18 C17 1.345(7) . ?
N18 H18 0.8600 . ?
C14 C13 1.498(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N12 C13 1.358(7) . ?
N12 H12 0.8600 . ?
C17 C16 1.512(8) 2_655 ?
C20 C29 1.431(8) . ?
C20 H20 0.9300 . ?
C38 C37 1.383(8) . ?
C38 C39 1.390(10) . ?
C38 H38 0.9300 . ?
C33 C32 1.359(11) . ?
C33 H33 0.9300 . ?
C37 C42 1.424(9) . ?
C32 H32 0.9300 . ?
C7 H7 0.9300 . ?
O43 C42 1.318(7) . ?
C39 H39 0.9300 . ?
O5AA H5AA 0.8499 . ?
O5AA H5AB 0.8500 . ?
O6AA H6AA 0.8500 . ?
O6AA H6AB 0.8501 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8501 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8498 . ?
O1AA H1AA 0.8500 . ?
O1AA H1AB 0.8499 . ?
O0AA H0AD 0.8500 . ?
O0AA H0AE 0.8504 . ?
O4 H4A 0.8498 . ?
O4 H4B 0.8503 . ?
O2AA H2AA 0.8497 . ?
O2AA H2AB 0.8501 . ?
O3AA C0AA 1.41(3) . ?
O3AA H3AA 1.0112 . ?
C0AA H0AA 1.0958 . ?
C0AA H0AB 1.0958 . ?
C0AA H0AC 1.0958 . ?
O4AA O2 1.53(4) 3_445 ?
O4AA O2 1.53(4) 7_656 ?
O1 H1 0.8503 . ?
O1 H3AB 0.8502 . ?
O2 O4AA 1.53(4) 3 ?
O7AA H7AA 0.8499 . ?
O7AA H7AB 0.8497 . ?

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
O43 Zn1 O43 105.9(3) 2_655 . ?
O43 Zn1 N23 86.59(19) 2_655 2_655 ?
O43 Zn1 N23 93.92(19) . 2_655 ?
O43 Zn1 N23 93.92(19) 2_655 . ?
O43 Zn1 N23 86.59(19) . . ?
N23 Zn1 N23 179.2(3) 2_655 . ?
O43 Zn1 O25 92.50(17) 2_655 . ?
O43 Zn1 O25 154.80(17) . . ?
N23 Zn1 O25 104.45(17) 2_655 . ?
N23 Zn1 O25 74.86(18) . . ?
O43 Zn1 O25 154.80(17) 2_655 2_655 ?
O43 Zn1 O25 92.50(17) . 2_655 ?
N23 Zn1 O25 74.86(18) 2_655 2_655 ?
N23 Zn1 O25 104.45(17) . 2_655 ?
O25 Zn1 O25 76.2(2) . 2_655 ?
O36 Zn2 O35 97.3(2) . . ?
O36 Zn2 N19 99.4(2) . . ?
O35 Zn2 N19 88.96(18) . . ?
O36 Zn2 N11 89.44(19) . . ?
O35 Zn2 N11 106.14(19) . . ?
N19 Zn2 N11 161.5(2) . . ?
O36 Zn2 O28 164.48(17) . . ?
O35 Zn2 O28 89.60(19) . . ?
N19 Zn2 O28 94.62(18) . . ?
N11 Zn2 O28 75.26(18) . . ?
O36 Zn2 O26 93.58(18) . . ?
O35 Zn2 O26 161.77(16) . . ?
N19 Zn2 O26 74.81(17) . . ?
N11 Zn2 O26 88.51(17) . . ?
O28 Zn2 O26 83.61(16) . . ?
C13 O28 Zn2 114.1(4) . . ?
C17 O26 Zn2 109.6(4) . . ?
C21 O25 Zn1 113.1(4) . . ?
C15 O27 H27 109.5 . . ?
C5 O36 Zn2 129.6(5) . . ?
C20 N19 N18 117.4(5) . . ?
C20 N19 Zn2 127.1(4) . . ?
N18 N19 Zn2 115.5(4) . . ?
C10 N11 N12 118.1(5) . . ?
C10 N11 Zn2 127.7(5) . . ?
N12 N11 Zn2 114.1(4) . . ?
C34 O35 Zn2 128.9(4) . . ?
C31 C30 C29 122.3(8) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 119.4(7) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.3 . . ?
C8 C9 C4 122.7(7) . . ?
C8 C9 H9 118.7 . . ?
C4 C9 H9 118.7 . . ?
O36 C5 C6 118.6(7) . . ?
O36 C5 C4 124.2(6) . . ?
C6 C5 C4 117.1(6) . . ?
O25 C21 N22 122.2(5) . . ?
O25 C21 C15 118.7(5) . . ?
N22 C21 C15 119.0(5) . . ?
C9 C8 C7 119.5(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.2 . . ?
C21 N22 N23 115.1(5) . . ?
C21 N22 H22 122.4 . . ?
N23 N22 H22 122.5 . . ?
O27 C15 C16 105.5(5) . . ?
O27 C15 C21 112.0(5) . . ?
C16 C15 C21 108.5(5) . . ?
O27 C15 C14 111.0(5) . . ?
C16 C15 C14 110.7(5) . . ?
C21 C15 C14 109.1(5) . . ?
C17 C16 C15 114.8(5) 2_655 . ?
C17 C16 H16A 108.6 2_655 . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.5 2_655 . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N23 C24 C37 124.7(6) . . ?
N23 C24 H24 117.7 . . ?
C37 C24 H24 117.7 . . ?
C40 C41 C42 121.5(7) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C39 C40 C41 120.5(7) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.8 . . ?
O35 C34 C33 119.4(6) . . ?
O35 C34 C29 122.7(5) . . ?
C33 C34 C29 117.8(6) . . ?
N11 C10 C4 124.5(6) . . ?
N11 C10 H10 117.7 . . ?
C4 C10 H10 117.7 . . ?
C5 C6 C7 122.7(7) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.6 . . ?
C17 N18 N19 116.8(5) . . ?
C17 N18 H18 121.6 . . ?
N19 N18 H18 121.6 . . ?
C13 C14 C15 113.3(5) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C13 N12 N11 115.7(5) . . ?
C13 N12 H12 122.1 . . ?
N11 N12 H12 122.2 . . ?
O26 C17 N18 122.3(5) . . ?
O26 C17 C16 121.9(5) . 2_655 ?
N18 C17 C16 115.7(5) . 2_655 ?
O28 C13 N12 120.7(6) . . ?
O28 C13 C14 122.4(5) . . ?
N12 C13 C14 116.9(5) . . ?
N19 C20 C29 125.6(6) . . ?
N19 C20 H20 117.3 . . ?
C29 C20 H20 117.2 . . ?
C37 C38 C39 122.4(7) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C9 C4 C5 118.7(6) . . ?
C9 C4 C10 116.9(6) . . ?
C5 C4 C10 124.4(5) . . ?
C30 C29 C34 117.8(6) . . ?
C30 C29 C20 116.7(6) . . ?
C34 C29 C20 125.5(6) . . ?
C32 C33 C34 122.2(7) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C38 C37 C42 118.6(6) . . ?
C38 C37 C24 117.5(6) . . ?
C42 C37 C24 123.9(6) . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.7 . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C42 O43 Zn1 126.4(4) . . ?
C24 N23 N22 119.3(5) . . ?
C24 N23 Zn1 126.4(4) . . ?
N22 N23 Zn1 114.0(4) . . ?
O43 C42 C41 118.7(6) . . ?
O43 C42 C37 123.3(6) . . ?
C41 C42 C37 118.0(6) . . ?
C40 C39 C38 119.0(6) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
H5AA O5AA H5AB 109.5 . . ?
H6AA O6AA H6AB 109.5 . . ?
H6A O6 H6B 109.5 . . ?
H8A O8 H8B 109.5 . . ?
H1AA O1AA H1AB 109.5 . . ?
H0AD O0AA H0AE 109.4 . . ?
H4A O4 H4B 109.5 . . ?
H2AA O2AA H2AB 109.5 . . ?
C0AA O3AA H3AA 129.2 . . ?
O3AA C0AA H0AA 124.3 . . ?
O3AA C0AA H0AB 124.3 . . ?
O3AA C0AA H0AC 124.3 . . ?
O2 O4AA O2 180.0(15) 3_445 7_656 ?
H1 O1 H3AB 109.5 . . ?
H7AA O7AA H7AB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O36 Zn2 O28 C13 7.1(9) . . . . ?
O35 Zn2 O28 C13 -109.6(4) . . . . ?
N19 Zn2 O28 C13 161.5(4) . . . . ?
N11 Zn2 O28 C13 -2.8(4) . . . . ?
O26 Zn2 O28 C13 87.4(4) . . . . ?
O36 Zn2 O26 C17 -105.2(4) . . . . ?
O35 Zn2 O26 C17 21.4(8) . . . . ?
N19 Zn2 O26 C17 -6.4(4) . . . . ?
N11 Zn2 O26 C17 165.5(4) . . . . ?
O28 Zn2 O26 C17 90.1(4) . . . . ?
O43 Zn1 O25 C21 -97.1(4) 2_655 . . . ?
O43 Zn1 O25 C21 40.3(6) . . . . ?
N23 Zn1 O25 C21 175.8(4) 2_655 . . . ?
N23 Zn1 O25 C21 -3.7(4) . . . . ?
O25 Zn1 O25 C21 105.7(4) 2_655 . . . ?
O35 Zn2 O36 C5 103.6(6) . . . . ?
N19 Zn2 O36 C5 -166.3(5) . . . . ?
N11 Zn2 O36 C5 -2.6(6) . . . . ?
O28 Zn2 O36 C5 -12.1(11) . . . . ?
O26 Zn2 O36 C5 -91.1(6) . . . . ?
O36 Zn2 N19 C20 -90.0(6) . . . . ?
O35 Zn2 N19 C20 7.2(6) . . . . ?
N11 Zn2 N19 C20 152.5(6) . . . . ?
O28 Zn2 N19 C20 96.7(6) . . . . ?
O26 Zn2 N19 C20 178.8(6) . . . . ?
O36 Zn2 N19 N18 92.5(4) . . . . ?
O35 Zn2 N19 N18 -170.3(4) . . . . ?
N11 Zn2 N19 N18 -25.0(9) . . . . ?
O28 Zn2 N19 N18 -80.8(4) . . . . ?
O26 Zn2 N19 N18 1.3(4) . . . . ?
O36 Zn2 N11 C10 -0.4(6) . . . . ?
O35 Zn2 N11 C10 -97.8(5) . . . . ?
N19 Zn2 N11 C10 118.6(7) . . . . ?
O28 Zn2 N11 C10 177.0(6) . . . . ?
O26 Zn2 N11 C10 93.2(5) . . . . ?
O36 Zn2 N11 N12 -176.3(4) . . . . ?
O35 Zn2 N11 N12 86.3(4) . . . . ?
N19 Zn2 N11 N12 -57.4(8) . . . . ?
O28 Zn2 N11 N12 1.1(4) . . . . ?
O26 Zn2 N11 N12 -82.7(4) . . . . ?
O36 Zn2 O35 C34 87.1(5) . . . . ?
N19 Zn2 O35 C34 -12.2(5) . . . . ?
N11 Zn2 O35 C34 178.6(5) . . . . ?
O28 Zn2 O35 C34 -106.9(5) . . . . ?
O26 Zn2 O35 C34 -39.0(9) . . . . ?
C29 C30 C31 C32 0.3(12) . . . . ?
Zn2 O36 C5 C6 -178.1(5) . . . . ?
Zn2 O36 C5 C4 3.4(9) . . . . ?
Zn1 O25 C21 N22 8.6(7) . . . . ?
Zn1 O25 C21 C15 -172.7(4) . . . . ?
C4 C9 C8 C7 4.8(12) . . . . ?
O25 C21 N22 N23 -9.8(9) . . . . ?
C15 C21 N22 N23 171.5(5) . . . . ?
O25 C21 C15 O27 -172.4(5) . . . . ?
N22 C21 C15 O27 6.3(8) . . . . ?
O25 C21 C15 C16 -56.4(7) . . . . ?
N22 C21 C15 C16 122.4(6) . . . . ?
O25 C21 C15 C14 64.4(7) . . . . ?
N22 C21 C15 C14 -116.9(6) . . . . ?
O27 C15 C16 C17 -179.9(5) . . . 2_655 ?
C21 C15 C16 C17 60.0(6) . . . 2_655 ?
C14 C15 C16 C17 -59.8(6) . . . 2_655 ?
C42 C41 C40 C39 0.9(13) . . . . ?
Zn2 O35 C34 C33 -170.8(5) . . . . ?
Zn2 O35 C34 C29 10.2(9) . . . . ?
N12 N11 C10 C4 178.4(5) . . . . ?
Zn2 N11 C10 C4 2.6(9) . . . . ?
O36 C5 C6 C7 -178.9(7) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C20 N19 N18 C17 -174.0(6) . . . . ?
Zn2 N19 N18 C17 3.8(7) . . . . ?
O27 C15 C14 C13 -67.5(6) . . . . ?
C16 C15 C14 C13 175.7(5) . . . . ?
C21 C15 C14 C13 56.3(6) . . . . ?
C10 N11 N12 C13 -175.8(5) . . . . ?
Zn2 N11 N12 C13 0.6(6) . . . . ?
Zn2 O26 C17 N18 11.3(7) . . . . ?
Zn2 O26 C17 C16 -166.4(5) . . . 2_655 ?
N19 N18 C17 O26 -10.9(9) . . . . ?
N19 N18 C17 C16 166.9(5) . . . 2_655 ?
Zn2 O28 C13 N12 4.2(7) . . . . ?
Zn2 O28 C13 C14 -175.0(4) . . . . ?
N11 N12 C13 O28 -3.3(8) . . . . ?
N11 N12 C13 C14 175.9(5) . . . . ?
C15 C14 C13 O28 -43.9(8) . . . . ?
C15 C14 C13 N12 136.9(5) . . . . ?
N18 N19 C20 C29 177.3(6) . . . . ?
Zn2 N19 C20 C29 -0.2(9) . . . . ?
C8 C9 C4 C5 -2.3(10) . . . . ?
C8 C9 C4 C10 176.9(7) . . . . ?
O36 C5 C4 C9 178.5(6) . . . . ?
C6 C5 C4 C9 0.0(9) . . . . ?
O36 C5 C4 C10 -0.7(10) . . . . ?
C6 C5 C4 C10 -179.2(6) . . . . ?
N11 C10 C4 C9 178.4(6) . . . . ?
N11 C10 C4 C5 -2.4(10) . . . . ?
C31 C30 C29 C34 0.5(11) . . . . ?
C31 C30 C29 C20 178.5(7) . . . . ?
O35 C34 C29 C30 178.9(6) . . . . ?
C33 C34 C29 C30 -0.1(9) . . . . ?
O35 C34 C29 C20 1.2(10) . . . . ?
C33 C34 C29 C20 -177.9(6) . . . . ?
N19 C20 C29 C30 175.9(7) . . . . ?
N19 C20 C29 C34 -6.4(10) . . . . ?
O35 C34 C33 C32 179.7(7) . . . . ?
C29 C34 C33 C32 -1.2(11) . . . . ?
C39 C38 C37 C42 0.5(11) . . . . ?
C39 C38 C37 C24 179.9(7) . . . . ?
N23 C24 C37 C38 170.5(7) . . . . ?
N23 C24 C37 C42 -10.1(11) . . . . ?
C34 C33 C32 C31 2.1(13) . . . . ?
C30 C31 C32 C33 -1.6(13) . . . . ?
C9 C8 C7 C6 -4.9(13) . . . . ?
C5 C6 C7 C8 2.8(13) . . . . ?
O43 Zn1 O43 C42 60.6(5) 2_655 . . . ?
N23 Zn1 O43 C42 148.2(5) 2_655 . . . ?
N23 Zn1 O43 C42 -32.5(5) . . . . ?
O25 Zn1 O43 C42 -74.7(7) . . . . ?
O25 Zn1 O43 C42 -136.8(5) 2_655 . . . ?
C37 C24 N23 N22 179.4(6) . . . . ?
C37 C24 N23 Zn1 -7.2(9) . . . . ?
C21 N22 N23 C24 179.7(6) . . . . ?
C21 N22 N23 Zn1 5.5(6) . . . . ?
O43 Zn1 N23 C24 -83.3(6) 2_655 . . . ?
O43 Zn1 N23 C24 22.4(5) . . . . ?
N23 Zn1 N23 C24 149.6(5) 2_655 . . . ?
O25 Zn1 N23 C24 -174.8(6) . . . . ?
O25 Zn1 N23 C24 114.1(5) 2_655 . . . ?
O43 Zn1 N23 N22 90.5(4) 2_655 . . . ?
O43 Zn1 N23 N22 -163.8(4) . . . . ?
N23 Zn1 N23 N22 -36.7(4) 2_655 . . . ?
O25 Zn1 N23 N22 -1.0(4) . . . . ?
O25 Zn1 N23 N22 -72.1(4) 2_655 . . . ?
Zn1 O43 C42 C41 -153.1(5) . . . . ?
Zn1 O43 C42 C37 27.6(9) . . . . ?
C40 C41 C42 O43 -179.8(7) . . . . ?
C40 C41 C42 C37 -0.5(11) . . . . ?
C38 C37 C42 O43 179.1(6) . . . . ?
C24 C37 C42 O43 -0.3(11) . . . . ?
C38 C37 C42 C41 -0.2(10) . . . . ?
C24 C37 C42 C41 -179.5(7) . . . . ?
C41 C40 C39 C38 -0.6(13) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?

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
O27 H27 O1AA 0.82 1.81 2.616(6) 169.8 .
N22 H22 O27 0.86 2.19 2.893(6) 138.3 5_666
N18 H18 O5AA 0.86 2.02 2.776(6) 146.1 .
N12 H12 O8 0.86 1.94 2.767(6) 159.6 .
O5AA H5AB O43 0.85 1.82 2.635(6) 158.7 .
O5AA H5AA O0AA 0.85 1.88 2.716(9) 166.7 4_655
O6AA H6AB O35 0.85 1.99 2.784(5) 155.7 7_656
O6 H6A O8 0.85 2.53 2.925 109.4 .
O6 H6B O0AA 0.85 2.33 2.883(3) 123.2 2_655
O8 H8B O4 0.85 2.52 2.603(8) 86.0 .
O1AA H1AB O35 0.85 1.92 2.765(6) 170.8 .
O1AA H1AA O5AA 0.85 1.94 2.760(3) 162.4 6_566
O0AA H0AD O7AA 0.85 2.12 2.818(10) 139.7 .
O2AA H2AB O3AA 0.85 2.25 2.896(19) 132.6 .
O2AA H2AB O1 0.85 1.84 2.23(4) 105.7 .
O3AA H3AA O2AA 1.01 2.08 2.896(19) 136.6 .
O1 H3AB O2AA 0.85 1.73 2.23(4) 115.3 .
O1 H1 O3AA 0.85 1.13 1.95(4) 159.0 .
O7AA H7AA O7AA 0.85 2.05 2.813(16) 149.8 2_655
O6AA H6AA O4 0.85 1.95 2.732(8) 152.7 .
O0AA H0AE O6 0.85 2.12 2.883(3) 149.8 2_655
O4 H4B O6AA 0.85 1.99 2.732(8) 145.8 .
O4 H4A O7AA 0.85 2.22 2.768(14) 121.8 2_655
O2AA H2AA O7AA 0.85 1.98 2.700(12) 142.1 4_655

_diffrn_measured_fraction_theta_max 0.877
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.470
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.178
