# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1422761'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 N6 O11 Zn2'
_chemical_formula_sum            'C40 H32 N6 O11 Zn2'
_chemical_formula_weight         903.45

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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   33.3064(10)
_cell_length_b                   33.3064(10)
_cell_length_c                   9.5764(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9200.0(8)
_cell_formula_units_Z            9
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6597
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.44

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             4158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.240
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17285
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7211
_reflns_number_gt                6529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1291P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2882 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7211
_refine_ls_number_parameters     518
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.63956(3) 0.89869(3) 0.16595(8) 0.0313(2) Uani 1 1 d . . . . .
Zn2 Zn 0.46578(4) 0.79852(4) 0.16411(11) 0.0508(3) Uani 1 1 d . U . . .
C1 C 0.4910(3) 0.8255(3) 0.4200(9) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.5575(3) 0.8597(3) -0.0102(8) 0.0312(15) Uani 1 1 d . . . . .
C3 C 0.7336(3) 0.9527(3) 0.1625(8) 0.0337(17) Uani 1 1 d . . . . .
C4 C 0.5072(3) 0.8340(3) 0.5678(9) 0.0413(19) Uani 1 1 d . . . . .
C5 C 0.5075(4) 0.7999(3) 0.6421(10) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.497465 0.770933 0.602323 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7892(3) 0.9773(3) -0.0384(8) 0.0356(17) Uani 1 1 d . . . . .
H6 H 0.766350 0.952989 -0.090308 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7801(3) 0.9842(3) 0.0971(8) 0.0319(16) Uani 1 1 d . . . . .
C8 C 0.8156(3) 1.0199(3) 0.1756(8) 0.0351(16) Uani 1 1 d . . . . .
C9 C 0.8577(3) 1.0479(3) 0.1178(9) 0.0418(19) Uani 1 1 d . . . . .
H9 H 0.880832 1.071721 0.170276 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5913(4) 0.8032(4) 0.2715(13) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.568603 0.810463 0.295624 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6634(3) 0.8251(3) 0.1895(12) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.691537 0.847635 0.152337 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4992(8) 1.2274(5) 0.5235(15) 0.106(6) Uani 1 1 d . . . . .
H12 H 0.503168 1.227873 0.427257 0.127 Uiso 1 1 calc R U . . .
C13 C 0.4807(3) 1.1870(3) 0.5941(10) 0.046(2) Uani 1 1 d . . . . .
C14 C 0.4718(6) 1.1896(4) 0.7323(17) 0.103(6) Uani 1 1 d . . . . .
H14 H 0.458604 1.163038 0.787489 0.124 Uiso 1 1 calc R U . . .
C15 C 0.2195(4) 0.8756(3) 0.2131(13) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.225578 0.905606 0.195916 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2545(3) 0.8688(3) 0.2613(10) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.2407(4) 0.8231(3) 0.2917(13) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.262521 0.816109 0.327330 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4167(6) 0.8504(6) 0.1239(16) 0.099(6) Uani 1 1 d . . . . .
H18 H 0.427592 0.860426 0.213962 0.119 Uiso 1 1 calc R U . . .
C19 C 0.4232(6) 0.8207(7) -0.0688(13) 0.091(5) Uani 1 1 d . . . . .
H19 H 0.435988 0.806329 -0.121022 0.109 Uiso 1 1 calc R U . . .
C20 C 0.5790(3) 0.9326(3) 0.2686(8) 0.0337(16) Uani 1 1 d . . . . .
H20 H 0.554763 0.912318 0.211120 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6211(3) 0.9899(4) 0.4142(11) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.630902 1.015252 0.473190 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6448(3) 0.9679(4) 0.3798(10) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.674192 0.975858 0.412166 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5407(3) 1.0033(4) 0.4552(11) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.561084 1.011113 0.529901 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5438(3) 0.9790(3) 0.3434(8) 0.0315(16) Uani 1 1 d . . . . .
C25 C 0.5143(3) 0.9678(4) 0.2307(9) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.517405 0.952251 0.154349 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4801(3) 0.9797(4) 0.2323(10) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.460013 0.972125 0.156820 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4754(3) 1.0034(3) 0.3476(9) 0.0357(17) Uani 1 1 d . . . . .
C28 C 0.5069(4) 1.0161(4) 0.4560(10) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.505414 1.033273 0.530238 0.060 Uiso 1 1 calc R U . . .
C29 C 0.4688(3) 1.1425(3) 0.5265(9) 0.045(2) Uani 1 1 d . . . . .
C30 C 0.4951(4) 1.1409(3) 0.4158(11) 0.055(3) Uani 1 1 d . . . . .
H30 H 0.519695 1.168351 0.381508 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4853(3) 1.0990(3) 0.3561(10) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.503109 1.098507 0.282048 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4486(3) 1.0575(3) 0.4070(10) 0.0408(18) Uani 1 1 d . . . . .
C33 C 0.4234(3) 1.0590(3) 0.5191(11) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.399683 1.031532 0.555992 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4331(3) 1.1012(4) 0.5779(12) 0.054(2) Uani 1 1 d . . . . .
H34 H 0.415331 1.101554 0.652371 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3617(3) 0.9874(3) 0.2576(10) 0.0416(19) Uani 1 1 d . . . . .
H35 H 0.370755 1.016785 0.222413 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3937(3) 0.9793(3) 0.3309(9) 0.0385(18) Uani 1 1 d . . . . .
C37 C 0.3791(3) 0.9340(3) 0.3789(11) 0.048(2) Uani 1 1 d . . . . .
H37 H 0.399644 0.927963 0.427711 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3345(3) 0.8988(3) 0.3537(12) 0.051(2) Uani 1 1 d . . . . .
H38 H 0.326044 0.868955 0.382628 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3019(3) 0.9061(3) 0.2869(10) 0.0416(19) Uani 1 1 d . . . . .
C40 C 0.3172(3) 0.9520(3) 0.2385(10) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.296246 0.958000 0.192346 0.052 Uiso 1 1 calc R U . . .
N1 N 0.4325(3) 0.8256(4) 0.0532(10) 0.060(2) Uani 1 1 d . U . . .
N2 N 0.6309(3) 0.8363(2) 0.2188(8) 0.0415(15) Uani 1 1 d . U . . .
N3 N 0.6182(2) 0.9318(2) 0.2884(7) 0.0343(13) Uani 1 1 d . U . . .
N4 N 0.4400(2) 1.0147(2) 0.3460(9) 0.0427(17) Uani 1 1 d . . . . .
N5 N 0.5795(2) 0.9668(2) 0.3438(7) 0.0329(13) Uani 1 1 d . U . . .
O1 O 0.5333(2) 0.8395(2) 0.0909(7) 0.0474(13) Uani 1 1 d . U . . .
O2 O 0.6003(2) 0.8871(2) -0.0024(6) 0.0409(12) Uani 1 1 d . U . . .
O3 O 0.4890(3) 0.7910(3) 0.3532(8) 0.0663(19) Uani 1 1 d . U . . .
O4 O 0.4802(3) 0.8521(3) 0.3584(7) 0.0620(17) Uani 1 1 d . U . . .
O5 O 0.6991(2) 0.9346(2) 0.0764(7) 0.0450(14) Uani 1 1 d . U . . .
O6 O 0.7294(2) 0.9445(2) 0.2832(6) 0.0517(16) Uani 1 1 d . U . . .
O7 O 0.4532(5) 0.7399(5) 0.0505(18) 0.143 Uani 1 1 d D U . . .
O8 O 0.3935(6) 0.6773(5) -0.0625(16) 0.143 Uani 1 1 d D U . . .
N6 N 0.4191(6) 0.6989(6) 0.0441(19) 0.143 Uani 1 1 d D U . . .
O1W O 0.3974(5) 0.7562(5) 0.2728(17) 0.131(4) Uani 1 1 d . U . . .
H1WA H 0.377314 0.739646 0.211903 0.197 Uiso 1 1 d R U . . .
H1WB H 0.400444 0.738726 0.331353 0.197 Uiso 1 1 d R U . . .
O2W O 0.4012(7) 0.8499(7) 0.5190(19) 0.165(6) Uani 1 1 d . U . . .
H2WA H 0.422924 0.853760 0.464216 0.198 Uiso 1 1 d R U . . .
H2WB H 0.377234 0.843830 0.471536 0.198 Uiso 1 1 d R U . . .
O3W O 0.4677(7) 0.6906(6) 0.375(2) 0.162(5) Uani 1 1 d . U . . .
H3WA H 0.473079 0.718310 0.367788 0.195 Uiso 1 1 d R U . . .
H3WB H 0.453219 0.686350 0.451198 0.195 Uiso 1 1 d R U . . .
O4W O 0.393(2) 0.661(2) -0.351(7) 0.155(12) Uiso 0.3333 1 d . 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 O5 1.929(6) . ?
Zn1 N3 1.968(7) . ?
Zn1 O2 1.989(6) . ?
Zn1 N2 2.013(7) . ?
Zn2 O3 2.033(8) . ?
Zn2 N1 2.041(8) . ?
Zn2 O1 2.082(7) . ?
Zn2 O7 2.087(13) . ?
Zn2 O1W 2.247(12) . ?
Zn2 O4 2.453(8) . ?
C1 O4 1.258(13) . ?
C1 O3 1.286(13) . ?
C1 C4 1.491(12) . ?
C2 O1 1.224(10) . ?
C2 O2 1.252(10) . ?
C2 C8 1.525(10) 9_564 ?
C3 O6 1.180(11) . ?
C3 O5 1.295(10) . ?
C3 C7 1.504(11) . ?
C4 C5 1.343(14) . ?
C4 C6 1.405(12) 9_565 ?
C5 C9 1.440(13) 9_565 ?
C5 H5 0.9300 . ?
C6 C7 1.378(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(11) . ?
C8 C9 1.354(12) . ?
C9 H9 0.9300 . ?
C10 N2 1.326(13) . ?
C10 C17 1.353(15) 3_565 ?
C10 H10 0.9300 . ?
C11 N2 1.337(13) . ?
C11 C15 1.401(14) 3_565 ?
C11 H11 0.9300 . ?
C12 C13 1.347(19) . ?
C12 C19 1.422(18) 8_665 ?
C12 H12 0.9300 . ?
C13 C14 1.368(18) . ?
C13 C29 1.480(12) . ?
C14 C18 1.416(18) 8_665 ?
C14 H14 0.9300 . ?
C15 C16 1.374(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(14) . ?
C16 C39 1.461(13) . ?
C17 H17 0.9300 . ?
C18 N1 1.361(18) . ?
C18 H18 0.9300 . ?
C19 N1 1.199(15) . ?
C19 H19 0.9300 . ?
C20 N5 1.341(10) . ?
C20 N3 1.335(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(13) . ?
C21 N5 1.378(12) . ?
C21 H21 0.9300 . ?
C22 N3 1.391(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(12) . ?
C23 C28 1.386(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(12) . ?
C24 N5 1.438(10) . ?
C25 C26 1.383(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.410(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(13) . ?
C27 N4 1.407(10) . ?
C28 H28 0.9300 . ?
C29 C34 1.383(15) . ?
C29 C30 1.394(13) . ?
C30 C31 1.388(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(14) . ?
C32 N4 1.431(10) . ?
C33 C34 1.393(13) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.368(12) . ?
C35 C36 1.412(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.409(13) . ?
C36 N4 1.405(11) . ?
C37 C38 1.378(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.383(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.424(13) . ?
C40 H40 0.9300 . ?
O7 N6 1.268(12) . ?
O8 N6 1.293(13) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8518 . ?
O3W H3WB 0.8501 . ?

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
O5 Zn1 N3 117.7(3) . . ?
O5 Zn1 O2 97.6(3) . . ?
N3 Zn1 O2 101.8(3) . . ?
O5 Zn1 N2 108.9(3) . . ?
N3 Zn1 N2 121.5(3) . . ?
O2 Zn1 N2 105.2(3) . . ?
O3 Zn2 N1 147.3(4) . . ?
O3 Zn2 O1 91.6(3) . . ?
N1 Zn2 O1 100.5(3) . . ?
O3 Zn2 O7 105.1(6) . . ?
N1 Zn2 O7 104.0(6) . . ?
O1 Zn2 O7 94.8(5) . . ?
O3 Zn2 O1W 80.7(5) . . ?
N1 Zn2 O1W 85.0(5) . . ?
O1 Zn2 O1W 172.0(5) . . ?
O7 Zn2 O1W 89.3(6) . . ?
O3 Zn2 O4 57.7(3) . . ?
N1 Zn2 O4 91.5(3) . . ?
O1 Zn2 O4 91.4(3) . . ?
O7 Zn2 O4 161.9(6) . . ?
O1W Zn2 O4 82.7(5) . . ?
O4 C1 O3 119.3(9) . . ?
O4 C1 C4 121.1(9) . . ?
O3 C1 C4 119.6(9) . . ?
O1 C2 O2 123.4(7) . . ?
O1 C2 C8 121.7(7) . 9_564 ?
O2 C2 C8 114.8(7) . 9_564 ?
O6 C3 O5 122.7(8) . . ?
O6 C3 C7 122.2(7) . . ?
O5 C3 C7 115.1(7) . . ?
C5 C4 C6 120.8(8) . 9_565 ?
C5 C4 C1 119.8(9) . . ?
C6 C4 C1 119.3(8) 9_565 . ?
C4 C5 C9 118.8(8) . 9_565 ?
C4 C5 H5 120.6 . . ?
C9 C5 H5 120.6 9_565 . ?
C7 C6 C4 120.6(7) . 5_664 ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 5_664 . ?
C6 C7 C8 118.9(7) . . ?
C6 C7 C3 120.7(7) . . ?
C8 C7 C3 120.3(7) . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 C2 117.9(7) . 5_665 ?
C7 C8 C2 121.4(7) . 5_665 ?
C8 C9 C5 120.3(8) . 5_664 ?
C8 C9 H9 119.9 . . ?
C5 C9 H9 119.9 5_664 . ?
N2 C10 C17 122.9(9) . 3_565 ?
N2 C10 H10 118.5 . . ?
C17 C10 H10 118.5 3_565 . ?
N2 C11 C15 121.8(9) . 3_565 ?
N2 C11 H11 119.1 . . ?
C15 C11 H11 119.1 3_565 . ?
C13 C12 C19 119.2(12) . 8_665 ?
C13 C12 H12 120.4 . . ?
C19 C12 H12 120.4 8_665 . ?
C12 C13 C14 115.4(10) . . ?
C12 C13 C29 122.7(9) . . ?
C14 C13 C29 121.8(10) . . ?
C13 C14 C18 119.4(14) . 8_665 ?
C13 C14 H14 120.3 . . ?
C18 C14 H14 120.3 8_665 . ?
C16 C15 C11 121.3(9) . 2_665 ?
C16 C15 H15 119.4 . . ?
C11 C15 H15 119.4 2_665 . ?
C15 C16 C17 114.2(8) . . ?
C15 C16 C39 124.1(8) . . ?
C17 C16 C39 121.6(9) . . ?
C10 C17 C16 122.6(9) 2_665 . ?
C10 C17 H17 118.7 2_665 . ?
C16 C17 H17 118.7 . . ?
N1 C18 C14 122.5(12) . 6_464 ?
N1 C18 H18 118.7 . . ?
C14 C18 H18 118.7 6_464 . ?
N1 C19 C12 127.8(13) . 6_464 ?
N1 C19 H19 116.1 . . ?
C12 C19 H19 116.1 6_464 . ?
N5 C20 N3 110.1(7) . . ?
N5 C20 H20 124.9 . . ?
N3 C20 H20 124.9 . . ?
C22 C21 N5 105.9(8) . . ?
C22 C21 H21 127.0 . . ?
N5 C21 H21 127.0 . . ?
C21 C22 N3 109.2(7) . . ?
C21 C22 H22 125.4 . . ?
N3 C22 H22 125.4 . . ?
C24 C23 C28 119.7(8) . . ?
C24 C23 H23 120.2 . . ?
C28 C23 H23 120.2 . . ?
C23 C24 C25 121.1(8) . . ?
C23 C24 N5 118.8(7) . . ?
C25 C24 N5 120.1(7) . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 120.5(8) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 N4 122.4(8) . . ?
C28 C27 C26 118.7(7) . . ?
N4 C27 C26 118.9(7) . . ?
C27 C28 C23 120.7(8) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 118.6(9) . . ?
C34 C29 C13 120.5(8) . . ?
C30 C29 C13 120.8(9) . . ?
C31 C30 C29 121.0(9) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.0(8) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 118.9(8) . . ?
C33 C32 N4 122.1(8) . . ?
C31 C32 N4 118.9(8) . . ?
C32 C33 C34 120.9(9) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 120.6(9) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C40 C35 C36 119.7(8) . . ?
C40 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 118.6(8) . . ?
C37 C36 N4 120.7(8) . . ?
C35 C36 N4 120.5(8) . . ?
C38 C37 C36 120.1(9) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 122.6(9) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 116.6(8) . . ?
C38 C39 C16 122.5(8) . . ?
C40 C39 C16 120.9(8) . . ?
C35 C40 C39 122.4(8) . . ?
C35 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C19 N1 C18 114.5(10) . . ?
C19 N1 Zn2 127.4(9) . . ?
C18 N1 Zn2 118.0(7) . . ?
C10 N2 C11 117.1(8) . . ?
C10 N2 Zn1 121.6(6) . . ?
C11 N2 Zn1 121.1(6) . . ?
C20 N3 C22 106.1(7) . . ?
C20 N3 Zn1 123.9(5) . . ?
C22 N3 Zn1 127.5(6) . . ?
C27 N4 C36 119.5(7) . . ?
C27 N4 C32 119.0(7) . . ?
C36 N4 C32 117.9(7) . . ?
C20 N5 C21 108.6(7) . . ?
C20 N5 C24 125.4(7) . . ?
C21 N5 C24 125.9(7) . . ?
C2 O1 Zn2 145.6(6) . . ?
C2 O2 Zn1 126.0(5) . . ?
C1 O3 Zn2 100.8(7) . . ?
C1 O4 Zn2 82.2(6) . . ?
C3 O5 Zn1 113.8(6) . . ?
N6 O7 Zn2 133.3(14) . . ?
O7 N6 O8 128.5(18) . . ?
Zn2 O1W H1WA 108.1 . . ?
Zn2 O1W H1WB 107.7 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 92.2 . . ?

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
O2W H2WA O4 0.85 2.19 3.02(2) 166.1 .
O2W H2WB O3W 0.85 2.42 3.12(3) 139.2 2_665
O3W H3WA O3 0.85 2.21 3.06(2) 178.2 .

_refine_diff_density_max         0.710
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_YAO
_database_code_depnum_ccdc_archive 'CCDC 928605'
_audit_update_record             
;
2017-09-25 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C40 H28 N6 O9 Zn2), 7(H2 O)'
_chemical_formula_sum            'C120 H98 N18 O34 Zn6'
_chemical_formula_weight         2728.38

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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   33.3463(16)
_cell_length_b                   33.3463(16)
_cell_length_c                   9.5459(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9192.7(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5060
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      24.650

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             4188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.242
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16316
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7549
_reflns_number_gt                6319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.979

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.004(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7549
_refine_ls_number_parameters     517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_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
C1 C 0.5773(4) 0.1808(4) 0.5195(10) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.564762 0.195700 0.569898 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6065(3) 0.1681(4) 0.5919(10) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.612570 0.174750 0.686714 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6255(3) 0.1461(3) 0.5210(9) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.6127(4) 0.1353(4) 0.3798(12) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.623031 0.118611 0.328244 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5847(4) 0.1498(4) 0.3182(11) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.577577 0.143251 0.223728 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4103(3) 0.1974(3) 0.1719(12) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.433437 0.190370 0.152223 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7587(3) 0.1780(3) 0.1488(12) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.737210 0.184852 0.110427 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7451(3) 0.1324(3) 0.1807(10) 0.0323(19) Uani 1 1 d . . . . .
C9 C 0.7799(3) 0.1257(3) 0.2345(12) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.773304 0.096058 0.259575 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3383(3) 0.1758(3) 0.2510(12) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.309615 0.153078 0.284394 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3558(3) 0.0317(3) 0.0597(10) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.326285 0.023458 0.028391 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3783(3) 0.0102(3) 0.0244(10) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.368142 -0.015042 -0.035485 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4210(3) 0.0671(3) 0.1677(8) 0.0252(17) Uani 1 1 d . . . . .
H13 H 0.445360 0.087758 0.224230 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4559(3) 0.0202(3) 0.0970(8) 0.0253(17) Uani 1 1 d . . . . .
C15 C 0.4594(3) -0.0044(3) -0.0124(10) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.438927 -0.012788 -0.087396 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4935(3) -0.0170(3) -0.0120(10) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.495241 -0.034386 -0.085434 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5242(3) -0.0038(3) 0.0962(9) 0.0261(17) Uani 1 1 d . . . . .
C18 C 0.5203(3) 0.0208(4) 0.2071(10) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.540781 0.029293 0.281974 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4861(3) 0.0329(3) 0.2074(10) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.483709 0.049435 0.282075 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6977(3) 0.0944(3) 0.1573(10) 0.0297(18) Uani 1 1 d . . . . .
C21 C 0.6823(3) 0.0496(3) 0.2083(9) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.702878 0.043858 0.258033 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6375(3) 0.0137(3) 0.1873(9) 0.0311(19) Uani 1 1 d . . . . .
H22 H 0.628400 -0.015676 0.222405 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6063(3) 0.0214(3) 0.1144(9) 0.0271(18) Uani 1 1 d . . . . .
C24 C 0.6206(3) 0.0656(3) 0.0619(10) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.599909 0.071049 0.011575 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6654(3) 0.1015(3) 0.0842(10) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.674162 0.130822 0.049832 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5511(3) -0.0578(3) 0.0379(9) 0.0286(18) Uani 1 1 d . . . . .
C27 C 0.5779(3) -0.0597(3) -0.0690(10) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.602688 -0.032400 -0.102862 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6634(3) 0.0979(3) 0.5405(10) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.644133 0.078904 0.469647 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6589(3) 0.1346(3) 0.5856(9) 0.0321(19) Uani 1 1 d . . . . .
C30 C 0.6879(3) 0.1619(3) 0.6944(10) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.685362 0.186716 0.727758 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5143(3) -0.0988(3) 0.0866(10) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.495921 -0.098252 0.159003 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4932(3) 0.1660(3) -0.1281(9) 0.0307(19) Uani 1 1 d . . . . .
C33 C 0.2106(3) 0.0230(3) 0.4796(8) 0.0278(18) Uani 1 1 d . . . . .
H33 H 0.233306 0.047155 0.532464 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2204(3) 0.0165(3) 0.3429(8) 0.0233(17) Uani 1 1 d . . . . .
C35 C 0.1855(3) -0.0189(3) 0.2620(8) 0.0227(16) Uani 1 1 d . . . . .
C36 C 0.1424(3) -0.0474(3) 0.3211(9) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.118897 -0.070681 0.268098 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1343(3) -0.0409(3) 0.4594(9) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.105675 -0.060848 0.499154 0.043 Uiso 1 1 calc R U . . .
C38 C 0.5092(3) 0.1752(3) 0.0216(9) 0.039(2) Uani 1 1 d . . . . .
C39 C 0.2671(3) 0.0481(3) 0.2793(9) 0.0270(18) Uani 1 1 d . . . . .
C40 C 0.4425(3) 0.1389(3) 0.4508(8) 0.0248(17) Uani 1 1 d . . . . .
N1 N 0.5670(3) 0.1728(3) 0.3860(8) 0.0373(18) Uani 1 1 d . . . . .
N2 N 0.3701(2) 0.1640(2) 0.2215(7) 0.0330(17) Uani 1 1 d . . . . .
N3 N 0.3817(2) 0.0678(2) 0.1489(7) 0.0270(15) Uani 1 1 d . . . . .
N4 N 0.4207(2) 0.0330(2) 0.0950(7) 0.0249(14) Uani 1 1 d . . . . .
N5 N 0.5597(2) -0.0154(2) 0.0968(8) 0.0317(16) Uani 1 1 d . . . . .
N6 N 0.5633(5) 0.2935(5) 0.3789(13) 0.090 Uani 1 1 d . . . . .
O2 O 0.3013(2) 0.0658(2) 0.3669(6) 0.0374(15) Uani 1 1 d . . . . .
O3 O 0.2717(2) 0.0560(2) 0.1535(6) 0.0423(16) Uani 1 1 d . . . . .
O4 O 0.39880(18) 0.1117(2) 0.4440(6) 0.0300(13) Uani 1 1 d . . . . .
O5 O 0.4663(2) 0.1586(2) 0.3470(6) 0.0327(13) Uani 1 1 d . . . . .
O6 O 0.5105(2) 0.2092(2) 0.0838(7) 0.0473(17) Uani 1 1 d . . . . .
O7 O 0.5198(2) 0.1485(3) 0.0827(7) 0.0555(19) Uani 1 1 d . . . . .
O1 O 0.6033(3) 0.2463(3) 0.1701(13) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.612963 0.278260 0.187069 0.152 Uiso 1 1 d R U . . .
H1B H 0.625823 0.239410 0.207899 0.152 Uiso 1 1 d R U . . .
O9 O 0.5432(3) 0.2528(3) 0.3979(9) 0.079(3) Uani 1 1 d . . . . .
O10 O 0.5824(4) 0.3114(4) 0.2645(14) 0.115 Uani 1 1 d . . . . .
O11 O 0.5277(4) 0.3063(4) 0.0034(13) 0.126 Uani 1 1 d . . . . .
H11A H 0.532270 0.283451 0.009146 0.190 Uiso 1 1 d R U . . .
H11B H 0.554020 0.330831 -0.000264 0.190 Uiso 1 1 d R U . . .
O12 O 0.5522(10) 0.4012(12) 0.943(2) 0.41(2) Uani 1 1 d . . . . .
H12A H 0.557003 0.380129 0.911222 0.616 Uiso 1 1 d R U . . .
H12B H 0.577113 0.427209 0.939342 0.616 Uiso 1 1 d R U . . .
O13 O 0.666667 0.333333 0.745(8) 0.45(4) Uani 1 3 d S T P . .
H13A H 0.650230 0.344870 0.771018 0.681 Uiso 0.3333 1 d R U P . .
H13B H 0.663600 0.312610 0.802628 0.681 Uiso 0.3333 1 d R U P . .
Zn1 Zn 0.36082(3) 0.10110(3) 0.27277(8) 0.0237(2) Uani 1 1 d . . . . .
Zn2 Zn 0.53442(3) 0.20144(3) 0.27653(10) 0.0332(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
C1 N1 1.312(12) . ?
C1 C2 1.417(14) . ?
C2 C3 1.366(13) . ?
C3 C4 1.405(14) . ?
C3 C29 1.483(11) . ?
C4 C5 1.379(14) . ?
C5 N1 1.345(12) . ?
C6 N2 1.332(12) . ?
C6 C7 1.357(13) 3_665 ?
C7 C8 1.385(13) . ?
C8 C9 1.387(13) . ?
C8 C20 1.467(11) . ?
C9 C10 1.377(12) 2_655 ?
C10 N2 1.333(11) . ?
C11 C12 1.314(12) . ?
C11 N3 1.371(11) . ?
C12 N4 1.398(10) . ?
C13 N4 1.328(10) . ?
C13 N3 1.336(10) . ?
C14 C15 1.370(11) . ?
C14 C19 1.371(12) . ?
C14 N4 1.435(10) . ?
C15 C16 1.395(12) . ?
C16 C17 1.364(12) . ?
C17 C18 1.384(12) . ?
C17 N5 1.417(10) . ?
C18 C19 1.385(12) . ?
C20 C21 1.400(12) . ?
C20 C25 1.400(12) . ?
C21 C22 1.387(12) . ?
C22 C23 1.380(11) . ?
C23 C24 1.394(12) . ?
C23 N5 1.428(10) . ?
C24 C25 1.386(12) . ?
C26 C27 1.379(12) . ?
C26 C31 1.383(12) . ?
C26 N5 1.412(10) . ?
C27 C28 1.371(12) 5_544 ?
C28 C29 1.374(13) . ?
C29 C30 1.399(12) . ?
C30 C31 1.387(11) 9_655 ?
C32 C37 1.362(12) 6_554 ?
C32 C33 1.394(12) 6_554 ?
C32 C38 1.502(12) . ?
C33 C34 1.388(11) . ?
C34 C35 1.403(11) . ?
C34 C39 1.503(11) . ?
C35 C36 1.388(11) . ?
C35 C40 1.493(11) 8_544 ?
C36 C37 1.385(12) . ?
C38 O7 1.251(12) . ?
C38 O6 1.262(12) . ?
C39 O3 1.223(10) . ?
C39 O2 1.294(10) . ?
C40 O5 1.234(9) . ?
C40 O4 1.276(10) . ?
N1 Zn2 2.053(7) . ?
N2 Zn1 2.022(7) . ?
N3 Zn1 1.971(7) . ?
N6 O9 1.190(14) . ?
N6 O10 1.255(14) . ?
O2 Zn1 1.949(6) . ?
O4 Zn1 1.988(5) . ?
O5 Zn2 2.099(6) . ?
O6 Zn2 2.072(7) . ?
O1 Zn2 2.260(10) . ?
O9 Zn2 1.965(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.4(9) . . ?
C3 C2 C1 119.3(9) . . ?
C2 C3 C4 116.7(8) . . ?
C2 C3 C29 123.0(8) . . ?
C4 C3 C29 120.3(8) . . ?
C5 C4 C3 119.5(9) . . ?
N1 C5 C4 124.2(9) . . ?
N2 C6 C7 123.1(8) . 3_665 ?
C6 C7 C8 121.8(9) 2_655 . ?
C7 C8 C9 114.7(8) . . ?
C7 C8 C20 122.4(8) . . ?
C9 C8 C20 122.9(8) . . ?
C10 C9 C8 120.7(8) 2_655 . ?
N2 C10 C9 123.2(9) . 3_665 ?
C12 C11 N3 111.0(8) . . ?
C11 C12 N4 106.1(7) . . ?
N4 C13 N3 110.9(7) . . ?
C15 C14 C19 120.0(8) . . ?
C15 C14 N4 119.7(7) . . ?
C19 C14 N4 120.3(7) . . ?
C14 C15 C16 120.3(8) . . ?
C17 C16 C15 119.9(8) . . ?
C16 C17 C18 119.6(7) . . ?
C16 C17 N5 120.6(7) . . ?
C18 C17 N5 119.8(7) . . ?
C17 C18 C19 120.5(8) . . ?
C14 C19 C18 119.7(8) . . ?
C21 C20 C25 116.7(7) . . ?
C21 C20 C8 122.1(8) . . ?
C25 C20 C8 121.1(8) . . ?
C22 C21 C20 122.3(8) . . ?
C23 C22 C21 119.9(8) . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 N5 119.7(7) . . ?
C24 C23 N5 121.1(7) . . ?
C25 C24 C23 120.6(8) . . ?
C24 C25 C20 121.3(8) . . ?
C27 C26 C31 118.5(7) . . ?
C27 C26 N5 122.0(8) . . ?
C31 C26 N5 119.4(8) . . ?
C28 C27 C26 121.3(8) 5_544 . ?
C27 C28 C29 121.4(8) 9_655 . ?
C28 C29 C30 117.6(8) . . ?
C28 C29 C3 122.0(8) . . ?
C30 C29 C3 120.4(8) . . ?
C31 C30 C29 121.0(8) 9_655 . ?
C26 C31 C30 120.2(8) . 5_544 ?
C37 C32 C33 118.9(8) 6_554 6_554 ?
C37 C32 C38 121.2(8) 6_554 . ?
C33 C32 C38 119.8(8) 6_554 . ?
C34 C33 C32 120.9(7) . 8_545 ?
C33 C34 C35 119.3(7) . . ?
C33 C34 C39 120.8(7) . . ?
C35 C34 C39 119.9(7) . . ?
C36 C35 C34 119.4(7) . . ?
C36 C35 C40 118.3(7) . 8_544 ?
C34 C35 C40 122.1(7) . 8_544 ?
C37 C36 C35 119.8(8) . . ?
C32 C37 C36 121.7(8) 8_545 . ?
O7 C38 O6 121.6(9) . . ?
O7 C38 C32 119.7(9) . . ?
O6 C38 C32 118.6(9) . . ?
O3 C39 O2 123.3(7) . . ?
O3 C39 C34 121.4(7) . . ?
O2 C39 C34 115.3(7) . . ?
O5 C40 O4 122.7(7) . . ?
O5 C40 C35 122.3(7) . 6 ?
O4 C40 C35 114.9(7) . 6 ?
C1 N1 C5 115.8(8) . . ?
C1 N1 Zn2 123.2(6) . . ?
C5 N1 Zn2 120.3(6) . . ?
C6 N2 C10 116.5(7) . . ?
C6 N2 Zn1 121.4(6) . . ?
C10 N2 Zn1 121.7(6) . . ?
C13 N3 C11 105.0(7) . . ?
C13 N3 Zn1 123.7(5) . . ?
C11 N3 Zn1 128.6(6) . . ?
C13 N4 C12 106.9(6) . . ?
C13 N4 C14 126.2(7) . . ?
C12 N4 C14 126.8(7) . . ?
C26 N5 C17 119.5(6) . . ?
C26 N5 C23 119.7(6) . . ?
C17 N5 C23 117.6(7) . . ?
O9 N6 O10 122.6(12) . . ?
C39 O2 Zn1 112.1(5) . . ?
C40 O4 Zn1 124.6(5) . . ?
C40 O5 Zn2 144.0(5) . . ?
C38 O6 Zn2 98.5(6) . . ?
N6 O9 Zn2 131.2(8) . . ?
O2 Zn1 N3 118.4(3) . . ?
O2 Zn1 O4 95.4(2) . . ?
N3 Zn1 O4 102.7(2) . . ?
O2 Zn1 N2 108.6(3) . . ?
N3 Zn1 N2 121.7(3) . . ?
O4 Zn1 N2 105.2(3) . . ?
O9 Zn2 N1 102.8(4) . . ?
O9 Zn2 O6 108.3(3) . . ?
N1 Zn2 O6 146.7(3) . . ?
O9 Zn2 O5 92.5(3) . . ?
N1 Zn2 O5 99.4(3) . . ?
O6 Zn2 O5 91.0(2) . . ?
O9 Zn2 O1 91.6(4) . . ?
N1 Zn2 O1 86.5(3) . . ?
O6 Zn2 O1 81.1(3) . . ?
O5 Zn2 O1 171.9(3) . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.086

