# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1536031'
_audit_update_record             
;
2017-03-05 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H26 N6 O9 Zn2, C20 H13 N3 O4.34 Zn, 1.66(O)'
_chemical_formula_sum            'C60 H39 N9 O15 Zn3'
_chemical_formula_weight         1322.11

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_HALL  '-C 2yc'

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

_cell_length_a                   19.604(4)
_cell_length_b                   28.079(6)
_cell_length_c                   32.670(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.47(3)
_cell_angle_gamma                90.00
_cell_volume                     17929(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.74

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5376
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_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_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84732
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15810
_reflns_number_gt                10978
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0698P)²+107.1174P] 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_number_reflns         15810
_refine_ls_number_parameters     851
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.109
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26239(3) 0.512546(17) 0.029799(14) 0.02222(14) Uani 1 1 d . . .
Zn2 Zn 0.27158(3) 0.515169(17) 0.121152(14) 0.02101(14) Uani 1 1 d . . .
Zn3 Zn 0.49500(3) 0.978914(16) 0.204243(14) 0.01974(14) Uani 1 1 d . . .
C1 C 0.3518(2) 0.58315(16) 0.07828(14) 0.0255(10) Uani 1 1 d . . .
C2 C 0.3896(3) 0.62906(18) 0.07986(18) 0.0413(13) Uani 1 1 d . A .
C3 C 0.4088(4) 0.6502(3) 0.1176(2) 0.077(2) Uani 1 1 d . . .
H3 H 0.4007 0.6341 0.1424 0.093 Uiso 1 1 calc R . .
C4 C 0.4396(5) 0.6945(3) 0.1191(4) 0.110(4) Uani 1 1 d . A .
H4 H 0.4491 0.7096 0.1449 0.132 Uiso 1 1 calc R . .
C5 C 0.4565(4) 0.7171(3) 0.0844(4) 0.086(3) Uani 1 1 d U . .
C6 C 0.4411(4) 0.6954(3) 0.0478(3) 0.088(3) Uani 1 1 d . A .
H6 H 0.4545 0.7105 0.0237 0.106 Uiso 1 1 calc R . .
C7 C 0.4063(3) 0.6519(2) 0.0440(2) 0.0541(17) Uani 1 1 d . . .
H7 H 0.3945 0.6383 0.0178 0.065 Uiso 1 1 calc R A .
C8 C 0.5451(3) 0.8279(2) 0.0862(3) 0.0591(19) Uani 1 1 d . . .
C9 C 0.5596(3) 0.8567(2) 0.1202(2) 0.0603(19) Uani 1 1 d . A .
H9 H 0.5407 0.8496 0.1454 0.072 Uiso 1 1 calc R . .
C10 C 0.6016(3) 0.89557(19) 0.11714(17) 0.0423(13) Uani 1 1 d . . .
H10 H 0.6129 0.9147 0.1407 0.051 Uiso 1 1 calc R A .
C11 C 0.6278(2) 0.90726(16) 0.08024(15) 0.0312(11) Uani 1 1 d . A .
C12 C 0.6130(4) 0.8789(2) 0.0460(2) 0.0581(17) Uani 1 1 d . . .
H12 H 0.6312 0.8859 0.0205 0.070 Uiso 1 1 calc R A .
C13 C 0.5697(4) 0.8390(2) 0.0504(3) 0.077(2) Uani 1 1 d . A .
H13 H 0.5578 0.8195 0.0272 0.093 Uiso 1 1 calc R . .
C14 C 0.6767(2) 0.94832(15) 0.07804(13) 0.0248(10) Uani 1 1 d . . .
C15 C 0.1783(2) 0.58216(16) 0.06918(14) 0.0268(10) Uani 1 1 d . . .
C16 C 0.1370(2) 0.62689(16) 0.06680(13) 0.0283(10) Uani 1 1 d . . .
C17 C 0.1149(3) 0.64669(18) 0.02911(16) 0.0372(12) Uani 1 1 d . . .
H17 H 0.1250 0.6311 0.0045 0.045 Uiso 1 1 calc R . .
C18 C 0.0789(3) 0.6884(2) 0.02713(19) 0.0529(16) Uani 1 1 d . . .
H18 H 0.0651 0.7020 0.0012 0.064 Uiso 1 1 calc R . .
C19 C 0.0625(4) 0.7107(2) 0.0627(2) 0.066(2) Uani 1 1 d . C .
C20 C 0.0811(4) 0.6900(2) 0.1001(2) 0.078(2) Uani 1 1 d . . .
H20 H 0.0680 0.7042 0.1247 0.093 Uiso 1 1 calc R . .
C21 C 0.1185(4) 0.6489(2) 0.10180(18) 0.065(2) Uani 1 1 d . . .
H21 H 0.1320 0.6352 0.1278 0.078 Uiso 1 1 calc R . .
C22 C -0.0233(4) 0.8219(2) 0.0802(3) 0.0660(19) Uani 1 1 d . . .
C23 C -0.0514(4) 0.8380(3) 0.0420(2) 0.079(2) Uani 1 1 d . . .
H23 H -0.0443 0.8210 0.0175 0.095 Uiso 1 1 calc R . .
C24 C -0.0899(4) 0.8794(2) 0.0409(2) 0.0602(18) Uani 1 1 d . . .
H24 H -0.1101 0.8907 0.0153 0.072 Uiso 1 1 calc R . .
C25 C -0.0991(3) 0.90406(18) 0.07604(15) 0.0336(11) Uani 1 1 d . . .
C26 C -0.0685(3) 0.8878(2) 0.11298(19) 0.0597(18) Uani 1 1 d . . .
H26 H -0.0747 0.9049 0.1375 0.072 Uiso 1 1 calc R . .
C27 C -0.0293(4) 0.8470(3) 0.1148(2) 0.076(2) Uani 1 1 d . . .
H27 H -0.0068 0.8368 0.1400 0.091 Uiso 1 1 calc R . .
C28 C -0.1436(2) 0.94737(17) 0.07499(15) 0.0301(11) Uani 1 1 d . . .
C29 C 0.3201(3) 0.5429(2) 0.20593(14) 0.0417(13) Uani 1 1 d . . .
H29 H 0.3488 0.5638 0.1921 0.050 Uiso 1 1 calc R . .
C30 C 0.3243(3) 0.5437(2) 0.24782(15) 0.0502(16) Uani 1 1 d . . .
H30 H 0.3559 0.5643 0.2625 0.060 Uiso 1 1 calc R . .
C31 C 0.2821(3) 0.51425(19) 0.26906(14) 0.0366(12) Uani 1 1 d . . .
C32 C 0.2378(3) 0.48447(19) 0.24566(14) 0.0368(12) Uani 1 1 d . . .
H32 H 0.2082 0.4635 0.2587 0.044 Uiso 1 1 calc R . .
C33 C 0.2372(3) 0.48549(17) 0.20366(14) 0.0329(11) Uani 1 1 d . . .
H33 H 0.2066 0.4649 0.1882 0.039 Uiso 1 1 calc R . .
C34 C 0.2848(3) 0.5159(2) 0.31420(15) 0.0460(14) Uani 1 1 d . . .
H34 H 0.3155 0.5380 0.3278 0.055 Uiso 1 1 calc R . .
C35 C 0.2477(3) 0.4892(2) 0.33728(15) 0.0462(14) Uani 1 1 d . . .
H35 H 0.2156 0.4679 0.3238 0.055 Uiso 1 1 calc R . .
C36 C 0.2528(3) 0.49014(19) 0.38215(14) 0.0388(12) Uani 1 1 d . . .
C37 C 0.2768(4) 0.5291(2) 0.40505(17) 0.064(2) Uani 1 1 d . . .
H37 H 0.2899 0.5572 0.3916 0.077 Uiso 1 1 calc R . .
C38 C 0.2815(4) 0.5270(2) 0.44730(15) 0.0539(17) Uani 1 1 d . . .
H38 H 0.3013 0.5530 0.4626 0.065 Uiso 1 1 calc R . .
C39 C 0.2340(3) 0.45215(18) 0.44563(14) 0.0336(11) Uani 1 1 d . . .
H39 H 0.2187 0.4250 0.4597 0.040 Uiso 1 1 calc R . .
C40 C 0.2297(3) 0.4516(2) 0.40343(15) 0.0394(13) Uani 1 1 d . . .
H40 H 0.2108 0.4247 0.3889 0.047 Uiso 1 1 calc R . .
C41 C 0.4137(2) 0.90902(15) 0.24444(13) 0.0218(9) Uani 1 1 d . . .
C42 C 0.3753(3) 0.86349(17) 0.24197(15) 0.0340(11) Uani 1 1 d . B .
C43 C 0.3613(6) 0.8408(3) 0.2044(2) 0.108(4) Uani 1 1 d . . .
H43 H 0.3734 0.8556 0.1799 0.129 Uiso 1 1 calc R . .
C44 C 0.3299(6) 0.7968(3) 0.2027(3) 0.114(3) Uani 1 1 d U B .
H44 H 0.3239 0.7803 0.1774 0.137 Uiso 1 1 calc R . .
C45 C 0.3077(4) 0.7773(2) 0.2370(3) 0.077(2) Uani 1 1 d U . .
C46 C 0.3231(4) 0.7975(3) 0.2729(3) 0.083(3) Uani 1 1 d . B .
H46 H 0.3108 0.7825 0.2973 0.099 Uiso 1 1 calc R . .
C47 C 0.3572(4) 0.8403(2) 0.27488(19) 0.063(2) Uani 1 1 d . . .
H47 H 0.3685 0.8540 0.3011 0.076 Uiso 1 1 calc R B .
C48 C 0.2227(4) 0.6640(3) 0.2374(4) 0.085(3) Uani 1 1 d U . .
C49 C 0.2055(4) 0.6371(3) 0.2076(3) 0.091(3) Uani 1 1 d . B .
H49 H 0.2227 0.6445 0.1820 0.109 Uiso 1 1 calc R . .
C50 C 0.1635(3) 0.5975(2) 0.2090(2) 0.0617(19) Uani 1 1 d . . .
H50 H 0.1516 0.5791 0.1851 0.074 Uiso 1 1 calc R B .
C51 C 0.1392(3) 0.58565(18) 0.24708(18) 0.0410(13) Uani 1 1 d . B .
C52 C 0.1579(3) 0.6128(2) 0.2814(2) 0.0642(19) Uani 1 1 d . . .
H52 H 0.1429 0.6042 0.3074 0.077 Uiso 1 1 calc R B .
C53 C 0.1990(4) 0.6530(3) 0.2777(4) 0.103(4) Uani 1 1 d . B .
H53 H 0.2112 0.6727 0.3007 0.124 Uiso 1 1 calc R . .
C54 C 0.0906(2) 0.54443(15) 0.24895(14) 0.0254(10) Uani 1 1 d . . .
C55 C 0.4507(3) 0.95121(18) 0.11860(14) 0.0340(11) Uani 1 1 d . . .
H55 H 0.4235 0.9288 0.1318 0.041 Uiso 1 1 calc R . .
C56 C 0.4463(3) 0.95243(19) 0.07627(14) 0.0361(12) Uani 1 1 d . . .
H56 H 0.4166 0.9311 0.0610 0.043 Uiso 1 1 calc R . .
C57 C 0.4852(3) 0.98495(18) 0.05601(14) 0.0324(11) Uani 1 1 d . . .
C58 C 0.5292(3) 1.01425(19) 0.08041(14) 0.0392(13) Uani 1 1 d . . .
H58 H 0.5579 1.0364 0.0680 0.047 Uiso 1 1 calc R . .
C59 C 0.5307(3) 1.01081(17) 0.12282(13) 0.0314(11) Uani 1 1 d . . .
H59 H 0.5608 1.0311 0.1390 0.038 Uiso 1 1 calc R . .
C60 C 0.4801(3) 0.98738(18) 0.01124(14) 0.0346(12) Uani 1 1 d . . .
H60 H 0.4450 0.9691 -0.0030 0.042 Uiso 1 1 calc R . .
N1 N 0.4923(7) 0.7593(7) 0.0718(5) 0.068(6) Uani 0.58(4) 1 d P A 1
N2 N 0.5018(6) 0.7885(7) 0.0991(5) 0.053(4) Uani 0.58(4) 1 d P A 1
N1A N 0.4901(8) 0.7625(9) 0.1061(4) 0.043(6) Uani 0.42(4) 1 d P A 2
N2A N 0.5095(9) 0.7828(8) 0.0737(5) 0.030(6) Uani 0.42(4) 1 d P A 2
N3 N 0.0248(4) 0.7537(3) 0.0578(2) 0.093(3) Uani 1 1 d . . .
N4 N 0.0149(3) 0.7772(2) 0.0852(3) 0.085(2) Uani 1 1 d . C .
N5 N 0.27764(19) 0.51416(13) 0.18325(11) 0.0263(8) Uani 1 1 d . . .
N6 N 0.2586(2) 0.48878(13) 0.46759(11) 0.0287(9) Uani 1 1 d . . .
N7 N 0.2741(8) 0.7324(6) 0.2505(4) 0.024(5) Uani 0.32(2) 1 d PU B 1
N8 N 0.2633(7) 0.7008(5) 0.2209(4) 0.025(5) Uani 0.32(2) 1 d PU B 1
N7A N 0.2668(8) 0.7329(7) 0.2242(5) 0.120(5) Uani 0.68(2) 1 d PU B 2
N8A N 0.2559(6) 0.7111(4) 0.2541(3) 0.076(4) Uani 0.68(2) 1 d PU B 2
N9 N 0.4919(2) 0.98036(13) 0.14193(10) 0.0258(8) Uani 1 1 d . . .
O1 O 0.34369(19) 0.56378(12) 0.11215(10) 0.0404(9) Uani 1 1 d . . .
O2 O 0.32917(18) 0.56846(12) 0.04428(10) 0.0347(8) Uani 1 1 d . . .
O3 O 0.69497(17) 0.96790(12) 0.11148(9) 0.0334(8) Uani 1 1 d . . .
O4 O 0.69604(18) 0.95913(11) 0.04378(10) 0.0352(8) Uani 1 1 d . . .
O5 O 0.4844(8) 0.7822(4) 0.1386(2) 0.079(5) Uani 0.85(3) 1 d P A 1
O5A O 0.526(4) 0.7660(17) 0.1399(14) 0.074(16) Uani 0.15(3) 1 d PU A 2
O6 O 0.20259(19) 0.56881(12) 0.10416(10) 0.0389(9) Uani 1 1 d . . .
O7 O 0.18716(17) 0.56100(12) 0.03628(10) 0.0344(8) Uani 1 1 d . . .
O8 O -0.0352(6) 0.7461(4) 0.0211(3) 0.103(3) Uani 0.55 1 d PU C 1
O8A O 0.0076(7) 0.7585(5) 0.1279(4) 0.102(4) Uani 0.45 1 d PU C 2
O9 O -0.16212(19) 0.96170(12) 0.10820(10) 0.0392(8) Uani 1 1 d . . .
O10 O -0.16085(19) 0.96519(12) 0.04046(10) 0.0379(8) Uani 1 1 d . . .
O11 O 0.42014(18) 0.93077(11) 0.21055(10) 0.0342(8) Uani 1 1 d . . .
O12 O 0.43756(18) 0.92270(12) 0.27871(10) 0.0347(8) Uani 1 1 d . . .
O13 O 0.3000(9) 0.7025(4) 0.1892(4) 0.102(5) Uani 0.66(2) 1 d PU B 1
O13A O 0.2515(14) 0.7228(8) 0.1809(5) 0.081(8) Uani 0.34(2) 1 d PU B 2
O14 O 0.07111(17) 0.53327(11) 0.28303(9) 0.0334(8) Uani 1 1 d . . .
O15 O 0.07230(17) 0.52497(12) 0.21540(10) 0.0331(8) 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
Zn1 O10 2.018(3) 3_545 ?
Zn1 N6 2.028(4) 6_565 ?
Zn1 O7 2.030(3) . ?
Zn1 O4 2.060(3) 3_445 ?
Zn1 O2 2.075(3) . ?
Zn1 Zn2 2.9768(9) . ?
Zn2 O1 2.003(3) . ?
Zn2 O3 2.011(3) 3_445 ?
Zn2 N5 2.023(4) . ?
Zn2 O9 2.052(3) 3_545 ?
Zn2 O6 2.071(3) . ?
Zn3 O15 2.004(3) 3 ?
Zn3 O11 2.018(3) . ?
Zn3 N9 2.032(3) . ?
Zn3 O14 2.065(3) 4 ?
Zn3 O12 2.106(3) 2_655 ?
Zn3 Zn3 2.9809(11) 2_655 ?
C1 O2 1.235(5) . ?
C1 O1 1.254(5) . ?
C1 C2 1.486(7) . ?
C2 C3 1.393(9) . ?
C2 C7 1.397(8) . ?
C3 C4 1.384(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.354(13) . ?
C5 N1 1.45(2) . ?
C5 N1A 1.58(2) . ?
C6 C7 1.400(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.333(11) . ?
C8 C9 1.385(10) . ?
C8 N2 1.477(18) . ?
C8 N2A 1.49(3) . ?
C9 C10 1.377(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(7) . ?
C11 C14 1.504(6) . ?
C12 C13 1.421(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O4 1.247(5) . ?
C14 O3 1.250(5) . ?
C15 O7 1.252(5) . ?
C15 O6 1.260(6) . ?
C15 C16 1.493(6) . ?
C16 C21 1.373(7) . ?
C16 C17 1.389(7) . ?
C17 C18 1.366(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(9) . ?
C19 N3 1.417(8) . ?
C20 C21 1.364(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.346(10) . ?
C22 C23 1.399(10) . ?
C22 N4 1.464(8) . ?
C23 C24 1.385(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(8) . ?
C25 C28 1.495(7) . ?
C26 C27 1.376(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O9 1.238(6) . ?
C28 O10 1.256(6) . ?
C29 N5 1.341(6) . ?
C29 C30 1.365(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(7) . ?
C31 C34 1.472(6) . ?
C32 C33 1.372(6) . ?
C32 H32 0.9500 . ?
C33 N5 1.343(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.322(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.462(7) . ?
C35 H35 0.9500 . ?
C36 C40 1.382(7) . ?
C36 C37 1.386(8) . ?
C37 C38 1.377(7) . ?
C37 H37 0.9500 . ?
C38 N6 1.356(6) . ?
C38 H38 0.9500 . ?
C39 N6 1.323(6) . ?
C39 C40 1.375(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 O12 1.240(5) . ?
C41 O11 1.279(5) . ?
C41 C42 1.483(6) . ?
C42 C47 1.328(7) . ?
C42 C43 1.391(8) . ?
C43 C44 1.378(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.348(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.317(11) . ?
C45 N7 1.507(19) . ?
C45 N7A 1.523(16) . ?
C46 C47 1.375(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.258(13) . ?
C48 N8 1.435(16) . ?
C48 C53 1.462(14) . ?
C48 N8A 1.554(15) . ?
C49 C50 1.385(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.407(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(8) . ?
C51 C54 1.504(7) . ?
C52 C53 1.399(10) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 O14 1.245(5) . ?
C54 O15 1.252(5) . ?
C55 N9 1.344(6) . ?
C55 C56 1.379(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.391(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(7) . ?
C57 C60 1.460(6) . ?
C58 C59 1.387(6) . ?
C58 H58 0.9500 . ?
C59 N9 1.332(6) . ?
C59 H59 0.9500 . ?
C60 C60 1.319(9) 5_675 ?
C60 H60 0.9500 . ?
N1 N2 1.22(3) . ?
N2 O5 1.372(19) . ?
N1A O5A 1.26(4) . ?
N1A N2A 1.29(4) . ?
N3 N4 1.143(9) . ?
N3 O8 1.626(13) . ?
N4 O8A 1.508(15) . ?
N6 Zn1 2.028(4) 6_566 ?
N7 N8 1.32(3) . ?
N8 O13 1.306(14) . ?
N7A N8A 1.18(2) . ?
N7A O13A 1.45(2) . ?
O3 Zn2 2.011(3) 3 ?
O4 Zn1 2.060(3) 3 ?
O9 Zn2 2.052(3) 3_455 ?
O10 Zn1 2.018(3) 3_455 ?
O12 Zn3 2.106(3) 2_655 ?
O14 Zn3 2.065(3) 4_545 ?
O15 Zn3 2.004(3) 3_445 ?

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
O10 Zn1 N6 97.46(15) 3_545 6_565 ?
O10 Zn1 O7 164.12(13) 3_545 . ?
N6 Zn1 O7 98.41(14) 6_565 . ?
O10 Zn1 O4 87.55(14) 3_545 3_445 ?
N6 Zn1 O4 103.54(14) 6_565 3_445 ?
O7 Zn1 O4 89.34(14) . 3_445 ?
O10 Zn1 O2 90.60(15) 3_545 . ?
N6 Zn1 O2 102.47(14) 6_565 . ?
O7 Zn1 O2 85.39(14) . . ?
O4 Zn1 O2 153.95(13) 3_445 . ?
O10 Zn1 Zn2 81.79(10) 3_545 . ?
N6 Zn1 Zn2 178.61(12) 6_565 . ?
O7 Zn1 Zn2 82.34(10) . . ?
O4 Zn1 Zn2 77.62(9) 3_445 . ?
O2 Zn1 Zn2 76.40(9) . . ?
O1 Zn2 O3 162.50(13) . 3_445 ?
O1 Zn2 N5 99.77(15) . . ?
O3 Zn2 N5 97.65(14) 3_445 . ?
O1 Zn2 O9 90.16(15) . 3_545 ?
O3 Zn2 O9 87.82(15) 3_445 3_545 ?
N5 Zn2 O9 102.01(15) . 3_545 ?
O1 Zn2 O6 85.33(15) . . ?
O3 Zn2 O6 88.49(15) 3_445 . ?
N5 Zn2 O6 105.37(14) . . ?
O9 Zn2 O6 152.62(14) 3_545 . ?
O1 Zn2 Zn1 81.84(10) . . ?
O3 Zn2 Zn1 80.79(9) 3_445 . ?
N5 Zn2 Zn1 177.78(11) . . ?
O9 Zn2 Zn1 76.40(10) 3_545 . ?
O6 Zn2 Zn1 76.23(9) . . ?
O15 Zn3 O11 163.66(13) 3 . ?
O15 Zn3 N9 97.61(14) 3 . ?
O11 Zn3 N9 98.65(14) . . ?
O15 Zn3 O14 87.94(14) 3 4 ?
O11 Zn3 O14 90.10(14) . 4 ?
N9 Zn3 O14 102.51(14) . 4 ?
O15 Zn3 O12 89.15(14) 3 2_655 ?
O11 Zn3 O12 85.27(14) . 2_655 ?
N9 Zn3 O12 104.42(14) . 2_655 ?
O14 Zn3 O12 153.06(12) 4 2_655 ?
O15 Zn3 Zn3 80.09(9) 3 2_655 ?
O11 Zn3 Zn3 83.63(9) . 2_655 ?
N9 Zn3 Zn3 177.65(11) . 2_655 ?
O14 Zn3 Zn3 77.96(9) 4 2_655 ?
O12 Zn3 Zn3 75.16(9) 2_655 2_655 ?
O2 C1 O1 126.0(4) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 116.3(4) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 119.9(5) . . ?
C7 C2 C1 121.2(5) . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 121.7(9) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 N1 101.2(11) . . ?
C4 C5 N1 140.4(12) . . ?
C6 C5 N1A 144.7(11) . . ?
C4 C5 N1A 97.1(11) . . ?
N1 C5 N1A 43.5(7) . . ?
C5 C6 C7 123.0(8) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C2 C7 C6 118.1(7) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C13 C8 C9 120.2(6) . . ?
C13 C8 N2 132.8(10) . . ?
C9 C8 N2 107.0(9) . . ?
C13 C8 N2A 98.8(9) . . ?
C9 C8 N2A 141.0(9) . . ?
N2 C8 N2A 34.1(5) . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.0(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 C14 119.8(5) . . ?
C10 C11 C14 120.2(4) . . ?
C11 C12 C13 117.4(6) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C8 C13 C12 122.2(7) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O4 C14 O3 126.2(4) . . ?
O4 C14 C11 117.9(4) . . ?
O3 C14 C11 115.8(4) . . ?
O7 C15 O6 124.7(4) . . ?
O7 C15 C16 117.7(4) . . ?
O6 C15 C16 117.6(4) . . ?
C21 C16 C17 118.3(5) . . ?
C21 C16 C15 120.9(4) . . ?
C17 C16 C15 120.9(4) . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 N3 124.1(6) . . ?
C18 C19 N3 116.4(6) . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 121.6(6) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C27 C22 C23 121.6(6) . . ?
C27 C22 N4 115.6(7) . . ?
C23 C22 N4 122.8(7) . . ?
C24 C23 C22 118.1(6) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 C28 120.5(5) . . ?
C26 C25 C28 120.1(5) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C22 C27 C26 119.1(7) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O9 C28 O10 125.5(5) . . ?
O9 C28 C25 117.0(4) . . ?
O10 C28 C25 117.4(4) . . ?
N5 C29 C30 123.3(5) . . ?
N5 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 116.9(4) . . ?
C32 C31 C34 122.8(5) . . ?
C30 C31 C34 120.3(5) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N5 C33 C32 123.3(4) . . ?
N5 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C31 125.1(5) . . ?
C35 C34 H34 117.5 . . ?
C31 C34 H34 117.5 . . ?
C34 C35 C36 124.3(5) . . ?
C34 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C40 C36 C37 117.2(4) . . ?
C40 C36 C35 119.3(5) . . ?
C37 C36 C35 123.4(5) . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
N6 C38 C37 121.6(5) . . ?
N6 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
N6 C39 C40 123.0(4) . . ?
N6 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C36 119.9(5) . . ?
C39 C40 H40 120.1 . . ?
C36 C40 H40 120.1 . . ?
O12 C41 O11 125.3(4) . . ?
O12 C41 C42 118.1(4) . . ?
O11 C41 C42 116.6(4) . . ?
C47 C42 C43 116.3(5) . . ?
C47 C42 C41 123.0(5) . . ?
C43 C42 C41 120.5(5) . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.2(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 119.9(6) . . ?
C46 C45 N7 99.9(8) . . ?
C44 C45 N7 139.6(9) . . ?
C46 C45 N7A 132.4(9) . . ?
C44 C45 N7A 107.7(9) . . ?
N7 C45 N7A 33.0(6) . . ?
C45 C46 C47 119.7(7) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 123.3(6) . . ?
C42 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C49 C48 N8 105.4(10) . . ?
C49 C48 C53 119.0(7) . . ?
N8 C48 C53 135.6(10) . . ?
C49 C48 N8A 149.7(9) . . ?
N8 C48 N8A 44.7(6) . . ?
C53 C48 N8A 91.0(9) . . ?
C48 C49 C50 125.6(9) . . ?
C48 C49 H49 117.2 . . ?
C50 C49 H49 117.2 . . ?
C49 C50 C51 117.5(8) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 H50 121.3 . . ?
C52 C51 C50 120.1(6) . . ?
C52 C51 C54 121.3(5) . . ?
C50 C51 C54 118.5(5) . . ?
C51 C52 C53 119.5(8) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 118.4(8) . . ?
C52 C53 H53 120.8 . . ?
C48 C53 H53 120.8 . . ?
O14 C54 O15 125.9(4) . . ?
O14 C54 C51 118.0(4) . . ?
O15 C54 C51 116.1(4) . . ?
N9 C55 C56 122.8(4) . . ?
N9 C55 H55 118.6 . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C57 119.9(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 116.9(4) . . ?
C56 C57 C60 120.7(4) . . ?
C58 C57 C60 122.4(4) . . ?
C59 C58 C57 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
N9 C59 C58 123.0(4) . . ?
N9 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
C60 C60 C57 125.8(6) 5_675 . ?
C60 C60 H60 117.1 5_675 . ?
C57 C60 H60 117.1 . . ?
N2 N1 C5 113.1(19) . . ?
N1 N2 O5 125(2) . . ?
N1 N2 C8 111(2) . . ?
O5 N2 C8 123.8(12) . . ?
O5A N1A N2A 120(4) . . ?
O5A N1A C5 130(3) . . ?
N2A N1A C5 97.4(16) . . ?
N1A N2A C8 108(2) . . ?
N4 N3 C19 121.4(7) . . ?
N4 N3 O8 119.8(7) . . ?
C19 N3 O8 108.2(7) . . ?
N3 N4 C22 121.5(8) . . ?
N3 N4 O8A 124.0(8) . . ?
C22 N4 O8A 108.6(8) . . ?
C29 N5 C33 116.9(4) . . ?
C29 N5 Zn2 122.1(3) . . ?
C33 N5 Zn2 121.0(3) . . ?
C39 N6 C38 118.1(4) . . ?
C39 N6 Zn1 120.8(3) . 6_566 ?
C38 N6 Zn1 121.1(3) . 6_566 ?
N8 N7 C45 113.3(12) . . ?
O13 N8 N7 119.4(16) . . ?
O13 N8 C48 132.9(13) . . ?
N7 N8 C48 105.6(12) . . ?
N8A N7A O13A 131.6(16) . . ?
N8A N7A C45 108.9(14) . . ?
O13A N7A C45 119.4(13) . . ?
N7A N8A C48 104.4(12) . . ?
C59 N9 C55 117.7(4) . . ?
C59 N9 Zn3 120.6(3) . . ?
C55 N9 Zn3 121.7(3) . . ?
C1 O1 Zn2 124.4(3) . . ?
C1 O2 Zn1 129.4(3) . . ?
C14 O3 Zn2 126.0(3) . 3 ?
C14 O4 Zn1 128.1(3) . 3 ?
C15 O6 Zn2 130.7(3) . . ?
C15 O7 Zn1 123.9(3) . . ?
C28 O9 Zn2 130.7(3) . 3_455 ?
C28 O10 Zn1 124.2(3) . 3_455 ?
C41 O11 Zn3 122.0(3) . . ?
C41 O12 Zn3 131.0(3) . 2_655 ?
C54 O14 Zn3 127.4(3) . 4_545 ?
C54 O15 Zn3 127.0(3) . 3_445 ?

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
O10 Zn1 Zn2 O1 85.83(16) 3_545 . . . ?
N6 Zn1 Zn2 O1 29(5) 6_565 . . . ?
O7 Zn1 Zn2 O1 -93.88(15) . . . . ?
O4 Zn1 Zn2 O1 175.11(15) 3_445 . . . ?
O2 Zn1 Zn2 O1 -6.80(15) . . . . ?
O10 Zn1 Zn2 O3 -96.30(15) 3_545 . . 3_445 ?
N6 Zn1 Zn2 O3 -154(5) 6_565 . . 3_445 ?
O7 Zn1 Zn2 O3 83.99(15) . . . 3_445 ?
O4 Zn1 Zn2 O3 -7.02(14) 3_445 . . 3_445 ?
O2 Zn1 Zn2 O3 171.08(14) . . . 3_445 ?
O10 Zn1 Zn2 N5 -51(3) 3_545 . . . ?
N6 Zn1 Zn2 N5 -108(5) 6_565 . . . ?
O7 Zn1 Zn2 N5 130(3) . . . . ?
O4 Zn1 Zn2 N5 39(3) 3_445 . . . ?
O2 Zn1 Zn2 N5 -143(3) . . . . ?
O10 Zn1 Zn2 O9 -6.32(15) 3_545 . . 3_545 ?
N6 Zn1 Zn2 O9 -64(5) 6_565 . . 3_545 ?
O7 Zn1 Zn2 O9 173.97(15) . . . 3_545 ?
O4 Zn1 Zn2 O9 82.96(15) 3_445 . . 3_545 ?
O2 Zn1 Zn2 O9 -98.95(15) . . . 3_545 ?
O10 Zn1 Zn2 O6 172.99(15) 3_545 . . . ?
N6 Zn1 Zn2 O6 116(5) 6_565 . . . ?
O7 Zn1 Zn2 O6 -6.72(15) . . . . ?
O4 Zn1 Zn2 O6 -97.73(15) 3_445 . . . ?
O2 Zn1 Zn2 O6 80.37(15) . . . . ?
O2 C1 C2 C3 172.0(6) . . . . ?
O1 C1 C2 C3 -5.3(8) . . . . ?
O2 C1 C2 C7 -7.8(7) . . . . ?
O1 C1 C2 C7 174.9(5) . . . . ?
C7 C2 C3 C4 4.4(11) . . . . ?
C1 C2 C3 C4 -175.4(7) . . . . ?
C2 C3 C4 C5 -4.8(14) . . . . ?
C3 C4 C5 C6 1.4(15) . . . . ?
C3 C4 C5 N1 -173.4(12) . . . . ?
C3 C4 C5 N1A -178.2(10) . . . . ?
C4 C5 C6 C7 2.5(13) . . . . ?
N1 C5 C6 C7 179.1(8) . . . . ?
N1A C5 C6 C7 -178.2(12) . . . . ?
C3 C2 C7 C6 -0.7(9) . . . . ?
C1 C2 C7 C6 179.1(5) . . . . ?
C5 C6 C7 C2 -2.9(11) . . . . ?
C13 C8 C9 C10 -2.5(10) . . . . ?
N2 C8 C9 C10 177.7(7) . . . . ?
N2A C8 C9 C10 174.5(10) . . . . ?
C8 C9 C10 C11 2.1(9) . . . . ?
C9 C10 C11 C12 -1.6(9) . . . . ?
C9 C10 C11 C14 -176.7(5) . . . . ?
C10 C11 C12 C13 1.3(9) . . . . ?
C14 C11 C12 C13 176.4(5) . . . . ?
C9 C8 C13 C12 2.3(11) . . . . ?
N2 C8 C13 C12 -177.9(9) . . . . ?
N2A C8 C13 C12 -175.8(8) . . . . ?
C11 C12 C13 C8 -1.7(11) . . . . ?
C12 C11 C14 O4 8.7(7) . . . . ?
C10 C11 C14 O4 -176.2(5) . . . . ?
C12 C11 C14 O3 -170.1(5) . . . . ?
C10 C11 C14 O3 5.0(7) . . . . ?
O7 C15 C16 C21 172.4(6) . . . . ?
O6 C15 C16 C21 -8.7(8) . . . . ?
O7 C15 C16 C17 -6.1(7) . . . . ?
O6 C15 C16 C17 172.8(5) . . . . ?
C21 C16 C17 C18 3.5(9) . . . . ?
C15 C16 C17 C18 -178.1(5) . . . . ?
C16 C17 C18 C19 -1.7(9) . . . . ?
C17 C18 C19 C20 -1.7(11) . . . . ?
C17 C18 C19 N3 -179.8(7) . . . . ?
C18 C19 C20 C21 3.2(13) . . . . ?
N3 C19 C20 C21 -178.8(8) . . . . ?
C19 C20 C21 C16 -1.4(13) . . . . ?
C17 C16 C21 C20 -1.9(11) . . . . ?
C15 C16 C21 C20 179.6(7) . . . . ?
C27 C22 C23 C24 -4.1(13) . . . . ?
N4 C22 C23 C24 176.4(7) . . . . ?
C22 C23 C24 C25 1.0(12) . . . . ?
C23 C24 C25 C26 1.1(10) . . . . ?
C23 C24 C25 C28 -176.9(6) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C28 C25 C26 C27 177.8(6) . . . . ?
C23 C22 C27 C26 5.0(13) . . . . ?
N4 C22 C27 C26 -175.5(7) . . . . ?
C25 C26 C27 C22 -2.8(12) . . . . ?
C24 C25 C28 O9 164.3(5) . . . . ?
C26 C25 C28 O9 -13.8(8) . . . . ?
C24 C25 C28 O10 -13.5(8) . . . . ?
C26 C25 C28 O10 168.5(5) . . . . ?
N5 C29 C30 C31 -1.2(10) . . . . ?
C29 C30 C31 C32 1.0(9) . . . . ?
C29 C30 C31 C34 -178.1(6) . . . . ?
C30 C31 C32 C33 -0.4(8) . . . . ?
C34 C31 C32 C33 178.7(5) . . . . ?
C31 C32 C33 N5 0.0(8) . . . . ?
C32 C31 C34 C35 1.8(10) . . . . ?
C30 C31 C34 C35 -179.1(6) . . . . ?
C31 C34 C35 C36 177.7(5) . . . . ?
C34 C35 C36 C40 -159.1(6) . . . . ?
C34 C35 C36 C37 24.3(10) . . . . ?
C40 C36 C37 C38 4.7(10) . . . . ?
C35 C36 C37 C38 -178.7(6) . . . . ?
C36 C37 C38 N6 -4.9(11) . . . . ?
N6 C39 C40 C36 1.3(9) . . . . ?
C37 C36 C40 C39 -3.0(9) . . . . ?
C35 C36 C40 C39 -179.8(5) . . . . ?
O12 C41 C42 C47 9.5(8) . . . . ?
O11 C41 C42 C47 -171.2(6) . . . . ?
O12 C41 C42 C43 -164.9(7) . . . . ?
O11 C41 C42 C43 14.4(9) . . . . ?
C47 C42 C43 C44 0.5(14) . . . . ?
C41 C42 C43 C44 175.3(9) . . . . ?
C42 C43 C44 C45 5.2(17) . . . . ?
C43 C44 C45 C46 -8.1(17) . . . . ?
C43 C44 C45 N7 -177.9(13) . . . . ?
C43 C44 C45 N7A 172.0(12) . . . . ?
C44 C45 C46 C47 5.1(15) . . . . ?
N7 C45 C46 C47 178.4(9) . . . . ?
N7A C45 C46 C47 -175.1(12) . . . . ?
C43 C42 C47 C46 -3.6(12) . . . . ?
C41 C42 C47 C46 -178.3(7) . . . . ?
C45 C46 C47 C42 0.9(14) . . . . ?
N8 C48 C49 C50 -177.4(8) . . . . ?
C53 C48 C49 C50 1.9(14) . . . . ?
N8A C48 C49 C50 -168.7(14) . . . . ?
C48 C49 C50 C51 -1.6(12) . . . . ?
C49 C50 C51 C52 -0.7(9) . . . . ?
C49 C50 C51 C54 176.8(6) . . . . ?
C50 C51 C52 C53 2.3(10) . . . . ?
C54 C51 C52 C53 -175.1(6) . . . . ?
C51 C52 C53 C48 -2.0(11) . . . . ?
C49 C48 C53 C52 -0.1(13) . . . . ?
N8 C48 C53 C52 179.0(10) . . . . ?
N8A C48 C53 C52 175.2(8) . . . . ?
C52 C51 C54 O14 -4.8(8) . . . . ?
C50 C51 C54 O14 177.7(5) . . . . ?
C52 C51 C54 O15 173.8(5) . . . . ?
C50 C51 C54 O15 -3.7(7) . . . . ?
N9 C55 C56 C57 -0.2(8) . . . . ?
C55 C56 C57 C58 1.9(8) . . . . ?
C55 C56 C57 C60 -178.8(5) . . . . ?
C56 C57 C58 C59 -1.8(8) . . . . ?
C60 C57 C58 C59 178.8(5) . . . . ?
C57 C58 C59 N9 0.2(8) . . . . ?
C56 C57 C60 C60 -171.6(7) . . . 5_675 ?
C58 C57 C60 C60 7.7(11) . . . 5_675 ?
C6 C5 N1 N2 168.8(11) . . . . ?
C4 C5 N1 N2 -16(2) . . . . ?
N1A C5 N1 N2 -9.0(10) . . . . ?
C5 N1 N2 O5 3(2) . . . . ?
C5 N1 N2 C8 173.4(8) . . . . ?
C13 C8 N2 N1 6.7(17) . . . . ?
C9 C8 N2 N1 -173.5(11) . . . . ?
N2A C8 N2 N1 3.0(13) . . . . ?
C13 C8 N2 O5 176.8(12) . . . . ?
C9 C8 N2 O5 -3.5(16) . . . . ?
N2A C8 N2 O5 173(2) . . . . ?
C6 C5 N1A O5A -143(5) . . . . ?
C4 C5 N1A O5A 36(5) . . . . ?
N1 C5 N1A O5A -139(5) . . . . ?
C6 C5 N1A N2A -3(2) . . . . ?
C4 C5 N1A N2A 176.7(10) . . . . ?
N1 C5 N1A N2A 1.2(11) . . . . ?
O5A N1A N2A C8 -34(4) . . . . ?
C5 N1A N2A C8 -179.1(8) . . . . ?
C13 C8 N2A N1A 170.9(10) . . . . ?
C9 C8 N2A N1A -6.5(17) . . . . ?
N2 C8 N2A N1A -11.9(11) . . . . ?
C20 C19 N3 N4 10.1(14) . . . . ?
C18 C19 N3 N4 -171.9(9) . . . . ?
C20 C19 N3 O8 -134.3(9) . . . . ?
C18 C19 N3 O8 43.7(10) . . . . ?
C19 N3 N4 C22 179.3(7) . . . . ?
O8 N3 N4 C22 -40.2(13) . . . . ?
C19 N3 N4 O8A -30.8(15) . . . . ?
O8 N3 N4 O8A 109.6(10) . . . . ?
C27 C22 N4 N3 -177.8(9) . . . . ?
C23 C22 N4 N3 1.7(13) . . . . ?
C27 C22 N4 O8A 28.3(10) . . . . ?
C23 C22 N4 O8A -152.2(9) . . . . ?
C30 C29 N5 C33 0.8(8) . . . . ?
C30 C29 N5 Zn2 178.6(5) . . . . ?
C32 C33 N5 C29 -0.2(8) . . . . ?
C32 C33 N5 Zn2 -178.0(4) . . . . ?
O1 Zn2 N5 C29 2.5(4) . . . . ?
O3 Zn2 N5 C29 -175.9(4) 3_445 . . . ?
O9 Zn2 N5 C29 94.7(4) 3_545 . . . ?
O6 Zn2 N5 C29 -85.3(4) . . . . ?
Zn1 Zn2 N5 C29 139(3) . . . . ?
O1 Zn2 N5 C33 -179.8(4) . . . . ?
O3 Zn2 N5 C33 1.8(4) 3_445 . . . ?
O9 Zn2 N5 C33 -87.6(4) 3_545 . . . ?
O6 Zn2 N5 C33 92.4(4) . . . . ?
Zn1 Zn2 N5 C33 -44(3) . . . . ?
C40 C39 N6 C38 -1.2(8) . . . . ?
C40 C39 N6 Zn1 179.3(4) . . . 6_566 ?
C37 C38 N6 C39 3.0(9) . . . . ?
C37 C38 N6 Zn1 -177.5(5) . . . 6_566 ?
C46 C45 N7 N8 -169.1(12) . . . . ?
C44 C45 N7 N8 2(2) . . . . ?
N7A C45 N7 N8 19.8(15) . . . . ?
C45 N7 N8 O13 23(2) . . . . ?
C45 N7 N8 C48 -171.8(10) . . . . ?
C49 C48 N8 O13 -25(2) . . . . ?
C53 C48 N8 O13 155.8(16) . . . . ?
N8A C48 N8 O13 161(2) . . . . ?
C49 C48 N8 N7 172.1(10) . . . . ?
C53 C48 N8 N7 -7.0(18) . . . . ?
N8A C48 N8 N7 -1.6(10) . . . . ?
C46 C45 N7A N8A -11(2) . . . . ?
C44 C45 N7A N8A 169.2(13) . . . . ?
N7 C45 N7A N8A 1.3(13) . . . . ?
C46 C45 N7A O13A 172.4(18) . . . . ?
C44 C45 N7A O13A -8(2) . . . . ?
N7 C45 N7A O13A -176(3) . . . . ?
O13A N7A N8A C48 3(3) . . . . ?
C45 N7A N8A C48 -173.0(10) . . . . ?
C49 C48 N8A N7A 7(2) . . . . ?
N8 C48 N8A N7A 18.6(12) . . . . ?
C53 C48 N8A N7A -165.2(12) . . . . ?
C58 C59 N9 C55 1.5(7) . . . . ?
C58 C59 N9 Zn3 -178.1(4) . . . . ?
C56 C55 N9 C59 -1.4(8) . . . . ?
C56 C55 N9 Zn3 178.1(4) . . . . ?
O15 Zn3 N9 C59 -6.4(4) 3 . . . ?
O11 Zn3 N9 C59 175.2(4) . . . . ?
O14 Zn3 N9 C59 83.2(4) 4 . . . ?
O12 Zn3 N9 C59 -97.5(4) 2_655 . . . ?
Zn3 Zn3 N9 C59 -18(3) 2_655 . . . ?
O15 Zn3 N9 C55 174.1(4) 3 . . . ?
O11 Zn3 N9 C55 -4.3(4) . . . . ?
O14 Zn3 N9 C55 -96.3(4) 4 . . . ?
O12 Zn3 N9 C55 83.0(4) 2_655 . . . ?
Zn3 Zn3 N9 C55 162(3) 2_655 . . . ?
O2 C1 O1 Zn2 -17.8(7) . . . . ?
C2 C1 O1 Zn2 159.2(3) . . . . ?
O3 Zn2 O1 C1 7.3(8) 3_445 . . . ?
N5 Zn2 O1 C1 -167.3(4) . . . . ?
O9 Zn2 O1 C1 90.5(4) 3_545 . . . ?
O6 Zn2 O1 C1 -62.4(4) . . . . ?
Zn1 Zn2 O1 C1 14.3(4) . . . . ?
O1 C1 O2 Zn1 7.2(7) . . . . ?
C2 C1 O2 Zn1 -169.8(3) . . . . ?
O10 Zn1 O2 C1 -78.6(4) 3_545 . . . ?
N6 Zn1 O2 C1 -176.3(4) 6_565 . . . ?
O7 Zn1 O2 C1 86.0(4) . . . . ?
O4 Zn1 O2 C1 7.1(6) 3_445 . . . ?
Zn2 Zn1 O2 C1 2.8(4) . . . . ?
O4 C14 O3 Zn2 -10.5(7) . . . 3 ?
C11 C14 O3 Zn2 168.2(3) . . . 3 ?
O3 C14 O4 Zn1 -1.0(7) . . . 3 ?
C11 C14 O4 Zn1 -179.7(3) . . . 3 ?
O7 C15 O6 Zn2 7.6(7) . . . . ?
C16 C15 O6 Zn2 -171.2(3) . . . . ?
O1 Zn2 O6 C15 85.4(4) . . . . ?
O3 Zn2 O6 C15 -78.2(4) 3_445 . . . ?
N5 Zn2 O6 C15 -175.8(4) . . . . ?
O9 Zn2 O6 C15 4.1(6) 3_545 . . . ?
Zn1 Zn2 O6 C15 2.6(4) . . . . ?
O6 C15 O7 Zn1 -17.9(7) . . . . ?
C16 C15 O7 Zn1 160.9(3) . . . . ?
O10 Zn1 O7 C15 13.4(8) 3_545 . . . ?
N6 Zn1 O7 C15 -164.4(4) 6_565 . . . ?
O4 Zn1 O7 C15 92.0(4) 3_445 . . . ?
O2 Zn1 O7 C15 -62.5(4) . . . . ?
Zn2 Zn1 O7 C15 14.4(4) . . . . ?
O10 C28 O9 Zn2 3.2(8) . . . 3_455 ?
C25 C28 O9 Zn2 -174.3(3) . . . 3_455 ?
O9 C28 O10 Zn1 -13.2(7) . . . 3_455 ?
C25 C28 O10 Zn1 164.3(3) . . . 3_455 ?
O12 C41 O11 Zn3 20.7(6) . . . . ?
C42 C41 O11 Zn3 -158.5(3) . . . . ?
O15 Zn3 O11 C41 -11.9(7) 3 . . . ?
N9 Zn3 O11 C41 162.4(3) . . . . ?
O14 Zn3 O11 C41 -94.9(4) 4 . . . ?
O12 Zn3 O11 C41 58.6(4) 2_655 . . . ?
Zn3 Zn3 O11 C41 -17.0(3) 2_655 . . . ?
O11 C41 O12 Zn3 -8.2(7) . . . 2_655 ?
C42 C41 O12 Zn3 171.0(3) . . . 2_655 ?
O15 C54 O14 Zn3 1.5(7) . . . 4_545 ?
C51 C54 O14 Zn3 180.0(3) . . . 4_545 ?
O14 C54 O15 Zn3 11.9(7) . . . 3_445 ?
C51 C54 O15 Zn3 -166.5(3) . . . 3_445 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.091
