# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1472761'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H78 N16 O26 Zn6'
_chemical_formula_weight         2119.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.7409(5)
_cell_length_b                   15.3429(6)
_cell_length_c                   22.1924(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.716(2)
_cell_angle_gamma                90
_cell_volume                     4876.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.13

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.516
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37052
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.944
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             15570
_reflns_number_gt                11542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.827
_reflns_Friedel_fraction_full    0.827

_reflns_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. 
Due to somewhat distortion, the pyridine ring defined 
by N8, C1, C2, C3, C4, C5 and N7, C6, C7, C8, C9, C10 was fixed by the command of
afix 66. The abnormal anisotropic displacement parameters for these atoms of O8,
C37, C58, C60, O17, C65, N2, N7, C39, C56, C57, C62, C55, C37, C27, C43, C61, C69, 
C50, C53, C65 was treated by the command of isor 0.01 or 0.005. The disordered solvent
molecules were treated by Platon Squeeze program. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1087P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.568(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15570
_refine_ls_number_parameters     985
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.038
_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
C68 C 0.1658(8) 0.6744(10) 1.1644(5) 0.042(3) Uani 1 1 d . . . . .
H68 H 0.1663 0.6142 1.1594 0.050 Uiso 1 1 calc R U . . .
C67 C 0.1668(7) 0.7301(8) 1.1131(4) 0.024(2) Uani 1 1 d . . . . .
O10 O 0.1646(6) 0.8761(7) 1.0760(3) 0.052(3) Uani 1 1 d . . . . .
C72 C 0.1654(7) 0.8211(8) 1.1178(5) 0.028(3) Uani 1 1 d . . . . .
C71 C 0.1613(8) 0.8522(11) 1.1808(5) 0.048(4) Uani 1 1 d . . . . .
H71 H 0.1567 0.9118 1.1871 0.057 Uiso 1 1 calc R U . . .
C70 C 0.1640(9) 0.7981(10) 1.2292(5) 0.049(4) Uani 1 1 d . . . . .
H70 H 0.1656 0.8205 1.2683 0.059 Uiso 1 1 calc R U . . .
C69 C 0.1643(8) 0.7083(8) 1.2199(5) 0.030(3) Uani 1 1 d . U . . .
N2 N 0.1635(6) 0.6478(6) 1.2661(4) 0.028(2) Uani 1 1 d . U . . .
O3 O 0.0206(4) 0.7887(5) 0.7548(3) 0.0310(19) Uani 1 1 d . . . . .
C34 C -0.0555(6) 0.7951(7) 0.7732(5) 0.023(2) Uani 1 1 d . . . . .
C35 C -0.1385(8) 0.7848(9) 0.7310(6) 0.043(3) Uani 1 1 d . . . . .
H35 H -0.1363 0.7728 0.6903 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0566(6) 0.8172(8) 0.8351(4) 0.025(2) Uani 1 1 d . . . . .
C38 C -0.1475(7) 0.8168(8) 0.8495(5) 0.032(3) Uani 1 1 d . . . . .
H38 H -0.1503 0.8210 0.8908 0.038 Uiso 1 1 calc R U . . .
C36 C -0.2237(8) 0.7904(9) 0.7432(5) 0.042(3) Uani 1 1 d . . . . .
H36 H -0.2770 0.7810 0.7118 0.050 Uiso 1 1 calc R U . . .
C37 C -0.2318(6) 0.8106(8) 0.8040(4) 0.026(2) Uani 1 1 d . U . . .
N6 N -0.3114(5) 0.8106(7) 0.8271(4) 0.035(2) Uani 1 1 d . . . . .
O19 O 0.2772(6) 0.6263(6) 0.9336(3) 0.048(2) Uani 1 1 d . . . . .
Zn5 Zn 0.15394(9) 0.59981(10) 0.95404(6) 0.0347(4) Uani 1 1 d . . . . .
O12 O 0.1668(6) 0.6030(7) 1.0485(3) 0.047(2) Uani 1 1 d . . . . .
O11 O 0.1592(5) 0.7287(6) 1.0012(3) 0.037(2) Uani 1 1 d . . . . .
C66 C 0.1638(7) 0.6870(10) 1.0534(5) 0.037(3) Uani 1 1 d . . . . .
O20 O 0.2836(6) 0.8632(9) 0.9727(4) 0.073(3) Uani 1 1 d . . . . .
Zn6 Zn 0.14892(9) 0.86595(11) 0.98783(6) 0.0387(4) Uani 1 1 d . . . . .
O2 O 0.1053(4) 0.8185(5) 0.8802(3) 0.0322(19) Uani 1 1 d . . . . .
C32 C 0.0217(7) 0.8284(8) 0.8873(5) 0.031(3) Uani 1 1 d . . . . .
N7 N 0.1450(6) 1.0064(5) 0.9836(4) 0.046(3) Uani 1 1 d G U . . .
C6 C 0.2157(6) 1.0530(6) 1.0232(4) 0.117(8) Uani 1 1 d G . . . .
H6 H 0.2607 1.0237 1.0527 0.140 Uiso 1 1 calc R U . . .
C7 C 0.2190(7) 1.1432(6) 1.0186(5) 0.114(8) Uani 1 1 d G . . . .
H7 H 0.2663 1.1743 1.0451 0.137 Uiso 1 1 calc R U . . .
C8 C 0.1517(8) 1.1869(5) 0.9745(5) 0.046(4) Uani 1 1 d G . . . .
C9 C 0.0810(6) 1.1404(6) 0.9349(4) 0.059(4) Uani 1 1 d G . . . .
H9 H 0.0360 1.1696 0.9054 0.071 Uiso 1 1 calc R U . . .
C10 C 0.0777(5) 1.0501(6) 0.9395(4) 0.073(5) Uani 1 1 d G . . . .
H10 H 0.0304 1.0190 0.9130 0.088 Uiso 1 1 calc R U . . .
O1 O 0.0108(4) 0.8561(6) 0.9391(3) 0.038(2) Uani 1 1 d . . . . .
N8 N 0.1564(5) 1.4638(4) 0.9574(3) 0.028(2) Uani 1 1 d G . . . .
C1 C 0.2397(4) 1.4191(5) 0.9792(4) 0.086(6) Uani 1 1 d G . . . .
H1 H 0.2957 1.4497 0.9907 0.103 Uiso 1 1 calc R U . . .
C2 C 0.2395(5) 1.3288(5) 0.9839(5) 0.081(5) Uani 1 1 d G . . . .
H2 H 0.2952 1.2989 0.9985 0.097 Uiso 1 1 calc R U . . .
C3 C 0.1558(6) 1.2831(4) 0.9667(4) 0.037(3) Uani 1 1 d G . . . .
C4 C 0.0725(5) 1.3278(5) 0.9449(4) 0.053(4) Uani 1 1 d G . . . .
H4 H 0.0166 1.2973 0.9334 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0727(4) 1.4182(5) 0.9403(3) 0.054(4) Uani 1 1 d G . . . .
H5 H 0.0170 1.4481 0.9257 0.065 Uiso 1 1 calc R U . . .
C40 C 0.2274(11) 0.0772(12) 0.8086(10) 0.089(7) Uani 1 1 d . . . . .
H40 H 0.2817 0.1063 0.8281 0.107 Uiso 1 1 calc R U . . .
C39 C 0.2326(10) -0.0090(10) 0.8054(8) 0.059(4) Uani 1 1 d . U . . .
H39 H 0.2908 -0.0359 0.8130 0.070 Uiso 1 1 calc R U . . .
N9 N 0.1569(6) -0.0564(8) 0.7916(5) 0.039(3) Uani 1 1 d . . . . .
C43 C 0.0819(11) -0.0125(10) 0.7743(8) 0.064(4) Uani 1 1 d . U . . .
H43 H 0.0270 -0.0448 0.7644 0.077 Uiso 1 1 calc R U . . .
C47 C 0.0650(11) 0.2663(10) 0.7596(8) 0.064(5) Uani 1 1 d . . . . .
H47 H 0.0109 0.2356 0.7416 0.077 Uiso 1 1 calc R U . . .
C48 C 0.0660(10) 0.3562(10) 0.7588(7) 0.061(4) Uani 1 1 d . . . . .
H48 H 0.0129 0.3859 0.7378 0.073 Uiso 1 1 calc R U . . .
C46 C 0.1507(10) 0.2205(9) 0.7892(6) 0.046(4) Uani 1 1 d . . . . .
N10 N 0.1443(7) 0.4033(8) 0.7886(4) 0.041(3) Uani 1 1 d . . . . .
C45 C 0.2215(9) 0.2722(9) 0.8214(8) 0.061(5) Uani 1 1 d . . . . .
H45 H 0.2749 0.2455 0.8450 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2172(10) 0.3596(11) 0.8205(7) 0.063(4) Uani 1 1 d . . . . .
H44 H 0.2678 0.3908 0.8433 0.076 Uiso 1 1 calc R U . . .
C42 C 0.0720(11) 0.0705(13) 0.7687(9) 0.085(6) Uani 1 1 d . . . . .
H42 H 0.0137 0.0956 0.7531 0.102 Uiso 1 1 calc R U . . .
C41 C 0.1558(9) 0.1238(9) 0.7876(5) 0.039(3) Uani 1 1 d . . . . .
Zn2 Zn 0.15251(8) 0.80752(9) 0.80565(6) 0.0288(3) Uani 1 1 d . . . . .
C11 C 1.0278(7) 0.5999(8) 0.8518(5) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.9432(6) 0.5851(7) 0.7999(4) 0.019(2) Uani 1 1 d . . . . .
C13 C 0.8574(7) 0.5875(7) 0.8156(4) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.8565 0.5990 0.8566 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7722(7) 0.5736(8) 0.7728(5) 0.029(3) Uani 1 1 d . . . . .
C15 C 0.7780(7) 0.5503(10) 0.7140(5) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.7234 0.5352 0.6853 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8586(7) 0.5484(10) 0.6963(5) 0.040(4) Uani 1 1 d . . . . .
H16 H 0.8582 0.5362 0.6552 0.048 Uiso 1 1 calc R U . . .
C17 C 0.9472(7) 0.5655(7) 0.7407(4) 0.025(2) Uani 1 1 d . . . . .
C18 C 0.2882(6) 0.5142(7) 0.6939(4) 0.024(2) Uani 1 1 d . . . . .
C19 C 0.3698(6) 0.5379(7) 0.7471(4) 0.022(2) Uani 1 1 d . . . . .
C20 C 0.3609(7) 0.5537(8) 0.8070(5) 0.030(3) Uani 1 1 d . . . . .
C21 C 0.4472(7) 0.5741(10) 0.8541(5) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.4445 0.5880 0.8944 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5309(8) 0.5724(10) 0.8381(5) 0.049(4) Uani 1 1 d . . . . .
H22 H 0.5859 0.5805 0.8683 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5341(7) 0.5589(8) 0.7773(5) 0.030(3) Uani 1 1 d . . . . .
C24 C 0.4566(7) 0.5360(10) 0.7333(5) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.4619 0.5192 0.6940 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2803(7) 0.7483(8) 0.7286(5) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.3583(7) 0.7918(8) 0.8410(5) 0.030(3) Uani 1 1 d . . . . .
C27 C 0.3646(6) 0.7713(9) 0.7800(5) 0.035(3) Uani 1 1 d . U . . .
C28 C 0.4500(6) 0.7715(8) 0.7622(5) 0.033(3) Uani 1 1 d . . . . .
H28 H 0.4529 0.7559 0.7222 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5300(7) 0.7958(9) 0.8062(5) 0.039(3) Uani 1 1 d . . . . .
C30 C 0.5269(8) 0.8125(11) 0.8679(5) 0.058(5) Uani 1 1 d . . . . .
H30 H 0.5816 0.8246 0.8974 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4435(6) 0.8111(9) 0.8843(5) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.4423 0.8230 0.9252 0.047 Uiso 1 1 calc R U . . .
C49 C 0.2306(9) 1.2942(11) 0.6475(7) 0.064(5) Uani 1 1 d . . . . .
H49 H 0.2818 1.3237 0.6713 0.076 Uiso 1 1 calc R U . . .
C50 C 0.2331(10) 1.2063(11) 0.6482(9) 0.075(5) Uani 1 1 d . U . . .
H50 H 0.2870 1.1786 0.6699 0.090 Uiso 1 1 calc R U . . .
C51 C 0.1626(7) 1.1588(8) 0.6196(6) 0.033(3) Uani 1 1 d . . . . .
C52 C 0.0863(11) 1.2054(10) 0.5886(10) 0.085(6) Uani 1 1 d . . . . .
H52 H 0.0326 1.1760 0.5681 0.102 Uiso 1 1 calc R U . . .
C53 C 0.0880(11) 1.2948(12) 0.5873(8) 0.083(5) Uani 1 1 d . U . . .
H53 H 0.0349 1.3236 0.5654 0.099 Uiso 1 1 calc R U . . .
C54 C 0.2331(10) 0.9209(10) 0.6362(9) 0.077(5) Uani 1 1 d . . . . .
H54 H 0.2897 0.8911 0.6450 0.092 Uiso 1 1 calc R U . . .
C55 C 0.2383(9) 1.0113(9) 0.6382(8) 0.066(5) Uani 1 1 d . U . . .
H55 H 0.2958 1.0377 0.6539 0.079 Uiso 1 1 calc R U . . .
C56 C 0.1603(7) 1.0632(8) 0.6177(6) 0.034(3) Uani 1 1 d . U . . .
C57 C 0.0794(9) 1.0149(9) 0.6053(7) 0.060(4) Uani 1 1 d . U . . .
H57 H 0.0222 1.0436 0.5948 0.071 Uiso 1 1 calc R U . . .
C58 C 0.0807(9) 0.9243(9) 0.6081(7) 0.054(4) Uani 1 1 d . U . . .
H58 H 0.0233 0.8959 0.5986 0.065 Uiso 1 1 calc R U . . .
C59 C 0.1528(8) 0.6480(8) 0.5324(5) 0.028(3) Uani 1 1 d . . . . .
C60 C 0.1563(7) 0.6053(9) 0.4737(4) 0.029(3) Uani 1 1 d . U . . .
C61 C 0.1589(7) 0.6525(8) 0.4218(5) 0.031(3) Uani 1 1 d . U . . .
H61 H 0.1588 0.7128 0.4255 0.037 Uiso 1 1 calc R U . . .
C62 C 0.1616(8) 0.6185(8) 0.3639(5) 0.031(3) Uani 1 1 d . U . . .
C63 C 0.1633(8) 0.5283(7) 0.3597(4) 0.030(3) Uani 1 1 d . . . . .
H63 H 0.1658 0.5034 0.3220 0.036 Uiso 1 1 calc R U . . .
C64 C 0.1615(8) 0.4723(10) 0.4102(5) 0.041(3) Uani 1 1 d . . . . .
H64 H 0.1620 0.4121 0.4052 0.049 Uiso 1 1 calc R U . . .
C65 C 0.1586(7) 0.5099(7) 0.4703(5) 0.022(2) Uani 1 1 d . U . . .
N1 N 0.1629(8) 0.6741(8) 0.3170(5) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.6206(5) 0.5596(7) 0.7570(4) 0.037(3) Uani 1 1 d . . . . .
N4 N 0.6912(6) 0.5767(6) 0.7970(4) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.6150(6) 0.7933(7) 0.7867(4) 0.043(3) Uani 1 1 d . . . . .
N11 N 0.1601(6) 1.3421(7) 0.6151(4) 0.034(3) Uani 1 1 d . . . . .
N12 N 0.1587(6) 0.8735(7) 0.6235(4) 0.032(3) Uani 1 1 d . . . . .
O4 O 0.2798(4) 0.7879(6) 0.8607(3) 0.037(2) Uani 1 1 d . . . . .
O5 O 0.1981(5) 0.7455(7) 0.7385(3) 0.045(2) Uani 1 1 d . . . . .
O6 O 0.2883(5) 0.7321(6) 0.6755(3) 0.034(2) Uani 1 1 d . . . . .
O7 O 0.1515(5) 0.6079(6) 0.5833(4) 0.040(2) Uani 1 1 d . . . . .
O8 O 0.1458(6) 0.7291(6) 0.5320(3) 0.038(2) Uani 1 1 d . U . . .
O9 O 0.1527(6) 0.4561(6) 0.5126(4) 0.046(2) Uani 1 1 d . . . . .
O13 O 0.2788(4) 0.5565(6) 0.8252(3) 0.040(2) Uani 1 1 d . . . . .
O14 O 0.2033(5) 0.5232(6) 0.6989(3) 0.038(2) Uani 1 1 d . . . . .
O15 O 0.3030(5) 0.4878(6) 0.6452(3) 0.040(2) Uani 1 1 d . . . . .
O16 O 1.0191(5) 0.6115(7) 0.9054(3) 0.046(2) Uani 1 1 d . . . . .
O17 O 1.1091(4) 0.5961(6) 0.8423(3) 0.040(2) Uani 1 1 d . U . . .
O18 O 1.0232(4) 0.5571(6) 0.7204(3) 0.035(2) Uani 1 1 d . . . . .
O21 O 0.0211(5) 0.4837(6) 0.6114(3) 0.040(2) Uani 1 1 d . . . . .
O22 O 0.0286(5) 0.7245(6) 0.6442(4) 0.044(2) Uani 1 1 d . . . . .
Zn1 Zn 0.15240(8) 0.53879(9) 0.77490(6) 0.0276(3) Uani 1 1 d . . . . .
Zn3 Zn 0.15565(9) 0.74224(9) 0.62598(6) 0.0286(3) Uani 1 1 d . . . . .
Zn4 Zn 0.15737(9) 0.47769(9) 0.59980(5) 0.0282(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C68 C69 1.342(16) . ?
C68 C67 1.428(16) . ?
C68 H68 0.9300 . ?
C67 C72 1.400(16) . ?
C67 C66 1.470(15) . ?
O10 C72 1.253(13) . ?
O10 Zn6 1.921(8) . ?
C72 C71 1.492(14) . ?
C71 C70 1.350(18) . ?
C71 H71 0.9300 . ?
C70 C69 1.393(19) . ?
C70 H70 0.9300 . ?
C69 N2 1.383(13) . ?
N2 N1 1.202(12) 1_556 ?
O3 C34 1.284(11) . ?
O3 Zn2 2.024(7) . ?
C34 C35 1.363(15) . ?
C34 C33 1.419(14) . ?
C35 C36 1.347(16) . ?
C35 H35 0.9300 . ?
C33 C32 1.438(14) . ?
C33 C38 1.450(14) . ?
C38 C37 1.406(14) . ?
C38 H38 0.9300 . ?
C36 C37 1.417(14) . ?
C36 H36 0.9300 . ?
C37 N6 1.388(12) . ?
N6 N5 1.259(11) 1_455 ?
O19 Zn5 2.015(8) . ?
Zn5 O16 2.033(7) 1_455 ?
Zn5 O12 2.060(7) . ?
Zn5 N8 2.088(7) 1_545 ?
Zn5 O11 2.231(9) . ?
Zn5 O17 2.411(7) 1_455 ?
Zn5 C66 2.555(12) . ?
Zn5 C11 2.569(10) 1_455 ?
O12 C66 1.296(17) . ?
O11 C66 1.311(14) . ?
O11 Zn6 2.126(9) . ?
O20 Zn6 2.091(8) . ?
Zn6 O1 2.072(7) . ?
Zn6 N7 2.158(7) . ?
Zn6 O2 2.434(7) . ?
O2 C32 1.288(12) . ?
O2 Zn2 1.947(7) . ?
C32 O1 1.272(13) . ?
N7 C6 1.3900 . ?
N7 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 C3 1.489(9) . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N8 C1 1.3900 . ?
N8 C5 1.3900 . ?
N8 Zn5 2.088(7) 1_565 ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C40 C41 1.27(2) . ?
C40 C39 1.33(2) . ?
C40 H40 0.9300 . ?
C39 N9 1.306(17) . ?
C39 H39 0.9300 . ?
N9 C43 1.274(18) . ?
N9 Zn2 2.115(12) 1_545 ?
C43 C42 1.28(2) . ?
C43 H43 0.9300 . ?
C47 C48 1.38(2) . ?
C47 C46 1.460(19) . ?
C47 H47 0.9300 . ?
C48 N10 1.389(16) . ?
C48 H48 0.9300 . ?
C46 C45 1.369(19) . ?
C46 C41 1.486(16) . ?
N10 C44 1.321(16) . ?
N10 Zn1 2.108(12) . ?
C45 C44 1.34(2) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?
C42 C41 1.458(19) . ?
C42 H42 0.9300 . ?
Zn2 O4 2.004(7) . ?
Zn2 O5 2.013(7) . ?
Zn2 N9 2.115(12) 1_565 ?
C11 O16 1.239(12) . ?
C11 O17 1.266(12) . ?
C11 C12 1.501(13) . ?
C11 Zn5 2.569(10) 1_655 ?
C12 C17 1.362(13) . ?
C12 C13 1.390(13) . ?
C13 C14 1.400(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(15) . ?
C14 N4 1.422(12) . ?
C15 C16 1.337(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.462(14) . ?
C16 H16 0.9300 . ?
C17 O18 1.309(11) . ?
C18 O15 1.222(12) . ?
C18 O14 1.291(11) . ?
C18 C19 1.515(13) . ?
C18 Zn4 2.547(9) . ?
C19 C24 1.385(13) . ?
C19 C20 1.389(13) . ?
C20 O13 1.366(11) . ?
C20 C21 1.475(14) . ?
C21 C22 1.362(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(15) . ?
C23 N3 1.449(13) . ?
C24 H24 0.9300 . ?
C25 O6 1.236(13) . ?
C25 O5 1.282(12) . ?
C25 C27 1.516(15) . ?
C25 Zn3 2.566(11) . ?
C26 O4 1.333(11) . ?
C26 C27 1.415(14) . ?
C26 C31 1.419(14) . ?
C27 C28 1.405(14) . ?
C28 C29 1.393(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(16) . ?
C29 N5 1.420(14) . ?
C30 C31 1.362(15) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C49 N11 1.335(17) . ?
C49 C50 1.35(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.305(18) . ?
C50 H50 0.9300 . ?
C51 C52 1.372(18) . ?
C51 C56 1.467(16) . ?
C52 C53 1.37(2) . ?
C52 H52 0.9300 . ?
C53 N11 1.314(17) . ?
C53 H53 0.9300 . ?
C54 N12 1.291(17) . ?
C54 C55 1.39(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(17) . ?
C55 H55 0.9300 . ?
C56 C57 1.376(17) . ?
C57 C58 1.392(18) . ?
C57 H57 0.9300 . ?
C58 N12 1.363(16) . ?
C58 H58 0.9300 . ?
C59 O8 1.249(14) . ?
C59 O7 1.289(14) . ?
C59 C60 1.471(14) . ?
C59 Zn3 2.522(11) . ?
C60 C61 1.367(16) . ?
C60 C65 1.466(16) . ?
C61 C62 1.396(14) . ?
C61 H61 0.9300 . ?
C62 N1 1.351(15) . ?
C62 C63 1.387(16) . ?
C63 C64 1.418(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.462(15) . ?
C64 H64 0.9300 . ?
C65 O9 1.270(13) . ?
N1 N2 1.202(12) 1_554 ?
N3 N4 1.226(12) . ?
N5 N6 1.259(11) 1_655 ?
N11 Zn4 2.106(11) 1_565 ?
N12 Zn3 2.015(11) . ?
O5 Zn3 2.427(7) . ?
O6 Zn3 2.009(7) . ?
O7 Zn4 2.030(10) . ?
O7 Zn3 2.263(9) . ?
O8 Zn3 2.067(7) . ?
O9 Zn4 1.947(8) . ?
O13 Zn1 1.951(7) . ?
O14 Zn1 2.016(6) . ?
O14 Zn4 2.252(7) . ?
O15 Zn4 2.150(7) . ?
O16 Zn5 2.033(7) 1_655 ?
O17 Zn1 1.967(7) 1_655 ?
O17 Zn5 2.411(7) 1_655 ?
O18 Zn1 2.020(6) 1_655 ?
O21 Zn4 2.087(7) . ?
O22 Zn3 2.026(7) . ?
Zn1 O17 1.967(7) 1_455 ?
Zn1 O18 2.020(7) 1_455 ?
Zn4 N11 2.106(11) 1_545 ?

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
C69 C68 C67 120.4(13) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C72 C67 C68 122.3(10) . . ?
C72 C67 C66 121.2(11) . . ?
C68 C67 C66 116.4(12) . . ?
C72 O10 Zn6 132.7(9) . . ?
O10 C72 C67 127.8(11) . . ?
O10 C72 C71 118.9(12) . . ?
C67 C72 C71 113.2(11) . . ?
C70 C71 C72 123.2(13) . . ?
C70 C71 H71 118.4 . . ?
C72 C71 H71 118.4 . . ?
C71 C70 C69 119.5(11) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C68 C69 N2 115.1(11) . . ?
C68 C69 C70 121.3(12) . . ?
N2 C69 C70 123.6(11) . . ?
N1 N2 C69 118.3(10) 1_556 . ?
C34 O3 Zn2 127.5(6) . . ?
O3 C34 C35 118.9(10) . . ?
O3 C34 C33 122.5(8) . . ?
C35 C34 C33 118.6(9) . . ?
C36 C35 C34 125.6(12) . . ?
C36 C35 H35 117.2 . . ?
C34 C35 H35 117.2 . . ?
C34 C33 C32 128.1(9) . . ?
C34 C33 C38 115.8(9) . . ?
C32 C33 C38 115.5(9) . . ?
C37 C38 C33 123.2(10) . . ?
C37 C38 H38 118.4 . . ?
C33 C38 H38 118.4 . . ?
C35 C36 C37 119.9(10) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N6 C37 C38 114.6(8) . . ?
N6 C37 C36 128.4(9) . . ?
C38 C37 C36 116.0(9) . . ?
N5 N6 C37 113.5(8) 1_455 . ?
O19 Zn5 O16 133.1(3) . 1_455 ?
O19 Zn5 O12 110.7(3) . . ?
O16 Zn5 O12 112.4(3) 1_455 . ?
O19 Zn5 N8 101.6(3) . 1_545 ?
O16 Zn5 N8 96.5(4) 1_455 1_545 ?
O12 Zn5 N8 89.4(3) . 1_545 ?
O19 Zn5 O11 89.6(3) . . ?
O16 Zn5 O11 95.3(3) 1_455 . ?
O12 Zn5 O11 61.1(3) . . ?
N8 Zn5 O11 150.5(3) 1_545 . ?
O19 Zn5 O17 79.4(3) . 1_455 ?
O16 Zn5 O17 57.4(2) 1_455 1_455 ?
O12 Zn5 O17 169.7(3) . 1_455 ?
N8 Zn5 O17 90.7(3) 1_545 1_455 ?
O11 Zn5 O17 118.3(3) . 1_455 ?
O19 Zn5 C66 102.6(3) . . ?
O16 Zn5 C66 105.1(3) 1_455 . ?
O12 Zn5 C66 30.3(4) . . ?
N8 Zn5 C66 119.7(4) 1_545 . ?
O11 Zn5 C66 30.9(4) . . ?
O17 Zn5 C66 147.8(4) 1_455 . ?
O19 Zn5 C11 107.7(3) . 1_455 ?
O16 Zn5 C11 28.3(3) 1_455 1_455 ?
O12 Zn5 C11 140.5(3) . 1_455 ?
N8 Zn5 C11 92.0(3) 1_545 1_455 ?
O11 Zn5 C11 110.6(3) . 1_455 ?
O17 Zn5 C11 29.2(3) 1_455 1_455 ?
C66 Zn5 C11 130.0(4) . 1_455 ?
C66 O12 Zn5 96.5(7) . . ?
C66 O11 Zn6 126.4(9) . . ?
C66 O11 Zn5 88.3(8) . . ?
Zn6 O11 Zn5 144.9(4) . . ?
O12 C66 O11 114.0(10) . . ?
O12 C66 C67 121.9(11) . . ?
O11 C66 C67 124.1(14) . . ?
O12 C66 Zn5 53.3(5) . . ?
O11 C66 Zn5 60.8(6) . . ?
C67 C66 Zn5 174.9(10) . . ?
O10 Zn6 O1 113.8(3) . . ?
O10 Zn6 O20 106.0(4) . . ?
O1 Zn6 O20 140.1(3) . . ?
O10 Zn6 O11 87.2(4) . . ?
O1 Zn6 O11 91.7(3) . . ?
O20 Zn6 O11 87.9(4) . . ?
O10 Zn6 N7 87.6(4) . . ?
O1 Zn6 N7 92.1(4) . . ?
O20 Zn6 N7 91.7(4) . . ?
O11 Zn6 N7 174.5(3) . . ?
O10 Zn6 O2 164.6(3) . . ?
O1 Zn6 O2 57.8(2) . . ?
O20 Zn6 O2 82.9(3) . . ?
O11 Zn6 O2 80.5(3) . . ?
N7 Zn6 O2 104.9(3) . . ?
C32 O2 Zn2 131.2(6) . . ?
C32 O2 Zn6 83.2(6) . . ?
Zn2 O2 Zn6 142.7(3) . . ?
O1 C32 O2 118.7(9) . . ?
O1 C32 C33 121.2(9) . . ?
O2 C32 C33 119.7(9) . . ?
C6 N7 C10 120.0 . . ?
C6 N7 Zn6 118.5(5) . . ?
C10 N7 Zn6 121.3(5) . . ?
N7 C6 C7 120.0 . . ?
N7 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C3 118.8(8) . . ?
C7 C8 C3 121.2(8) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 N7 120.0 . . ?
C9 C10 H10 120.0 . . ?
N7 C10 H10 120.0 . . ?
C32 O1 Zn6 100.2(6) . . ?
C1 N8 C5 120.0 . . ?
C1 N8 Zn5 120.8(4) . 1_565 ?
C5 N8 Zn5 119.2(4) . 1_565 ?
N8 C1 C2 120.0 . . ?
N8 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 118.2(7) . . ?
C2 C3 C8 121.7(7) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N8 120.0 . . ?
C4 C5 H5 120.0 . . ?
N8 C5 H5 120.0 . . ?
C41 C40 C39 126.6(16) . . ?
C41 C40 H40 116.7 . . ?
C39 C40 H40 116.7 . . ?
N9 C39 C40 120.7(14) . . ?
N9 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C43 N9 C39 114.1(13) . . ?
C43 N9 Zn2 120.8(9) . 1_545 ?
C39 N9 Zn2 124.7(9) . 1_545 ?
N9 C43 C42 128.6(15) . . ?
N9 C43 H43 115.7 . . ?
C42 C43 H43 115.7 . . ?
C48 C47 C46 118.4(14) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 N10 121.7(14) . . ?
C47 C48 H48 119.1 . . ?
N10 C48 H48 119.1 . . ?
C45 C46 C47 115.3(13) . . ?
C45 C46 C41 123.6(13) . . ?
C47 C46 C41 120.9(12) . . ?
C44 N10 C48 117.9(14) . . ?
C44 N10 Zn1 120.7(10) . . ?
C48 N10 Zn1 121.0(9) . . ?
C44 C45 C46 122.9(14) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
N10 C44 C45 123.0(15) . . ?
N10 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C43 C42 C41 117.3(17) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C40 C41 C42 111.3(16) . . ?
C40 C41 C46 126.6(13) . . ?
C42 C41 C46 121.5(13) . . ?
O2 Zn2 O4 88.1(3) . . ?
O2 Zn2 O5 156.7(4) . . ?
O4 Zn2 O5 87.2(3) . . ?
O2 Zn2 O3 89.8(3) . . ?
O4 Zn2 O3 162.8(4) . . ?
O5 Zn2 O3 88.0(3) . . ?
O2 Zn2 N9 93.9(4) . 1_565 ?
O4 Zn2 N9 100.4(4) . 1_565 ?
O5 Zn2 N9 109.3(4) . 1_565 ?
O3 Zn2 N9 96.8(3) . 1_565 ?
O16 C11 O17 119.0(9) . . ?
O16 C11 C12 120.1(9) . . ?
O17 C11 C12 120.8(9) . . ?
O16 C11 Zn5 51.0(5) . 1_655 ?
O17 C11 Zn5 68.4(5) . 1_655 ?
C12 C11 Zn5 166.7(8) . 1_655 ?
C17 C12 C13 119.8(9) . . ?
C17 C12 C11 123.8(8) . . ?
C13 C12 C11 116.4(9) . . ?
C12 C13 C14 123.4(9) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 115.8(9) . . ?
C15 C14 N4 127.9(10) . . ?
C13 C14 N4 115.9(9) . . ?
C16 C15 C14 123.0(10) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 120.7(10) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
O18 C17 C12 126.2(9) . . ?
O18 C17 C16 116.8(8) . . ?
C12 C17 C16 117.0(8) . . ?
O15 C18 O14 119.4(9) . . ?
O15 C18 C19 119.6(8) . . ?
O14 C18 C19 121.0(9) . . ?
O15 C18 Zn4 57.3(5) . . ?
O14 C18 Zn4 62.1(5) . . ?
C19 C18 Zn4 176.3(7) . . ?
C24 C19 C20 121.1(9) . . ?
C24 C19 C18 115.3(9) . . ?
C20 C19 C18 123.4(8) . . ?
O13 C20 C19 125.5(9) . . ?
O13 C20 C21 117.4(9) . . ?
C19 C20 C21 117.0(8) . . ?
C22 C21 C20 119.6(10) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.1(10) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.6(10) . . ?
C24 C23 N3 115.4(9) . . ?
C22 C23 N3 122.8(9) . . ?
C23 C24 C19 119.9(10) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
O6 C25 O5 117.7(9) . . ?
O6 C25 C27 121.1(9) . . ?
O5 C25 C27 121.2(9) . . ?
O6 C25 Zn3 50.0(5) . . ?
O5 C25 Zn3 69.2(5) . . ?
C27 C25 Zn3 164.3(8) . . ?
O4 C26 C27 124.3(9) . . ?
O4 C26 C31 119.0(9) . . ?
C27 C26 C31 116.5(8) . . ?
C28 C27 C26 122.3(9) . . ?
C28 C27 C25 114.7(9) . . ?
C26 C27 C25 123.0(9) . . ?
C29 C28 C27 118.0(10) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 121.0(10) . . ?
C28 C29 N5 116.2(10) . . ?
C30 C29 N5 122.5(10) . . ?
C31 C30 C29 119.9(10) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 122.1(10) . . ?
C30 C31 H31 118.9 . . ?
C26 C31 H31 118.9 . . ?
N11 C49 C50 124.9(13) . . ?
N11 C49 H49 117.6 . . ?
C50 C49 H49 117.6 . . ?
C51 C50 C49 122.5(14) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C52 114.5(13) . . ?
C50 C51 C56 125.6(12) . . ?
C52 C51 C56 119.8(11) . . ?
C53 C52 C51 121.0(14) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
N11 C53 C52 124.1(15) . . ?
N11 C53 H53 118.0 . . ?
C52 C53 H53 118.0 . . ?
N12 C54 C55 127.3(13) . . ?
N12 C54 H54 116.3 . . ?
C55 C54 H54 116.3 . . ?
C56 C55 C54 122.0(13) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C57 C56 C55 111.6(12) . . ?
C57 C56 C51 123.8(10) . . ?
C55 C56 C51 123.7(11) . . ?
C56 C57 C58 121.8(12) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
N12 C58 C57 125.7(12) . . ?
N12 C58 H58 117.1 . . ?
C57 C58 H58 117.1 . . ?
O8 C59 O7 117.7(10) . . ?
O8 C59 C60 117.2(10) . . ?
O7 C59 C60 125.1(12) . . ?
O8 C59 Zn3 54.6(5) . . ?
O7 C59 Zn3 63.5(6) . . ?
C60 C59 Zn3 171.0(9) . . ?
C61 C60 C65 118.7(9) . . ?
C61 C60 C59 121.6(12) . . ?
C65 C60 C59 119.8(10) . . ?
C60 C61 C62 126.1(11) . . ?
C60 C61 H61 117.0 . . ?
C62 C61 H61 117.0 . . ?
N1 C62 C63 125.1(9) . . ?
N1 C62 C61 118.8(11) . . ?
C63 C62 C61 116.1(10) . . ?
C62 C63 C64 123.2(10) . . ?
C62 C63 H63 118.4 . . ?
C64 C63 H63 118.4 . . ?
C63 C64 C65 119.4(12) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
O9 C65 C64 116.1(10) . . ?
O9 C65 C60 127.2(9) . . ?
C64 C65 C60 116.6(10) . . ?
N2 N1 C62 121.2(11) 1_554 . ?
N4 N3 C23 115.8(8) . . ?
N3 N4 C14 111.4(9) . . ?
N6 N5 C29 116.8(9) 1_655 . ?
C53 N11 C49 112.8(13) . . ?
C53 N11 Zn4 119.2(10) . 1_565 ?
C49 N11 Zn4 127.8(9) . 1_565 ?
C54 N12 C58 110.9(12) . . ?
C54 N12 Zn3 125.4(9) . . ?
C58 N12 Zn3 123.7(8) . . ?
C26 O4 Zn2 123.6(6) . . ?
C25 O5 Zn2 127.3(7) . . ?
C25 O5 Zn3 81.2(6) . . ?
Zn2 O5 Zn3 136.2(4) . . ?
C25 O6 Zn3 101.8(6) . . ?
C59 O7 Zn4 128.2(8) . . ?
C59 O7 Zn3 85.9(7) . . ?
Zn4 O7 Zn3 145.6(4) . . ?
C59 O8 Zn3 95.9(7) . . ?
C65 O9 Zn4 129.2(7) . . ?
C20 O13 Zn1 128.3(6) . . ?
C18 O14 Zn1 130.1(6) . . ?
C18 O14 Zn4 87.5(5) . . ?
Zn1 O14 Zn4 140.2(3) . . ?
C18 O15 Zn4 94.1(6) . . ?
C11 O16 Zn5 100.7(6) . 1_655 ?
C11 O17 Zn1 129.7(7) . 1_655 ?
C11 O17 Zn5 82.3(5) . 1_655 ?
Zn1 O17 Zn5 137.2(4) 1_655 1_655 ?
C17 O18 Zn1 124.7(6) . 1_655 ?
O13 Zn1 O17 86.6(3) . 1_455 ?
O13 Zn1 O14 90.1(3) . . ?
O17 Zn1 O14 160.2(4) 1_455 . ?
O13 Zn1 O18 163.9(4) . 1_455 ?
O17 Zn1 O18 87.9(3) 1_455 1_455 ?
O14 Zn1 O18 90.0(3) . 1_455 ?
O13 Zn1 N10 97.7(4) . . ?
O17 Zn1 N10 106.9(4) 1_455 . ?
O14 Zn1 N10 92.8(4) . . ?
O18 Zn1 N10 98.4(4) 1_455 . ?
O6 Zn3 N12 93.9(4) . . ?
O6 Zn3 O22 134.9(3) . . ?
N12 Zn3 O22 99.6(4) . . ?
O6 Zn3 O8 111.8(3) . . ?
N12 Zn3 O8 93.8(3) . . ?
O22 Zn3 O8 109.9(3) . . ?
O6 Zn3 O7 94.9(3) . . ?
N12 Zn3 O7 153.8(3) . . ?
O22 Zn3 O7 91.5(3) . . ?
O8 Zn3 O7 60.0(3) . . ?
O6 Zn3 O5 57.2(3) . . ?
N12 Zn3 O5 90.3(3) . . ?
O22 Zn3 O5 79.8(3) . . ?
O8 Zn3 O5 168.6(3) . . ?
O7 Zn3 O5 115.1(3) . . ?
O6 Zn3 C59 103.3(3) . . ?
N12 Zn3 C59 123.1(4) . . ?
O22 Zn3 C59 104.6(3) . . ?
O8 Zn3 C59 29.5(3) . . ?
O7 Zn3 C59 30.6(3) . . ?
O5 Zn3 C59 144.0(4) . . ?
O6 Zn3 C25 28.1(3) . . ?
N12 Zn3 C25 88.4(4) . . ?
O22 Zn3 C25 109.2(3) . . ?
O8 Zn3 C25 139.8(3) . . ?
O7 Zn3 C25 110.3(3) . . ?
O5 Zn3 C25 29.6(3) . . ?
C59 Zn3 C25 128.3(4) . . ?
O9 Zn4 O7 89.9(3) . . ?
O9 Zn4 O21 108.7(3) . . ?
O7 Zn4 O21 88.7(3) . . ?
O9 Zn4 N11 89.2(4) . 1_545 ?
O7 Zn4 N11 178.4(4) . 1_545 ?
O21 Zn4 N11 90.3(3) . 1_545 ?
O9 Zn4 O15 105.9(3) . . ?
O7 Zn4 O15 90.5(3) . . ?
O21 Zn4 O15 145.3(3) . . ?
N11 Zn4 O15 91.0(4) 1_545 . ?
O9 Zn4 O14 162.5(3) . . ?
O7 Zn4 O14 82.0(3) . . ?
O21 Zn4 O14 86.6(3) . . ?
N11 Zn4 O14 99.2(4) 1_545 . ?
O15 Zn4 O14 59.0(3) . . ?
O9 Zn4 C18 133.9(4) . . ?
O7 Zn4 C18 85.6(3) . . ?
O21 Zn4 C18 116.9(3) . . ?
N11 Zn4 C18 95.9(4) 1_545 . ?
O15 Zn4 C18 28.6(3) . . ?
O14 Zn4 C18 30.4(3) . . ?

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
C69 C68 C67 C72 -0.5(17) . . . . ?
C69 C68 C67 C66 -177.1(10) . . . . ?
Zn6 O10 C72 C67 9.3(18) . . . . ?
Zn6 O10 C72 C71 -168.5(8) . . . . ?
C68 C67 C72 O10 -178.8(11) . . . . ?
C66 C67 C72 O10 -2.4(17) . . . . ?
C68 C67 C72 C71 -0.9(15) . . . . ?
C66 C67 C72 C71 175.5(9) . . . . ?
O10 C72 C71 C70 -178.5(12) . . . . ?
C67 C72 C71 C70 3.5(16) . . . . ?
C72 C71 C70 C69 -4.4(19) . . . . ?
C67 C68 C69 N2 -180.0(10) . . . . ?
C67 C68 C69 C70 -0.3(18) . . . . ?
C71 C70 C69 C68 2.8(19) . . . . ?
C71 C70 C69 N2 -177.6(11) . . . . ?
C68 C69 N2 N1 179.3(11) . . . 1_556 ?
C70 C69 N2 N1 -0.3(18) . . . 1_556 ?
Zn2 O3 C34 C35 176.3(8) . . . . ?
Zn2 O3 C34 C33 -0.2(16) . . . . ?
O3 C34 C35 C36 -179.4(13) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
O3 C34 C33 C32 -5.7(19) . . . . ?
C35 C34 C33 C32 177.7(12) . . . . ?
O3 C34 C33 C38 -176.5(10) . . . . ?
C35 C34 C33 C38 6.9(16) . . . . ?
C34 C33 C38 C37 -10.9(17) . . . . ?
C32 C33 C38 C37 177.1(11) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C33 C38 C37 N6 179.5(11) . . . . ?
C33 C38 C37 C36 9.8(19) . . . . ?
C35 C36 C37 N6 -172.9(13) . . . . ?
C35 C36 C37 C38 -4.8(19) . . . . ?
C38 C37 N6 N5 -171.1(11) . . . 1_455 ?
C36 C37 N6 N5 -2.9(19) . . . 1_455 ?
Zn5 O12 C66 O11 -3.1(10) . . . . ?
Zn5 O12 C66 C67 177.8(8) . . . . ?
Zn6 O11 C66 O12 178.0(7) . . . . ?
Zn5 O11 C66 O12 2.9(9) . . . . ?
Zn6 O11 C66 C67 -2.9(14) . . . . ?
Zn5 O11 C66 C67 -178.1(9) . . . . ?
Zn6 O11 C66 Zn5 175.1(8) . . . . ?
C72 C67 C66 O12 178.6(11) . . . . ?
C68 C67 C66 O12 -4.8(15) . . . . ?
C72 C67 C66 O11 -0.4(16) . . . . ?
C68 C67 C66 O11 176.2(10) . . . . ?
Zn2 O2 C32 O1 -162.1(8) . . . . ?
Zn6 O2 C32 O1 1.8(10) . . . . ?
Zn2 O2 C32 C33 11.1(17) . . . . ?
Zn6 O2 C32 C33 175.1(11) . . . . ?
C34 C33 C32 O1 173.5(11) . . . . ?
C38 C33 C32 O1 -15.7(17) . . . . ?
C34 C33 C32 O2 0.4(19) . . . . ?
C38 C33 C32 O2 171.2(10) . . . . ?
C10 N7 C6 C7 0.0 . . . . ?
Zn6 N7 C6 C7 175.4(6) . . . . ?
N7 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C3 -177.3(9) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C3 C8 C9 C10 177.4(9) . . . . ?
C8 C9 C10 N7 0.0 . . . . ?
C6 N7 C10 C9 0.0 . . . . ?
Zn6 N7 C10 C9 -175.3(6) . . . . ?
O2 C32 O1 Zn6 -2.2(12) . . . . ?
C33 C32 O1 Zn6 -175.3(9) . . . . ?
C5 N8 C1 C2 0.0 . . . . ?
Zn5 N8 C1 C2 177.0(5) 1_565 . . . ?
N8 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 -176.3(8) . . . . ?
C9 C8 C3 C4 31.1(10) . . . . ?
C7 C8 C3 C4 -151.6(6) . . . . ?
C9 C8 C3 C2 -152.6(6) . . . . ?
C7 C8 C3 C2 24.7(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C8 C3 C4 C5 176.4(8) . . . . ?
C3 C4 C5 N8 0.0 . . . . ?
C1 N8 C5 C4 0.0 . . . . ?
Zn5 N8 C5 C4 -177.1(5) 1_565 . . . ?
C41 C40 C39 N9 -15(3) . . . . ?
C40 C39 N9 C43 9(3) . . . . ?
C40 C39 N9 Zn2 -164.5(15) . . . 1_545 ?
C39 N9 C43 C42 0(3) . . . . ?
Zn2 N9 C43 C42 173.7(18) 1_545 . . . ?
C46 C47 C48 N10 -4(2) . . . . ?
C48 C47 C46 C45 9(2) . . . . ?
C48 C47 C46 C41 -175.7(13) . . . . ?
C47 C48 N10 C44 -3(2) . . . . ?
C47 C48 N10 Zn1 170.0(13) . . . . ?
C47 C46 C45 C44 -7(2) . . . . ?
C41 C46 C45 C44 177.5(14) . . . . ?
C48 N10 C44 C45 5(2) . . . . ?
Zn1 N10 C44 C45 -167.8(14) . . . . ?
C46 C45 C44 N10 0(3) . . . . ?
N9 C43 C42 C41 -4(3) . . . . ?
C39 C40 C41 C42 11(3) . . . . ?
C39 C40 C41 C46 -177.7(17) . . . . ?
C43 C42 C41 C40 -1(3) . . . . ?
C43 C42 C41 C46 -173.5(16) . . . . ?
C45 C46 C41 C40 -9(2) . . . . ?
C47 C46 C41 C40 175.9(19) . . . . ?
C45 C46 C41 C42 161.9(17) . . . . ?
C47 C46 C41 C42 -13.2(18) . . . . ?
O16 C11 C12 C17 -174.9(12) . . . . ?
O17 C11 C12 C17 1.3(18) . . . . ?
Zn5 C11 C12 C17 -130(3) 1_655 . . . ?
O16 C11 C12 C13 1.5(17) . . . . ?
O17 C11 C12 C13 177.7(11) . . . . ?
Zn5 C11 C12 C13 47(4) 1_655 . . . ?
C17 C12 C13 C14 -2.3(17) . . . . ?
C11 C12 C13 C14 -178.9(11) . . . . ?
C12 C13 C14 C15 4.8(18) . . . . ?
C12 C13 C14 N4 178.8(10) . . . . ?
C13 C14 C15 C16 -6(2) . . . . ?
N4 C14 C15 C16 -179.0(13) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C13 C12 C17 O18 -176.7(11) . . . . ?
C11 C12 C17 O18 -0.4(19) . . . . ?
C13 C12 C17 C16 0.5(16) . . . . ?
C11 C12 C17 C16 176.8(11) . . . . ?
C15 C16 C17 O18 175.9(13) . . . . ?
C15 C16 C17 C12 -2(2) . . . . ?
O15 C18 C19 C24 6.6(16) . . . . ?
O14 C18 C19 C24 -172.0(11) . . . . ?
O15 C18 C19 C20 -168.3(11) . . . . ?
O14 C18 C19 C20 13.1(17) . . . . ?
C24 C19 C20 O13 -179.7(12) . . . . ?
C18 C19 C20 O13 -5.1(19) . . . . ?
C24 C19 C20 C21 4.0(18) . . . . ?
C18 C19 C20 C21 178.7(11) . . . . ?
O13 C20 C21 C22 -179.8(13) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 5(2) . . . . ?
C21 C22 C23 C24 -8(2) . . . . ?
C21 C22 C23 N3 177.7(13) . . . . ?
C22 C23 C24 C19 9(2) . . . . ?
N3 C23 C24 C19 -176.5(11) . . . . ?
C20 C19 C24 C23 -7(2) . . . . ?
C18 C19 C24 C23 177.9(11) . . . . ?
O4 C26 C27 C28 -176.2(12) . . . . ?
C31 C26 C27 C28 -1.3(19) . . . . ?
O4 C26 C27 C25 4(2) . . . . ?
C31 C26 C27 C25 179.3(12) . . . . ?
O6 C25 C27 C28 -0.6(18) . . . . ?
O5 C25 C27 C28 179.8(12) . . . . ?
Zn3 C25 C27 C28 -52(3) . . . . ?
O6 C25 C27 C26 178.8(12) . . . . ?
O5 C25 C27 C26 -0.8(19) . . . . ?
Zn3 C25 C27 C26 127(3) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C25 C27 C28 C29 177.2(11) . . . . ?
C27 C28 C29 C30 5(2) . . . . ?
C27 C28 C29 N5 178.7(11) . . . . ?
C28 C29 C30 C31 -5(2) . . . . ?
N5 C29 C30 C31 -177.7(14) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?
O4 C26 C31 C30 177.2(14) . . . . ?
C27 C26 C31 C30 2(2) . . . . ?
N11 C49 C50 C51 -4(3) . . . . ?
C49 C50 C51 C52 0(3) . . . . ?
C49 C50 C51 C56 179.3(16) . . . . ?
C50 C51 C52 C53 2(3) . . . . ?
C56 C51 C52 C53 -177.1(18) . . . . ?
C51 C52 C53 N11 -1(3) . . . . ?
N12 C54 C55 C56 -9(3) . . . . ?
C54 C55 C56 C57 10(2) . . . . ?
C54 C55 C56 C51 179.4(16) . . . . ?
C50 C51 C56 C57 158.2(16) . . . . ?
C52 C51 C56 C57 -23(2) . . . . ?
C50 C51 C56 C55 -10(2) . . . . ?
C52 C51 C56 C55 168.5(17) . . . . ?
C55 C56 C57 C58 -6(2) . . . . ?
C51 C56 C57 C58 -175.6(14) . . . . ?
C56 C57 C58 N12 1(3) . . . . ?
O8 C59 C60 C61 4.7(16) . . . . ?
O7 C59 C60 C61 -179.0(11) . . . . ?
O8 C59 C60 C65 -176.2(10) . . . . ?
O7 C59 C60 C65 0.1(17) . . . . ?
C65 C60 C61 C62 1.4(18) . . . . ?
C59 C60 C61 C62 -179.5(11) . . . . ?
C60 C61 C62 N1 179.3(11) . . . . ?
C60 C61 C62 C63 -1.1(18) . . . . ?
N1 C62 C63 C64 -179.7(11) . . . . ?
C61 C62 C63 C64 0.7(18) . . . . ?
C62 C63 C64 C65 -0.7(17) . . . . ?
C63 C64 C65 O9 176.8(10) . . . . ?
C63 C64 C65 C60 1.0(15) . . . . ?
C61 C60 C65 O9 -176.6(11) . . . . ?
C59 C60 C65 O9 4.3(17) . . . . ?
C61 C60 C65 C64 -1.3(15) . . . . ?
C59 C60 C65 C64 179.6(9) . . . . ?
C63 C62 N1 N2 1.8(19) . . . 1_554 ?
C61 C62 N1 N2 -178.6(11) . . . 1_554 ?
C24 C23 N3 N4 -177.1(12) . . . . ?
C22 C23 N3 N4 -2.9(18) . . . . ?
C23 N3 N4 C14 178.5(9) . . . . ?
C15 C14 N4 N3 -3.6(18) . . . . ?
C13 C14 N4 N3 -176.8(10) . . . . ?
C28 C29 N5 N6 -176.3(11) . . . 1_655 ?
C30 C29 N5 N6 -3(2) . . . 1_655 ?
C52 C53 N11 C49 -3(3) . . . . ?
C52 C53 N11 Zn4 172.8(17) . . . 1_565 ?
C50 C49 N11 C53 5(2) . . . . ?
C50 C49 N11 Zn4 -169.8(14) . . . 1_565 ?
C55 C54 N12 C58 3(3) . . . . ?
C55 C54 N12 Zn3 -176.3(15) . . . . ?
C57 C58 N12 C54 1(2) . . . . ?
C57 C58 N12 Zn3 -179.5(12) . . . . ?
C27 C26 O4 Zn2 -29.7(17) . . . . ?
C31 C26 O4 Zn2 155.6(9) . . . . ?
O6 C25 O5 Zn2 -155.8(9) . . . . ?
C27 C25 O5 Zn2 23.7(17) . . . . ?
Zn3 C25 O5 Zn2 -143.1(9) . . . . ?
O6 C25 O5 Zn3 -12.7(11) . . . . ?
C27 C25 O5 Zn3 166.9(11) . . . . ?
O5 C25 O6 Zn3 15.6(13) . . . . ?
C27 C25 O6 Zn3 -164.0(10) . . . . ?
O8 C59 O7 Zn4 178.0(8) . . . . ?
C60 C59 O7 Zn4 1.8(16) . . . . ?
Zn3 C59 O7 Zn4 -174.9(8) . . . . ?
O8 C59 O7 Zn3 -7.1(10) . . . . ?
C60 C59 O7 Zn3 176.7(10) . . . . ?
O7 C59 O8 Zn3 7.8(11) . . . . ?
C60 C59 O8 Zn3 -175.7(8) . . . . ?
C64 C65 O9 Zn4 174.4(8) . . . . ?
C60 C65 O9 Zn4 -10.3(17) . . . . ?
C19 C20 O13 Zn1 0.6(18) . . . . ?
C21 C20 O13 Zn1 176.8(9) . . . . ?
O15 C18 O14 Zn1 164.9(8) . . . . ?
C19 C18 O14 Zn1 -16.5(16) . . . . ?
Zn4 C18 O14 Zn1 165.8(10) . . . . ?
O15 C18 O14 Zn4 -0.9(11) . . . . ?
C19 C18 O14 Zn4 177.7(9) . . . . ?
O14 C18 O15 Zn4 1.0(11) . . . . ?
C19 C18 O15 Zn4 -177.6(9) . . . . ?
O17 C11 O16 Zn5 -8.4(14) . . . 1_655 ?
C12 C11 O16 Zn5 167.9(9) . . . 1_655 ?
O16 C11 O17 Zn1 155.1(10) . . . 1_655 ?
C12 C11 O17 Zn1 -21.1(17) . . . 1_655 ?
Zn5 C11 O17 Zn1 148.2(10) 1_655 . . 1_655 ?
O16 C11 O17 Zn5 7.0(12) . . . 1_655 ?
C12 C11 O17 Zn5 -169.3(11) . . . 1_655 ?
C12 C17 O18 Zn1 17.6(17) . . . 1_655 ?
C16 C17 O18 Zn1 -159.6(9) . . . 1_655 ?

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
C54 H54 O6 0.93 2.53 3.079(17) 117.7 .
C49 H49 O15 0.93 2.62 3.160(18) 117.6 1_565
C42 H42 N2 0.93 2.67 3.58(2) 165.2 2_547
C44 H44 O13 0.93 2.58 3.148(19) 119.5 .
C43 H43 O3 0.93 2.56 3.181(16) 124.3 1_545
C5 H5 O16 0.93 2.55 3.120(13) 120.0 1_465
C10 H10 O1 0.93 2.60 3.135(13) 117.4 .
C10 H10 O1 0.93 2.60 3.135(13) 117.4 .
C5 H5 O16 0.93 2.55 3.120(13) 120.0 1_465
C43 H43 O3 0.93 2.56 3.181(16) 124.3 1_545
C44 H44 O13 0.93 2.58 3.148(19) 119.5 .
C42 H42 N2 0.93 2.67 3.58(2) 165.2 2_547
C49 H49 O15 0.93 2.62 3.160(18) 117.6 1_565
C54 H54 O6 0.93 2.53 3.079(17) 117.7 .

_refine_diff_density_max         0.866
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.168


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.118 0.503 1863 1025 ' '
_platon_squeeze_details          
;
  As the solvent molecules is highly disordered, then they could not 
be exactly determined by single crystal x-ray diffraction. Thus, they 
are treated by Platon Squeeze program. Based on TG and EA analysis, the
squeezed solvent molecules are four DMF molecules.  
 
;

