# 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. 
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data_TANA_3_2017
_database_code_depnum_ccdc_archive 'CCDC 1832085'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H30 N O12 Zn2, C4 H9 N O, 0.5(C2 H6 O), O0.50'
_chemical_formula_sum            'C47 H42 N2 O14 Zn2'
_chemical_formula_weight         989.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.2719(2)
_cell_length_b                   16.6231(3)
_cell_length_c                   19.0321(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.9820(10)
_cell_angle_gamma                90
_cell_volume                     3209.90(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10606
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      68.36

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_T_max  0.8330
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55842
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         68.361
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11706
_reflns_number_gt                10606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1374P)²+0.1428P] 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_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
 Three N,N-dimethylacetate molecules were refined in isotropic mode 
 with geometric restrains; two of them with 0.5 occupanncy .
;
_refine_ls_abs_structure_Flack   -0.03(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         11706
_refine_ls_number_parameters     589
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1725
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26694(7) 0.79654(4) 0.49275(4) 0.0432(2) Uani 1 1 d . . . . .
Zn2 Zn 0.03226(6) 0.70515(4) 0.37506(3) 0.0375(2) Uani 1 1 d . . . . .
O1 O 0.1750(6) 0.7068(3) 0.5383(3) 0.0673(13) Uani 1 1 d . . . . .
O2 O 0.0583(5) 0.6322(3) 0.4556(3) 0.0631(12) Uani 1 1 d . . . . .
O3 O 0.0461(6) 0.8223(3) 0.3722(3) 0.0649(13) Uani 1 1 d . . . . .
O4 O 0.1121(6) 0.8709(3) 0.4801(3) 0.0697(14) Uani 1 1 d . . . . .
O5 O 0.1880(4) 0.6828(3) 0.3286(2) 0.0516(10) Uani 1 1 d . . . . .
O6 O 0.3324(4) 0.7308(3) 0.4191(2) 0.0575(12) Uani 1 1 d . . . . .
O7 O -0.1260(4) 0.6722(4) 0.3090(2) 0.0594(12) Uani 1 1 d . . . . .
O8 O -0.1937(5) 0.7286(5) 0.4007(3) 0.087(2) Uani 1 1 d . . . . .
O9 O 0.3866(9) 0.7987(8) 0.5865(5) 0.131(3) Uani 1 1 d . . . . .
O10 O 0.3748(11) 0.8909(5) 0.4612(5) 0.135(4) Uani 1 1 d D . . . .
O11 O 0.2037(10) 0.6796(5) 0.9090(4) 0.121(3) Uani 1 1 d D . . . .
O12 O 0.5255(10) 0.6725(6) -0.0402(3) 0.113(3) Uani 1 1 d D . . . .
O14 O 0.827(5) 0.959(3) 0.655(3) 0.24(2) Uiso 0.5 1 d D . P . .
O15 O -0.120(5) 0.800(3) 0.146(2) 0.25(2) Uiso 0.5 1 d D . P . .
O17 O 0.121(15) 0.063(9) 0.283(8) 0.33(6) Uiso 0.25 1 d . . P . .
N1 N 0.520(2) 0.9899(12) 0.4686(11) 0.181(7) Uiso 1 1 d D . . . .
N2 N 0.743(3) 0.845(3) 0.599(2) 0.194(15) Uiso 0.5 1 d D . P . .
N3 N 0.028(5) 0.712(3) 0.113(3) 0.23(2) Uiso 0.5 1 d D . P . .
C1 C 0.1142(6) 0.6448(4) 0.5172(3) 0.0495(13) Uani 1 1 d . . . . .
C2 C 0.1078(7) 0.5796(4) 0.5702(3) 0.0490(13) Uani 1 1 d . . . . .
C3 C 0.0357(7) 0.5098(4) 0.5505(3) 0.0518(14) Uani 1 1 d . . . . .
H3 H -0.0098 0.5043 0.5045 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0321(7) 0.4489(4) 0.5995(3) 0.0510(13) Uani 1 1 d . . . . .
C5 C -0.0474(6) 0.3760(4) 0.5796(3) 0.0514(13) Uani 1 1 d . . . . .
C6 C 0.1024(8) 0.4568(4) 0.6686(3) 0.0554(15) Uani 1 1 d . . . . .
H6 H 0.1029 0.4146 0.7007 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1706(8) 0.5264(4) 0.6895(4) 0.0578(15) Uani 1 1 d . . . . .
C8 C 0.1724(8) 0.5877(4) 0.6404(4) 0.0568(15) Uani 1 1 d . . . . .
H8 H 0.2172 0.6352 0.6543 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2338(9) 0.5379(5) 0.7651(4) 0.0624(17) Uani 1 1 d . . . . .
C10 C 0.1959(11) 0.6030(6) 0.8008(5) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.1366 0.6396 0.7767 0.097 Uiso 1 1 calc R U . . .
C11 C 0.2444(11) 0.6158(6) 0.8732(4) 0.082(2) Uani 1 1 d . . . . .
C12 C 0.3332(9) 0.5633(6) 0.9100(4) 0.0681(19) Uani 1 1 d . . . . .
C13 C 0.3761(8) 0.4963(5) 0.8739(4) 0.0647(17) Uani 1 1 d . . . . .
C14 C 0.4717(10) 0.4427(6) 0.9079(5) 0.078(2) Uani 1 1 d . . . . .
H14 H 0.5036 0.4500 0.9560 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5188(12) 0.3811(8) 0.8734(5) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.5839 0.3479 0.8974 0.113 Uiso 1 1 calc R U . . .
C16 C 0.4700(12) 0.3665(6) 0.8008(5) 0.088(3) Uani 1 1 d . . . . .
H16 H 0.5006 0.3230 0.7774 0.106 Uiso 1 1 calc R U . . .
C17 C 0.3785(10) 0.4166(6) 0.7662(4) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.3481 0.4075 0.7182 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3265(7) 0.4834(5) 0.8005(4) 0.0586(16) Uani 1 1 d . . . . .
C19A C 0.164(4) 0.7486(18) 0.8719(18) 0.016(14) Uiso 0.09(3) 1 d D . P A 1
H19A H 0.1037 0.7373 0.8284 0.020 Uiso 0.09(3) 1 calc R U P A 1
H19B H 0.2374 0.7802 0.8613 0.020 Uiso 0.09(3) 1 calc R U P A 1
C19B C 0.107(3) 0.7334(17) 0.8803(16) 0.092(8) Uiso 0.41(3) 1 d D . P A 2
H19C H 0.1245 0.7525 0.8345 0.111 Uiso 0.41(3) 1 calc R U P A 2
H19D H 0.1061 0.7794 0.9115 0.111 Uiso 0.41(3) 1 calc R U P A 2
C20A C 0.093(14) 0.789(10) 0.928(7) 0.11(5) Uiso 0.09(3) 1 d D . P A 1
H20A H 0.1327 0.8404 0.9406 0.170 Uiso 0.09(3) 1 calc R U P A 1
H20B H 0.1015 0.7556 0.9699 0.170 Uiso 0.09(3) 1 calc R U P A 1
H20C H 0.0017 0.7960 0.9095 0.170 Uiso 0.09(3) 1 calc R U P A 1
C20B C -0.026(6) 0.692(5) 0.871(4) 0.23(4) Uiso 0.41(3) 1 d D . P A 2
H20D H -0.0632 0.6906 0.8218 0.349 Uiso 0.41(3) 1 calc R U P A 2
H20E H -0.0837 0.7200 0.8975 0.349 Uiso 0.41(3) 1 calc R U P A 2
H20F H -0.0145 0.6374 0.8887 0.349 Uiso 0.41(3) 1 calc R U P A 2
C21 C 0.3772(8) 0.5756(5) -0.0119(4) 0.0626(17) Uani 1 1 d . . . . .
C22 C 0.4722(9) 0.6322(6) 0.0102(4) 0.071(2) Uani 1 1 d . . . . .
C23 C 0.5074(8) 0.6487(6) 0.0835(4) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.5704 0.6880 0.0979 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4521(6) 0.6089(5) 0.1334(3) 0.0549(15) Uani 1 1 d . . . . .
C25 C 0.3611(7) 0.5448(5) 0.1130(4) 0.0614(17) Uani 1 1 d . . . . .
C26 C 0.3096(11) 0.4941(7) 0.1619(5) 0.087(3) Uani 1 1 d . . . . .
H26 H 0.3393 0.5003 0.2104 0.104 Uiso 1 1 calc R U . . .
C27 C 0.2181(19) 0.4371(10) 0.1400(7) 0.141(7) Uani 1 1 d . . . . .
H27 H 0.1836 0.4056 0.1731 0.169 Uiso 1 1 calc R U . . .
C28 C 0.1759(17) 0.4259(10) 0.0669(7) 0.137(6) Uani 1 1 d . . . . .
H28 H 0.1125 0.3872 0.0514 0.164 Uiso 1 1 calc R U . . .
C29 C 0.2261(12) 0.4703(9) 0.0200(6) 0.105(4) Uani 1 1 d . . . . .
H29 H 0.1975 0.4609 -0.0282 0.126 Uiso 1 1 calc R U . . .
C30 C 0.3207(8) 0.5310(6) 0.0392(4) 0.0674(19) Uani 1 1 d . . . . .
C31A C 0.639(3) 0.715(2) -0.0233(18) 0.071(13) Uiso 0.23(4) 1 d D . P B 1
H31A H 0.7111 0.6791 -0.0074 0.086 Uiso 0.23(4) 1 calc R U P B 1
H31B H 0.6299 0.7521 0.0154 0.086 Uiso 0.23(4) 1 calc R U P B 1
C31B C 0.571(4) 0.7485(16) -0.0325(19) 0.074(12) Uiso 0.27(4) 1 d D . P B 2
H31C H 0.6166 0.7567 0.0156 0.089 Uiso 0.27(4) 1 calc R U P B 2
H31D H 0.4985 0.7863 -0.0413 0.089 Uiso 0.27(4) 1 calc R U P B 2
C32 C 0.667(8) 0.762(4) -0.087(3) 0.54(8) Uani 0.5 1 d D U P . .
H32A H 0.7092 0.7277 -0.1167 0.815 Uiso 0.5 1 calc R U P B 1
H32B H 0.7250 0.8063 -0.0707 0.815 Uiso 0.5 1 calc R U P B 1
H32C H 0.5866 0.7827 -0.1125 0.815 Uiso 0.5 1 calc R U P B 1
C33 C 0.4845(6) 0.6347(4) 0.2094(3) 0.0508(14) Uani 1 1 d . . . . .
C34 C 0.3853(5) 0.6520(4) 0.2485(3) 0.0473(13) Uani 1 1 d . . . . .
H34 H 0.2982 0.6430 0.2281 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4118(5) 0.6825(4) 0.3177(3) 0.0432(12) Uani 1 1 d . . . . .
C36 C 0.3020(5) 0.7008(4) 0.3580(3) 0.0426(11) Uani 1 1 d . . . . .
C37 C 0.5422(5) 0.6971(4) 0.3473(3) 0.0455(12) Uani 1 1 d . . . . .
H37 H 0.5615 0.7184 0.3930 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6436(5) 0.6801(4) 0.3093(3) 0.0474(13) Uani 1 1 d . . . . .
C39 C -0.2174(5) 0.6951(5) 0.3427(3) 0.0560(16) Uani 1 1 d . . . . .
C40 C 0.6145(6) 0.6485(5) 0.2408(4) 0.0547(15) Uani 1 1 d . . . . .
H40 H 0.6828 0.6363 0.2158 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4056(19) 0.9569(11) 0.4858(11) 0.145(6) Uiso 1 1 d D . . . .
C42 C 0.343(2) 1.0067(15) 0.5395(12) 0.170(8) Uiso 1 1 d D . . . .
H42A H 0.4051 1.0135 0.5823 0.255 Uiso 1 1 calc R U . . .
H42B H 0.2660 0.9794 0.5504 0.255 Uiso 1 1 calc R U . . .
H42C H 0.3178 1.0585 0.5195 0.255 Uiso 1 1 calc R U . . .
C43 C 0.592(3) 0.9373(18) 0.4224(15) 0.209(11) Uiso 1 1 d D . . . .
H43A H 0.6657 0.9661 0.4097 0.313 Uiso 1 1 calc R U . . .
H43B H 0.5328 0.9229 0.3800 0.313 Uiso 1 1 calc R U . . .
H43C H 0.6221 0.8894 0.4480 0.313 Uiso 1 1 calc R U . . .
C44 C 0.570(3) 1.0654(16) 0.5018(17) 0.119(8) Uiso 0.5 1 d D . P . .
H44A H 0.6391 1.0543 0.5404 0.178 Uiso 0.5 1 calc R U P . .
H44B H 0.4993 1.0931 0.5194 0.178 Uiso 0.5 1 calc R U P . .
H44C H 0.6028 1.0985 0.4672 0.178 Uiso 0.5 1 calc R U P . .
C53 C 0.853(4) 0.889(3) 0.635(3) 0.21(2) Uiso 0.5 1 d D . P . .
C54 C 0.958(7) 0.821(5) 0.649(6) 0.46(10) Uiso 0.5 1 d D . P . .
H54A H 1.0108 0.8215 0.6112 0.692 Uiso 0.5 1 calc R U P . .
H54B H 0.9150 0.7701 0.6496 0.692 Uiso 0.5 1 calc R U P . .
H54C H 1.0136 0.8302 0.6935 0.692 Uiso 0.5 1 calc R U P . .
C55 C 0.619(3) 0.874(2) 0.6171(19) 0.130(10) Uiso 0.5 1 d D . P . .
H55A H 0.6326 0.8928 0.6653 0.195 Uiso 0.5 1 calc R U P . .
H55B H 0.5564 0.8305 0.6122 0.195 Uiso 0.5 1 calc R U P . .
H55C H 0.5868 0.9167 0.5856 0.195 Uiso 0.5 1 calc R U P . .
C56 C 0.781(5) 0.768(3) 0.570(3) 0.41(3) Uiso 1 1 d D . . . .
H56A H 0.8700 0.7547 0.5901 0.622 Uiso 1 1 calc R U . . .
H56B H 0.7753 0.7728 0.5189 0.622 Uiso 1 1 calc R U . . .
H56C H 0.7228 0.7261 0.5804 0.622 Uiso 1 1 calc R U . . .
C57 C -0.005(5) 0.789(3) 0.136(3) 0.21(2) Uiso 0.5 1 d D . P . .
C58 C 0.068(8) 0.846(4) 0.093(5) 0.36(6) Uiso 0.5 1 d D . P . .
H58A H 0.0171 0.8946 0.0832 0.542 Uiso 0.5 1 calc R U P . .
H58B H 0.0795 0.8209 0.0492 0.542 Uiso 0.5 1 calc R U P . .
H58C H 0.1524 0.8593 0.1198 0.542 Uiso 0.5 1 calc R U P . .
C59 C 0.006(6) 0.645(3) 0.162(3) 0.20(2) Uiso 0.5 1 d D . P . .
H59A H -0.0792 0.6509 0.1758 0.295 Uiso 0.5 1 calc R U P . .
H59B H 0.0729 0.6463 0.2028 0.295 Uiso 0.5 1 calc R U P . .
H59C H 0.0098 0.5943 0.1375 0.295 Uiso 0.5 1 calc R U P . .
C60 C 0.128(6) 0.716(4) 0.064(4) 0.25(3) Uiso 0.5 1 d D . P . .
H60A H 0.1561 0.7711 0.0605 0.370 Uiso 0.5 1 calc R U P . .
H60B H 0.0892 0.6978 0.0172 0.370 Uiso 0.5 1 calc R U P . .
H60C H 0.2022 0.6832 0.0815 0.370 Uiso 0.5 1 calc R U P . .
O18 O 0.259(13) 0.092(9) 0.253(7) 0.33(5) Uiso 0.25 1 d . . P . .
O16 O 0.752(4) 0.307(3) 0.295(3) 0.224(15) Uiso 0.5 1 d D . P . .
H16A H 0.7280 0.2974 0.3332 0.336 Uiso 0.5 1 calc R U P . .
C62 C 0.792(12) 0.425(5) 0.245(6) 0.52(9) Uiso 0.5 1 d D . P . .
H62A H 0.7828 0.3987 0.1997 0.785 Uiso 0.5 1 calc R U P . .
H62B H 0.8522 0.4693 0.2458 0.785 Uiso 0.5 1 calc R U P . .
H62C H 0.7081 0.4441 0.2537 0.785 Uiso 0.5 1 calc R U P . .
C61 C 0.847(6) 0.364(5) 0.304(4) 0.30(4) Uiso 0.5 1 d D . P . .
H61A H 0.9318 0.3427 0.2964 0.364 Uiso 0.5 1 calc R U P . .
H61B H 0.8560 0.3884 0.3509 0.364 Uiso 0.5 1 calc R U P . .


_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 O6 1.977(4) . ?
Zn1 O4 1.999(5) . ?
Zn1 O9 2.002(7) . ?
Zn1 O1 2.031(5) . ?
Zn1 O10 2.062(6) . ?
Zn2 O2 1.940(5) . ?
Zn2 O3 1.954(5) . ?
Zn2 O7 1.970(4) . ?
Zn2 O5 1.980(4) . ?
Zn2 O8 2.476(5) . ?
O1 C1 1.240(8) . ?
O2 C1 1.241(8) . ?
O3 C5 1.278(8) 2_556 ?
O4 C5 1.227(9) 2_556 ?
O5 C36 1.253(7) . ?
O6 C36 1.259(7) . ?
O7 C39 1.275(8) . ?
O8 C39 1.226(9) . ?
O10 C41 1.215(17) . ?
O11 C11 1.362(11) . ?
O11 C19A 1.38(2) . ?
O11 C19B 1.39(2) . ?
O12 C31B 1.35(2) . ?
O12 C22 1.355(11) . ?
O12 C31A 1.36(2) . ?
O14 C53 1.27(3) . ?
O15 C57 1.24(3) . ?
O17 O18 1.68(15) . ?
N1 C41 1.382(19) . ?
N1 C44 1.46(2) . ?
N1 C43 1.51(2) . ?
N2 C53 1.43(3) . ?
N2 C55 1.45(2) . ?
N2 C56 1.48(3) . ?
N3 C57 1.42(3) . ?
N3 C59 1.48(3) . ?
N3 C60 1.50(3) . ?
C1 C2 1.487(9) . ?
C2 C3 1.397(9) . ?
C2 C8 1.404(9) . ?
C3 C4 1.380(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.406(9) . ?
C4 C5 1.476(9) . ?
C5 O4 1.227(9) 2_546 ?
C5 O3 1.278(8) 2_546 ?
C6 C7 1.377(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(10) . ?
C7 C9 1.496(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(12) . ?
C9 C18 1.408(12) . ?
C10 C11 1.406(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(13) . ?
C12 C13 1.414(12) . ?
C12 C21 1.499(9) 1_556 ?
C13 C14 1.408(13) . ?
C13 C18 1.426(10) . ?
C14 C15 1.347(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.414(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.349(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.434(11) . ?
C17 H17 0.9300 . ?
C19A C20A 1.54(3) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19B C20B 1.51(3) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20A H20A 0.9671 . ?
C20A H20B 0.9711 . ?
C20A H20C 0.9687 . ?
C20B H20D 1.1162 . ?
C20B H20E 1.1365 . ?
C20B H20F 1.1363 . ?
C21 C22 1.374(11) . ?
C21 C30 1.417(12) . ?
C21 C12 1.499(9) 1_554 ?
C22 C23 1.413(10) . ?
C23 C24 1.353(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.431(10) . ?
C24 C33 1.495(8) . ?
C25 C26 1.418(13) . ?
C25 C30 1.419(10) . ?
C26 C27 1.355(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.404(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.324(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.410(13) . ?
C29 H29 0.9300 . ?
C31A C32 1.50(3) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31B C32 1.55(3) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32 H32A 1.1099 . ?
C32 H32B 1.1108 . ?
C32 H32C 1.1134 . ?
C33 C34 1.383(8) . ?
C33 C40 1.394(8) . ?
C34 C35 1.399(8) . ?
C34 H34 0.9300 . ?
C35 C37 1.391(7) . ?
C35 C36 1.491(7) . ?
C37 C38 1.386(8) . ?
C37 H37 0.9300 . ?
C38 C40 1.394(9) . ?
C38 C39 1.491(7) 1_655 ?
C39 C38 1.491(7) 1_455 ?
C40 H40 0.9300 . ?
C41 C42 1.53(2) . ?
C42 H42A 0.9602 . ?
C42 H42B 0.9602 . ?
C42 H42C 0.9602 . ?
C43 H43A 0.9622 . ?
C43 H43B 0.9623 . ?
C43 H43C 0.9622 . ?
C44 H44A 0.9601 . ?
C44 H44B 0.9601 . ?
C44 H44C 0.9601 . ?
C53 C54 1.55(3) . ?
C54 H54A 0.9873 . ?
C54 H54B 0.9879 . ?
C54 H54C 0.9852 . ?
C55 H55A 0.9604 . ?
C55 H55B 0.9604 . ?
C55 H55C 0.9604 . ?
C56 H56A 0.9643 . ?
C56 H56B 0.9640 . ?
C56 H56C 0.9660 . ?
C57 C58 1.53(3) . ?
C58 H58A 0.9604 . ?
C58 H58B 0.9604 . ?
C58 H58C 0.9604 . ?
C59 H59A 0.9768 . ?
C59 H59B 0.9753 . ?
C59 H59C 0.9752 . ?
C60 H60A 0.9663 . ?
C60 H60B 0.9673 . ?
C60 H60C 0.9662 . ?
O16 C61 1.36(3) . ?
O16 H16A 0.9223 . ?
C62 C61 1.54(3) . ?
C62 H62A 0.9771 . ?
C62 H62B 0.9758 . ?
C62 H62C 0.9822 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?

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
O6 Zn1 O4 127.5(2) . . ?
O6 Zn1 O9 114.3(4) . . ?
O4 Zn1 O9 117.5(4) . . ?
O6 Zn1 O1 97.4(2) . . ?
O4 Zn1 O1 95.2(3) . . ?
O9 Zn1 O1 84.0(4) . . ?
O6 Zn1 O10 87.5(3) . . ?
O4 Zn1 O10 87.0(4) . . ?
O9 Zn1 O10 87.8(5) . . ?
O1 Zn1 O10 171.6(3) . . ?
O2 Zn2 O3 130.0(2) . . ?
O2 Zn2 O7 109.2(2) . . ?
O3 Zn2 O7 108.4(2) . . ?
O2 Zn2 O5 102.4(2) . . ?
O3 Zn2 O5 96.2(2) . . ?
O7 Zn2 O5 107.83(17) . . ?
O2 Zn2 O8 87.7(2) . . ?
O3 Zn2 O8 85.6(3) . . ?
O7 Zn2 O8 57.59(17) . . ?
O5 Zn2 O8 164.78(17) . . ?
C1 O1 Zn1 135.8(4) . . ?
C1 O2 Zn2 128.9(4) . . ?
C5 O3 Zn2 132.0(4) 2_556 . ?
C5 O4 Zn1 117.4(5) 2_556 . ?
C36 O5 Zn2 121.2(4) . . ?
C36 O6 Zn1 144.2(4) . . ?
C39 O7 Zn2 101.3(4) . . ?
C39 O8 Zn2 79.1(4) . . ?
C41 O10 Zn1 134.0(11) . . ?
C11 O11 C19A 119.0(17) . . ?
C11 O11 C19B 124.3(14) . . ?
C31B O12 C22 123.9(16) . . ?
C22 O12 C31A 121.1(16) . . ?
C41 N1 C44 119(2) . . ?
C41 N1 C43 114.7(18) . . ?
C44 N1 C43 126(2) . . ?
C53 N2 C55 112(3) . . ?
C53 N2 C56 113(3) . . ?
C55 N2 C56 132(4) . . ?
C57 N3 C59 114(3) . . ?
C57 N3 C60 112(4) . . ?
C59 N3 C60 128(5) . . ?
O1 C1 O2 125.6(6) . . ?
O1 C1 C2 117.4(6) . . ?
O2 C1 C2 117.0(6) . . ?
C3 C2 C8 119.2(6) . . ?
C3 C2 C1 120.1(6) . . ?
C8 C2 C1 120.8(5) . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C6 120.0(6) . . ?
C3 C4 C5 120.1(6) . . ?
C6 C4 C5 120.0(6) . . ?
O4 C5 O3 124.0(6) 2_546 2_546 ?
O4 C5 C4 119.4(6) 2_546 . ?
O3 C5 C4 116.5(5) 2_546 . ?
C7 C6 C4 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C4 C6 H6 119.6 . . ?
C6 C7 C8 118.9(6) . . ?
C6 C7 C9 120.7(6) . . ?
C8 C7 C9 120.3(6) . . ?
C7 C8 C2 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C2 C8 H8 119.4 . . ?
C10 C9 C18 119.7(7) . . ?
C10 C9 C7 117.7(7) . . ?
C18 C9 C7 122.5(7) . . ?
C9 C10 C11 121.5(8) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.3 . . ?
O11 C11 C12 118.1(7) . . ?
O11 C11 C10 121.2(9) . . ?
C12 C11 C10 120.6(8) . . ?
C11 C12 C13 119.0(7) . . ?
C11 C12 C21 119.6(8) . 1_556 ?
C13 C12 C21 121.3(8) . 1_556 ?
C14 C13 C12 121.6(7) . . ?
C14 C13 C18 118.2(7) . . ?
C12 C13 C18 120.2(7) . . ?
C15 C14 C13 122.3(8) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 120.5(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 122.4(7) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C9 C18 C13 118.9(7) . . ?
C9 C18 C17 123.5(6) . . ?
C13 C18 C17 117.5(7) . . ?
O11 C19A C20A 98(7) . . ?
O11 C19A H19A 111.4 . . ?
C20A C19A H19A 112.7 . . ?
O11 C19A H19B 112.0 . . ?
C20A C19A H19B 112.8 . . ?
H19A C19A H19B 109.4 . . ?
O11 C19B C20B 109(4) . . ?
O11 C19B H19C 110.3 . . ?
C20B C19B H19C 109.2 . . ?
O11 C19B H19D 109.9 . . ?
C20B C19B H19D 110.1 . . ?
H19C C19B H19D 108.4 . . ?
C19A C20A H20A 108.2 . . ?
C19A C20A H20B 112.6 . . ?
H20A C20A H20B 109.1 . . ?
C19A C20A H20C 110.1 . . ?
H20A C20A H20C 108.5 . . ?
H20B C20A H20C 108.2 . . ?
C19B C20B H20D 125.1 . . ?
C19B C20B H20E 127.1 . . ?
H20D C20B H20E 89.1 . . ?
C19B C20B H20F 127.1 . . ?
H20D C20B H20F 88.3 . . ?
H20E C20B H20F 87.7 . . ?
C22 C21 C30 119.7(6) . . ?
C22 C21 C12 119.2(7) . 1_554 ?
C30 C21 C12 121.1(7) . 1_554 ?
O12 C22 C21 117.9(7) . . ?
O12 C22 C23 122.3(7) . . ?
C21 C22 C23 119.7(7) . . ?
C24 C23 C22 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 C33 118.9(6) . . ?
C25 C24 C33 120.9(6) . . ?
C26 C25 C30 118.3(7) . . ?
C26 C25 C24 123.9(7) . . ?
C30 C25 C24 117.8(7) . . ?
C27 C26 C25 121.7(10) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 119.3(11) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.2(10) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 123.3(9) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C21 122.4(7) . . ?
C29 C30 C25 117.1(8) . . ?
C21 C30 C25 120.5(7) . . ?
O12 C31A C32 111(3) . . ?
O12 C31A H31A 109.6 . . ?
C32 C31A H31A 109.4 . . ?
O12 C31A H31B 109.6 . . ?
C32 C31A H31B 109.6 . . ?
H31A C31A H31B 108.1 . . ?
O12 C31B C32 108(3) . . ?
O12 C31B H31C 110.3 . . ?
C32 C31B H31C 110.1 . . ?
O12 C31B H31D 109.8 . . ?
C32 C31B H31D 110.0 . . ?
H31C C31B H31D 108.4 . . ?
C31A C32 H32A 124.6 . . ?
C31A C32 H32B 124.7 . . ?
H32A C32 H32B 90.8 . . ?
C31A C32 H32C 125.0 . . ?
H32A C32 H32C 90.8 . . ?
H32B C32 H32C 90.6 . . ?
C34 C33 C40 118.2(5) . . ?
C34 C33 C24 120.5(5) . . ?
C40 C33 C24 121.1(5) . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C37 C35 C34 118.6(5) . . ?
C37 C35 C36 121.0(5) . . ?
C34 C35 C36 120.4(5) . . ?
O5 C36 O6 126.0(5) . . ?
O5 C36 C35 116.8(5) . . ?
O6 C36 C35 117.2(5) . . ?
C38 C37 C35 120.5(5) . . ?
C38 C37 H37 119.8 . . ?
C35 C37 H37 119.7 . . ?
C37 C38 C40 119.7(5) . . ?
C37 C38 C39 119.4(5) . 1_655 ?
C40 C38 C39 120.8(5) . 1_655 ?
O8 C39 O7 122.0(5) . . ?
O8 C39 C38 120.1(5) . 1_455 ?
O7 C39 C38 117.9(5) . 1_455 ?
C33 C40 C38 120.9(5) . . ?
C33 C40 H40 119.5 . . ?
C38 C40 H40 119.6 . . ?
O10 C41 N1 116.6(16) . . ?
O10 C41 C42 129.3(18) . . ?
N1 C41 C42 113.9(17) . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.7 . . ?
H42A C42 H42C 109.4 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 109.4 . . ?
N1 C43 H43B 109.9 . . ?
H43A C43 H43B 109.2 . . ?
N1 C43 H43C 109.8 . . ?
H43A C43 H43C 109.3 . . ?
H43B C43 H43C 109.3 . . ?
N1 C44 H44A 109.3 . . ?
N1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N1 C44 H44C 109.7 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O14 C53 N2 115(4) . . ?
O14 C53 C54 143(5) . . ?
N2 C53 C54 101(3) . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 111.8 . . ?
H54A C54 H54B 103.4 . . ?
C53 C54 H54C 114.1 . . ?
H54A C54 H54C 115.5 . . ?
H54B C54 H54C 100.8 . . ?
N2 C55 H55A 110.2 . . ?
N2 C55 H55B 109.1 . . ?
H55A C55 H55B 109.5 . . ?
N2 C55 H55C 109.2 . . ?
H55A C55 H55C 109.4 . . ?
H55B C55 H55C 109.4 . . ?
N2 C56 H56A 109.1 . . ?
N2 C56 H56B 108.3 . . ?
H56A C56 H56B 109.1 . . ?
N2 C56 H56C 112.4 . . ?
H56A C56 H56C 109.3 . . ?
H56B C56 H56C 108.6 . . ?
O15 C57 N3 118(4) . . ?
O15 C57 C58 123(4) . . ?
N3 C57 C58 104(3) . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 109.4 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.4 . . ?
H58B C58 H58C 109.4 . . ?
N3 C59 H59A 111.7 . . ?
N3 C59 H59B 110.8 . . ?
H59A C59 H59B 107.9 . . ?
N3 C59 H59C 110.7 . . ?
H59A C59 H59C 107.7 . . ?
H59B C59 H59C 107.9 . . ?
N3 C60 H60A 109.7 . . ?
N3 C60 H60B 111.1 . . ?
H60A C60 H60B 108.9 . . ?
N3 C60 H60C 109.6 . . ?
H60A C60 H60C 108.8 . . ?
H60B C60 H60C 108.6 . . ?
C61 O16 H16A 121.5 . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 111.2 . . ?
H62A C62 H62B 107.7 . . ?
C61 C62 H62C 113.3 . . ?
H62A C62 H62C 107.2 . . ?
H62B C62 H62C 108.1 . . ?
O16 C61 C62 101(3) . . ?
O16 C61 H61A 113.2 . . ?
C62 C61 H61A 113.4 . . ?
O16 C61 H61B 111.3 . . ?
C62 C61 H61B 108.4 . . ?
H61A C61 H61B 109.3 . . ?

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
Zn1 O1 C1 O2 -23.5(12) . . . . ?
Zn1 O1 C1 C2 156.3(6) . . . . ?
Zn2 O2 C1 O1 -6.1(11) . . . . ?
Zn2 O2 C1 C2 174.1(5) . . . . ?
O1 C1 C2 C3 177.1(7) . . . . ?
O2 C1 C2 C3 -3.1(10) . . . . ?
O1 C1 C2 C8 -2.1(10) . . . . ?
O2 C1 C2 C8 177.7(7) . . . . ?
C8 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C3 C4 178.8(6) . . . . ?
C2 C3 C4 C6 -0.9(11) . . . . ?
C2 C3 C4 C5 178.1(7) . . . . ?
C3 C4 C5 O4 -1.5(11) . . . 2_546 ?
C6 C4 C5 O4 177.4(7) . . . 2_546 ?
C3 C4 C5 O3 -179.8(7) . . . 2_546 ?
C6 C4 C5 O3 -0.9(10) . . . 2_546 ?
C3 C4 C6 C7 2.9(12) . . . . ?
C5 C4 C6 C7 -176.0(7) . . . . ?
C4 C6 C7 C8 -2.0(12) . . . . ?
C4 C6 C7 C9 173.8(7) . . . . ?
C6 C7 C8 C2 -0.9(12) . . . . ?
C9 C7 C8 C2 -176.7(7) . . . . ?
C3 C2 C8 C7 2.9(11) . . . . ?
C1 C2 C8 C7 -177.9(7) . . . . ?
C6 C7 C9 C10 -121.6(9) . . . . ?
C8 C7 C9 C10 54.2(12) . . . . ?
C6 C7 C9 C18 56.4(12) . . . . ?
C8 C7 C9 C18 -127.9(9) . . . . ?
C18 C9 C10 C11 -1.9(15) . . . . ?
C7 C9 C10 C11 176.1(9) . . . . ?
C19A O11 C11 C12 153(2) . . . . ?
C19B O11 C11 C12 -174(2) . . . . ?
C19A O11 C11 C10 -28(3) . . . . ?
C19B O11 C11 C10 5(3) . . . . ?
C9 C10 C11 O11 -178.3(11) . . . . ?
C9 C10 C11 C12 0.8(17) . . . . ?
O11 C11 C12 C13 179.6(10) . . . . ?
C10 C11 C12 C13 0.4(16) . . . . ?
O11 C11 C12 C21 2.8(16) . . . 1_556 ?
C10 C11 C12 C21 -176.4(9) . . . 1_556 ?
C11 C12 C13 C14 176.9(10) . . . . ?
C21 C12 C13 C14 -6.4(13) 1_556 . . . ?
C11 C12 C13 C18 -0.6(13) . . . . ?
C21 C12 C13 C18 176.2(8) 1_556 . . . ?
C12 C13 C14 C15 -176.4(11) . . . . ?
C18 C13 C14 C15 1.1(15) . . . . ?
C13 C14 C15 C16 -1.9(19) . . . . ?
C14 C15 C16 C17 2.0(19) . . . . ?
C15 C16 C17 C18 -1.3(17) . . . . ?
C10 C9 C18 C13 1.7(12) . . . . ?
C7 C9 C18 C13 -176.2(7) . . . . ?
C10 C9 C18 C17 -175.7(9) . . . . ?
C7 C9 C18 C17 6.4(12) . . . . ?
C14 C13 C18 C9 -178.0(8) . . . . ?
C12 C13 C18 C9 -0.5(12) . . . . ?
C14 C13 C18 C17 -0.5(12) . . . . ?
C12 C13 C18 C17 177.1(8) . . . . ?
C16 C17 C18 C9 178.1(10) . . . . ?
C16 C17 C18 C13 0.6(14) . . . . ?
C11 O11 C19A C20A 165(7) . . . . ?
C19B O11 C19A C20A 55(8) . . . . ?
C11 O11 C19B C20B 71(4) . . . . ?
C19A O11 C19B C20B 159(6) . . . . ?
C31B O12 C22 C21 150(2) . . . . ?
C31A O12 C22 C21 -165(2) . . . . ?
C31B O12 C22 C23 -28(3) . . . . ?
C31A O12 C22 C23 17(3) . . . . ?
C30 C21 C22 O12 178.8(9) . . . . ?
C12 C21 C22 O12 -2.5(14) 1_554 . . . ?
C30 C21 C22 C23 -3.5(14) . . . . ?
C12 C21 C22 C23 175.2(8) 1_554 . . . ?
O12 C22 C23 C24 179.0(10) . . . . ?
C21 C22 C23 C24 1.4(14) . . . . ?
C22 C23 C24 C25 3.9(13) . . . . ?
C22 C23 C24 C33 -174.3(8) . . . . ?
C23 C24 C25 C26 172.8(9) . . . . ?
C33 C24 C25 C26 -9.1(13) . . . . ?
C23 C24 C25 C30 -6.9(12) . . . . ?
C33 C24 C25 C30 171.2(7) . . . . ?
C30 C25 C26 C27 -4.0(19) . . . . ?
C24 C25 C26 C27 176.3(14) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C28 C29 C30 C21 177.3(15) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C22 C21 C30 C29 -177.9(11) . . . . ?
C12 C21 C30 C29 3.5(14) 1_554 . . . ?
C22 C21 C30 C25 0.3(13) . . . . ?
C12 C21 C30 C25 -178.4(8) 1_554 . . . ?
C26 C25 C30 C29 3.3(14) . . . . ?
C24 C25 C30 C29 -176.9(9) . . . . ?
C26 C25 C30 C21 -174.9(9) . . . . ?
C24 C25 C30 C21 4.8(12) . . . . ?
C31B O12 C31A C32 -66(3) . . . . ?
C22 O12 C31A C32 -173(4) . . . . ?
C22 O12 C31B C32 160(4) . . . . ?
C31A O12 C31B C32 61(3) . . . . ?
O12 C31A C32 C31B 63(3) . . . . ?
O12 C31B C32 C31A -62(3) . . . . ?
C23 C24 C33 C34 127.2(8) . . . . ?
C25 C24 C33 C34 -50.9(11) . . . . ?
C23 C24 C33 C40 -47.4(11) . . . . ?
C25 C24 C33 C40 134.5(8) . . . . ?
C40 C33 C34 C35 0.1(11) . . . . ?
C24 C33 C34 C35 -174.7(7) . . . . ?
C33 C34 C35 C37 1.1(10) . . . . ?
C33 C34 C35 C36 179.7(6) . . . . ?
Zn2 O5 C36 O6 3.0(9) . . . . ?
Zn2 O5 C36 C35 -179.0(4) . . . . ?
Zn1 O6 C36 O5 -25.9(12) . . . . ?
Zn1 O6 C36 C35 156.0(6) . . . . ?
C37 C35 C36 O5 -177.2(6) . . . . ?
C34 C35 C36 O5 4.2(9) . . . . ?
C37 C35 C36 O6 1.1(9) . . . . ?
C34 C35 C36 O6 -177.6(6) . . . . ?
C34 C35 C37 C38 -1.2(10) . . . . ?
C36 C35 C37 C38 -179.8(6) . . . . ?
C35 C37 C38 C40 0.2(11) . . . . ?
C35 C37 C38 C39 -179.0(6) . . . 1_655 ?
Zn2 O8 C39 O7 -0.4(8) . . . . ?
Zn2 O8 C39 C38 179.9(8) . . . 1_455 ?
Zn2 O7 C39 O8 0.5(10) . . . . ?
Zn2 O7 C39 C38 -179.8(6) . . . 1_455 ?
C34 C33 C40 C38 -1.1(11) . . . . ?
C24 C33 C40 C38 173.6(7) . . . . ?
C37 C38 C40 C33 1.0(11) . . . . ?
C39 C38 C40 C33 -179.8(7) 1_655 . . . ?
Zn1 O10 C41 N1 153.4(16) . . . . ?
Zn1 O10 C41 C42 -20(4) . . . . ?
C44 N1 C41 O10 -174(2) . . . . ?
C43 N1 C41 O10 -1(3) . . . . ?
C44 N1 C41 C42 0(3) . . . . ?
C43 N1 C41 C42 173(2) . . . . ?
C55 N2 C53 O14 -24(8) . . . . ?
C56 N2 C53 O14 173(6) . . . . ?
C55 N2 C53 C54 145(7) . . . . ?
C56 N2 C53 C54 -19(9) . . . . ?
C59 N3 C57 O15 -59(8) . . . . ?
C60 N3 C57 O15 145(6) . . . . ?
C59 N3 C57 C58 162(7) . . . . ?
C60 N3 C57 C58 6(8) . . . . ?

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
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59B O5 0.98 2.56 3.48(6) 158.4 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59B O5 0.98 2.56 3.48(6) 158.4 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
O16 H16A O9 0.92 1.99 2.85(5) 155.5 2_646
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
O16 H16A O9 0.92 1.99 2.85(5) 155.5 2_646
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
O16 H16A O9 0.92 1.99 2.85(5) 155.5 2_646
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C54 H54A O4 0.99 2.94 3.88(14) 158.6 1_655
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54A O4 0.99 2.94 3.88(14) 158.6 1_655
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54A O4 0.99 2.94 3.88(14) 158.6 1_655
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C54 H54A O4 0.99 2.94 3.88(14) 158.6 1_655
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C54 H54A O4 0.99 2.94 3.88(14) 158.6 1_655
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54A O4 0.99 2.94 3.88(14) 158.6 1_655
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C59 H59B O5 0.98 2.56 3.48(6) 158.4 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C42 H42B O4 0.96 2.63 3.34(3) 131.3 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C59 H59B O5 0.98 2.56 3.48(6) 158.4 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C59 H59B O5 0.98 2.56 3.48(6) 158.4 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C56 H56B O8 0.96 2.44 3.33(6) 153.6 1_655
C59 H59B O5 0.98 2.56 3.48(6) 158.4 .
O16 H16A O9 0.92 1.99 2.85(5) 155.5 2_646
C54 H54C O16 0.99 2.47 3.01(7) 114.5 2_756
C55 H55B O9 0.96 1.82 2.68(3) 147.7 .
C55 H55C N1 0.96 2.53 3.45(4) 158.3 .
C59 H59A O7 0.98 2.65 3.33(5) 127.0 .
C60 H60B O11 0.97 2.52 3.22(5) 129.2 1_554
O16 H16A O9 0.92 1.99 2.85(5) 155.5 2_646

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.129

_shelxl_version_number           2014-3

