# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_yz2-35c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
' (C40 H20 N2 O10 ZN2), 2.5(C3 H7 N O), 1.25(H2 O) '
_chemical_formula_sum            'C47.50 H40 N4.50 O13.75 Zn2'
_chemical_formula_weight         1024.58

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   P2(1)/c

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

_cell_length_a                   13.8166(7)
_cell_length_b                   21.7847(12)
_cell_length_c                   20.1414(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.312(1)
_cell_angle_gamma                90.00
_cell_volume                     5899.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6239
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.21

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2106
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59805
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         28.30
_reflns_number_total             14630
_reflns_number_gt                9773
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+27.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14630
_refine_ls_number_parameters     387
_refine_ls_number_restraints     809
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2197
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.000
_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 0.8419 0.5156 0.1587 0.014 Uani 1 1 d U . .
Zn2 Zn 0.6294 0.4856 0.1280 0.014 Uani 1 1 d U . .
O1 O 0.8392 0.4652 0.2432 0.021 Uani 1 1 d U . .
O2 O 0.6821 0.4316 0.2102 0.022 Uani 1 1 d U . .
O3 O 0.8181 0.0679 0.6072 0.023 Uani 1 1 d U . .
O4 O 0.6552 0.0839 0.5670 0.021 Uani 1 1 d U . .
O5 O 0.5656 0.2645 0.3741 0.062 Uani 1 1 d U . .
O6 O 0.7892 0.5587 0.0678 0.022 Uani 1 1 d U . .
O7 O 0.6245 0.5457 0.0508 0.021 Uani 1 1 d U . .
O8 O 0.6672 0.9397 -0.3081 0.027 Uani 1 1 d U . .
O9 O 0.8236 0.9060 -0.2916 0.026 Uani 1 1 d U . .
O10 O 0.9042 0.7077 -0.1187 0.043 Uani 1 1 d U . .
C1 C 0.7674 0.4316 0.2488 0.020 Uani 1 1 d U . .
C2 C 0.7850 0.3857 0.3062 0.025 Uani 1 1 d U . .
C3 C 0.8812 0.3751 0.3444 0.032 Uani 1 1 d U . .
H3 H 0.9344 0.3992 0.3358 0.038 Uiso 1 1 calc R . .
C4 C 0.9012(4) 0.3305(3) 0.3944(3) 0.0364(13) Uani 1 1 d U . .
H4 H 0.9671 0.3230 0.4197 0.044 Uiso 1 1 calc R . .
C5 C 0.8208(4) 0.2969(3) 0.4064(3) 0.0304(11) Uani 1 1 d U . .
C6 C 0.8188(4) 0.2450(2) 0.4536(3) 0.0297(11) Uani 1 1 d U . .
C7 C 0.8941(4) 0.2146(3) 0.4984(3) 0.0356(13) Uani 1 1 d U . .
H7 H 0.9616 0.2264 0.5034 0.043 Uiso 1 1 calc R . .
C8 C 0.8686(4) 0.1663(2) 0.5359(3) 0.0293(11) Uani 1 1 d U . .
H8 H 0.9196 0.1442 0.5662 0.035 Uiso 1 1 calc R . .
C9 C 0.7697(3) 0.1493(2) 0.5301(2) 0.0209(9) Uani 1 1 d U . .
C10 C 0.7455(3) 0.0964(2) 0.5714(2) 0.0185(9) Uani 1 1 d U . .
C11 C 0.6937(4) 0.1802(2) 0.4849(3) 0.0254(10) Uani 1 1 d U . .
H11 H 0.6262 0.1688 0.4804 0.031 Uiso 1 1 calc R . .
C12 C 0.7188(4) 0.2277(2) 0.4470(3) 0.0269(11) Uani 1 1 d U . .
C13 C 0.6544(4) 0.2665(3) 0.3934(3) 0.0336(12) Uani 1 1 d U . .
C14 C 0.7251(4) 0.3085(3) 0.3694(3) 0.0308(12) Uani 1 1 d U . .
C15 C 0.7060(4) 0.3523(2) 0.3189(3) 0.0300(11) Uani 1 1 d U . .
H15 H 0.6401 0.3594 0.2932 0.036 Uiso 1 1 calc R . .
C16 C 0.7007(3) 0.5699(2) 0.0377(2) 0.0184(9) Uani 1 1 d U . .
C17 C 0.6843(3) 0.6163(2) -0.0184(2) 0.0186(9) Uani 1 1 d U . .
C18 C 0.5878(3) 0.6379(2) -0.0456(3) 0.0227(10) Uani 1 1 d U . .
H18 H 0.5339 0.6215 -0.0294 0.027 Uiso 1 1 calc R . .
C19 C 0.5695(3) 0.6830(2) -0.0957(3) 0.0254(10) Uani 1 1 d U . .
H19 H 0.5038 0.6973 -0.1140 0.031 Uiso 1 1 calc R . .
C20 C 0.6496(3) 0.7067(2) -0.1185(3) 0.0248(10) Uani 1 1 d U . .
C21 C 0.6549(4) 0.7559(2) -0.1668(3) 0.0280(11) Uani 1 1 d U . .
C22 C 0.5807(4) 0.7928(3) -0.2053(3) 0.0360(13) Uani 1 1 d U . .
H22 H 0.5127 0.7865 -0.2051 0.043 Uiso 1 1 calc R . .
C23 C 0.6094(4) 0.8391(3) -0.2440(3) 0.0334(12) Uani 1 1 d U . .
H23 H 0.5600 0.8651 -0.2703 0.040 Uiso 1 1 calc R . .
C24 C 0.7093(4) 0.8487(2) -0.2454(3) 0.0272(11) Uani 1 1 d U . .
C25 C 0.7354(4) 0.9019(2) -0.2847(2) 0.0225(9) Uani 1 1 d U . .
C26 C 0.7827(4) 0.8099(2) -0.2091(3) 0.0266(10) Uani 1 1 d U . .
H26 H 0.8503 0.8149 -0.2111 0.032 Uiso 1 1 calc R . .
C27 C 0.7551(3) 0.7641(2) -0.1704(3) 0.0244(10) Uani 1 1 d U . .
C28 C 0.8168(4) 0.7177(2) -0.1252(3) 0.0274(11) Uani 1 1 d U . .
C29 C 0.7465(3) 0.6835(2) -0.0916(3) 0.0229(10) Uani 1 1 d U . .
C30 C 0.7648(3) 0.6395(2) -0.0422(2) 0.0215(9) Uani 1 1 d U . .
H30 H 0.8304 0.6249 -0.0243 0.026 Uiso 1 1 calc R . .
N1 N 0.4856(3) 0.48723(18) 0.13210(19) 0.0189(7) Uani 1 1 d U . .
C31 C 0.4216(3) 0.5253(2) 0.0907(2) 0.0218(9) Uani 1 1 d U . .
H31 H 0.4441 0.5489 0.0575 0.026 Uiso 1 1 calc R . .
C32 C 0.3237(3) 0.5307(2) 0.0957(2) 0.0202(9) Uani 1 1 d U . .
H32 H 0.2796 0.5571 0.0656 0.024 Uiso 1 1 calc R . .
C33 C 0.2898(3) 0.4975(2) 0.1450(2) 0.0207(9) Uani 1 1 d U . .
C34 C 0.3562(3) 0.4586(2) 0.1870(3) 0.0255(10) Uani 1 1 d U . .
H34 H 0.3353 0.4345 0.2205 0.031 Uiso 1 1 calc R . .
C35 C 0.4526(3) 0.4550(2) 0.1796(3) 0.0239(10) Uani 1 1 d U . .
H35 H 0.4978 0.4287 0.2092 0.029 Uiso 1 1 calc R . .
N2A N -0.0122(2) 0.51377(19) 0.1607(2) 0.0200(8) Uiso 0.799(6) 1 d PGU . 1
C36A C 0.0403(3) 0.45978(15) 0.1803(2) 0.0237(13) Uiso 0.799(6) 1 d PGU . 1
H36A H 0.0087 0.4261 0.1965 0.028 Uiso 0.799(6) 1 calc PR . 1
C37A C 0.1390(3) 0.45507(15) 0.1760(2) 0.0244(13) Uiso 0.799(6) 1 d PGU . 1
H37A H 0.1749 0.4182 0.1893 0.029 Uiso 0.799(6) 1 calc PR . 1
C38A C 0.1852(2) 0.50435(19) 0.1521(2) 0.0197(10) Uiso 0.799(6) 1 d PGU . 1
C39A C 0.1328(3) 0.55833(16) 0.1326(2) 0.0311(15) Uiso 0.799(6) 1 d PGU . 1
H39A H 0.1644 0.5920 0.1163 0.037 Uiso 0.799(6) 1 calc PR . 1
C40A C 0.0341(3) 0.56304(15) 0.1369(2) 0.0320(15) Uiso 0.799(6) 1 d PGU . 1
H40A H -0.0018 0.5999 0.1235 0.038 Uiso 0.799(6) 1 calc PR . 1
N2B N -0.0130(9) 0.5132(8) 0.1541(8) 0.0200(8) Uiso 0.201(6) 1 d PGU . 2
C36B C 0.0607(13) 0.5023(9) 0.2127(6) 0.035(5) Uiso 0.201(6) 1 d PGU . 2
H36B H 0.0438 0.4994 0.2557 0.041 Uiso 0.201(6) 1 calc PR . 2
C37B C 0.1591(11) 0.4958(9) 0.2084(7) 0.041(6) Uiso 0.201(6) 1 d PGU . 2
H37B H 0.2095 0.4884 0.2484 0.050 Uiso 0.201(6) 1 calc PR . 2
C38B C 0.1839(9) 0.5002(9) 0.1454(9) 0.0197(10) Uiso 0.201(6) 1 d PGU . 2
C39B C 0.1102(12) 0.5110(8) 0.0869(7) 0.030(5) Uiso 0.201(6) 1 d PGU . 2
H39B H 0.1271 0.5140 0.0438 0.036 Uiso 0.201(6) 1 calc PR . 2
C40B C 0.0117(10) 0.5175(8) 0.0912(7) 0.026(5) Uiso 0.201(6) 1 d PGU . 2
H40B H -0.0386 0.5249 0.0512 0.031 Uiso 0.201(6) 1 calc PR . 2
O11A O 0.3503(15) 0.7363(9) 0.3119(10) 0.105(4) Uiso 0.40 1 d PU . .
C41 C 0.2782(9) 0.7611(6) 0.3218(6) 0.106(4) Uiso 1 1 d U . .
H41 H 0.2849 0.7916 0.3562 0.127 Uiso 1 1 calc R . .
N3 N 0.1825(7) 0.7454(4) 0.2828(5) 0.101(3) Uiso 1 1 d U . .
C42 C 0.1714(13) 0.6964(8) 0.2324(8) 0.165(6) Uiso 1 1 d U . .
H42A H 0.1008 0.6914 0.2102 0.247 Uiso 1 1 calc R . .
H42B H 0.1971 0.6580 0.2550 0.247 Uiso 1 1 calc R . .
H42C H 0.2087 0.7068 0.1980 0.247 Uiso 1 1 calc R . .
C43 C 0.0956(8) 0.7759(5) 0.2929(6) 0.101(3) Uiso 1 1 d U . .
H43A H 0.0367 0.7588 0.2617 0.151 Uiso 1 1 calc R . .
H43B H 0.1003 0.8199 0.2838 0.151 Uiso 1 1 calc R . .
H43C H 0.0900 0.7700 0.3401 0.151 Uiso 1 1 calc R . .
O11B O 0.084(2) 0.6984(12) 0.1876(13) 0.105(4) Uiso 0.30 1 d PU . .
O11C O 0.277(2) 0.6764(12) 0.2233(13) 0.105(4) Uiso 0.30 1 d PU . .
O12 O 0.7272(6) 0.8555(4) 0.2216(4) 0.108(2) Uiso 1 1 d U . .
C44 C 0.6830(8) 0.8143(5) 0.1782(5) 0.088(3) Uiso 1 1 d U . .
H44 H 0.6132 0.8081 0.1704 0.106 Uiso 1 1 calc R . .
N4 N 0.7385(7) 0.7805(4) 0.1445(5) 0.094(3) Uiso 1 1 d U . .
C45 C 0.8446(13) 0.7851(9) 0.1561(9) 0.190(7) Uiso 1 1 d U . .
H45A H 0.8685 0.7568 0.1256 0.285 Uiso 1 1 calc R . .
H45B H 0.8749 0.7744 0.2036 0.285 Uiso 1 1 calc R . .
H45C H 0.8630 0.8272 0.1471 0.285 Uiso 1 1 calc R . .
C46 C 0.6835(8) 0.7389(5) 0.0972(5) 0.089(3) Uiso 1 1 d U . .
H46A H 0.7284 0.7167 0.0744 0.134 Uiso 1 1 calc R . .
H46B H 0.6341 0.7613 0.0632 0.134 Uiso 1 1 calc R . .
H46C H 0.6497 0.7096 0.1211 0.134 Uiso 1 1 calc R . .
O13 O 0.8736(10) 0.6799(6) 0.4900(6) 0.092(4) Uiso 0.50 1 d PDU . .
C47 C 0.8320(11) 0.6297(7) 0.4667(9) 0.237(15) Uiso 0.50 1 d PDU . .
H47 H 0.7696 0.6196 0.4761 0.284 Uiso 0.50 1 calc PR . .
N5 N 0.8711(16) 0.5919(7) 0.4308(9) 0.289(15) Uiso 0.50 1 d PDU . .
C48 C 0.9652(19) 0.6032(12) 0.4140(16) 0.210(16) Uiso 0.50 1 d PDU . .
H48A H 0.9808 0.5692 0.3863 0.315 Uiso 0.50 1 calc PR . .
H48B H 1.0174 0.6065 0.4560 0.315 Uiso 0.50 1 calc PR . .
H48C H 0.9617 0.6415 0.3881 0.315 Uiso 0.50 1 calc PR . .
C49 C 0.819(2) 0.5361(10) 0.4063(17) 0.27(2) Uiso 0.50 1 d PDU . .
H49A H 0.8580 0.5130 0.3795 0.401 Uiso 0.50 1 calc PR . .
H49B H 0.7540 0.5460 0.3776 0.401 Uiso 0.50 1 calc PR . .
H49C H 0.8113 0.5111 0.4451 0.401 Uiso 0.50 1 calc PR . .
O1WA O 0.4510 0.6636 0.4685 0.194 Uiso 0.25 1 d PD A 1
H1W1 H 0.4887 0.6338 0.4847 0.041 Uiso 0.25 1 d PD B 1
H1W2 H 0.3907 0.6539 0.4661 0.007 Uiso 0.25 1 d PD C 1
O1WB O 0.3183 0.6301 0.4710 0.168 Uiso 0.25 1 d PD D 2
H1W3 H 0.2887 0.6520 0.4376 0.369 Uiso 0.25 1 d PD E 2
H1W4 H 0.2792 0.6022 0.4789 0.069 Uiso 0.25 1 d PD F 2
O2WA O 0.3920 0.5538 0.3349 0.205 Uiso 0.25 1 d PDU G 1
H2W1 H 0.3508 0.5274 0.3429 0.005 Uiso 0.25 1 d PD H 1
H2W2 H 0.4498 0.5381 0.3425 0.002 Uiso 0.25 1 d PD I 1
O2WB O 0.3537 0.6089 0.2853 0.202 Uiso 0.25 1 d PDU J 2
H2W3 H 0.3997 0.5847 0.3048 0.042 Uiso 0.25 1 d PD K 2
H2W4 H 0.3084 0.6101 0.3075 0.123 Uiso 0.25 1 d PD L 2
O2WC O 0.5865 0.5084 0.3537 0.231 Uiso 0.25 1 d PD M 3
H2W5 H 0.5307 0.5262 0.3493 0.032 Uiso 0.25 1 d PD N 3
H2W6 H 0.6254 0.5193 0.3909 0.235 Uiso 0.25 1 d PD O 3


_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 N2A 2.008(3) 1_655 ?
Zn1 O9 2.0236 4_576 ?
Zn1 N2B 2.028(12) 1_655 ?
Zn1 O1 2.0332 . ?
Zn1 O6 2.0357 . ?
Zn1 O3 2.0825 4_565 ?
Zn1 Zn2 2.9316 . ?
Zn2 N1 2.008(3) . ?
Zn2 O7 2.0193 . ?
Zn2 O2 2.0259 . ?
Zn2 O4 2.0314 4_565 ?
Zn2 O8 2.0657 4_576 ?
O1 C1 1.2589 . ?
O2 C1 1.2539 . ?
O3 C10 1.256(4) . ?
O3 Zn1 2.0825 4_566 ?
O4 C10 1.261(4) . ?
O4 Zn2 2.0314 4_566 ?
O5 C13 1.199(5) . ?
O6 C16 1.258(4) . ?
O7 C16 1.260(4) . ?
O8 C25 1.258(5) . ?
O8 Zn2 2.0657 4_575 ?
O9 C25 1.260(5) . ?
O9 Zn1 2.0236 4_575 ?
O10 C28 1.204(5) . ?
C1 C2 1.5056 . ?
C2 C15 1.384(5) . ?
C2 C3 1.3934 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C14 1.384(7) . ?
C5 C6 1.483(7) . ?
C6 C7 1.380(7) . ?
C6 C12 1.408(7) . ?
C7 C8 1.388(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C11 1.394(7) . ?
C9 C10 1.504(6) . ?
C11 C12 1.378(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.492(7) . ?
C13 C14 1.497(7) . ?
C14 C15 1.375(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.493(6) . ?
C17 C18 1.400(6) . ?
C17 C30 1.403(6) . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9500 . ?
C20 C29 1.416(6) . ?
C20 C21 1.460(7) . ?
C21 C22 1.391(7) . ?
C21 C27 1.414(6) . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(7) . ?
C23 H23 0.9500 . ?
C24 C26 1.391(7) . ?
C24 C25 1.495(6) . ?
C26 C27 1.372(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.491(7) . ?
C28 C29 1.503(6) . ?
C29 C30 1.363(6) . ?
C30 H30 0.9500 . ?
N1 C35 1.349(6) . ?
N1 C31 1.352(6) . ?
C31 C32 1.383(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(6) . ?
C33 C38B 1.467(12) . ?
C33 C38A 1.492(5) . ?
C34 C35 1.376(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N2A C36A 1.3900 . ?
N2A C40A 1.3900 . ?
N2A Zn1 2.008(3) 1_455 ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
N2B C36B 1.3900 . ?
N2B C40B 1.3900 . ?
N2B Zn1 2.028(12) 1_455 ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
O11A C41 1.19(2) . ?
C41 N3 1.414(14) . ?
C41 H41 0.9500 . ?
N3 C43 1.427(13) . ?
N3 C42 1.458(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O12 C44 1.303(12) . ?
C44 N4 1.355(12) . ?
C44 H44 0.9500 . ?
N4 C46 1.404(12) . ?
N4 C45 1.434(17) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O13 C47 1.274(4) . ?
C47 N5 1.294(9) . ?
C47 H47 0.9500 . ?
N5 C49 1.438(5) . ?
N5 C48 1.439(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O1WA H1W1 0.8500 . ?
O1WA H1W2 0.8500 . ?
O1WB H1W2 1.1511 . ?
O1WB H1W3 0.8502 . ?
O1WB H1W4 0.8521 . ?
O2WA H2W1 0.8500 . ?
O2WA H2W2 0.8500 . ?
O2WA H2W3 0.9277 . ?
O2WB H2W3 0.8501 . ?
O2WB H2W4 0.8503 . ?
O2WC H2W5 0.8500 . ?
O2WC H2W6 0.8500 . ?

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
N2A Zn1 O9 104.29(12) 1_655 4_576 ?
N2A Zn1 N2B 3.7(5) 1_655 1_655 ?
O9 Zn1 N2B 106.4(5) 4_576 1_655 ?
N2A Zn1 O1 100.60(11) 1_655 . ?
O9 Zn1 O1 90.7 4_576 . ?
N2B Zn1 O1 103.4(5) 1_655 . ?
N2A Zn1 O6 100.22(11) 1_655 . ?
O9 Zn1 O6 89.9 4_576 . ?
N2B Zn1 O6 97.1(4) 1_655 . ?
O1 Zn1 O6 158.4 . . ?
N2A Zn1 O3 91.99(12) 1_655 4_565 ?
O9 Zn1 O3 163.7 4_576 4_565 ?
N2B Zn1 O3 89.9(5) 1_655 4_565 ?
O1 Zn1 O3 85.0 . 4_565 ?
O6 Zn1 O3 88.4 . 4_565 ?
N2A Zn1 Zn2 162.18(12) 1_655 . ?
O9 Zn1 Zn2 93.4 4_576 . ?
N2B Zn1 Zn2 159.5(5) 1_655 . ?
O1 Zn1 Zn2 81.1 . . ?
O6 Zn1 Zn2 77.2 . . ?
O3 Zn1 Zn2 70.4 4_565 . ?
N1 Zn2 O7 99.33(11) . . ?
N1 Zn2 O2 98.57(11) . . ?
O7 Zn2 O2 161.3 . . ?
N1 Zn2 O4 110.51(11) . 4_565 ?
O7 Zn2 O4 89.9 . 4_565 ?
O2 Zn2 O4 88.9 . 4_565 ?
N1 Zn2 O8 94.11(11) . 4_576 ?
O7 Zn2 O8 85.9 . 4_576 ?
O2 Zn2 O8 87.6 . 4_576 ?
O4 Zn2 O8 155.4 4_565 4_576 ?
N1 Zn2 Zn1 160.04(11) . . ?
O7 Zn2 Zn1 82.7 . . ?
O2 Zn2 Zn1 78.6 . . ?
O4 Zn2 Zn1 89.3 4_565 . ?
O8 Zn2 Zn1 66.1 4_576 . ?
C1 O1 Zn1 123.8 . . ?
C1 O2 Zn2 128.0 . . ?
C10 O3 Zn1 137.0(2) . 4_566 ?
C10 O4 Zn2 115.3(2) . 4_566 ?
C16 O6 Zn1 129.1(2) . . ?
C16 O7 Zn2 123.5(2) . . ?
C25 O8 Zn2 144.0(2) . 4_575 ?
C25 O9 Zn1 110.4(2) . 4_575 ?
O2 C1 O1 126.3 . . ?
O2 C1 C2 116.0 . . ?
O1 C1 C2 117.6 . . ?
C15 C2 C3 120.3(2) . . ?
C15 C2 C1 119.8(2) . . ?
C3 C2 C1 119.9 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C14 C5 C4 120.7(5) . . ?
C14 C5 C6 109.1(4) . . ?
C4 C5 C6 130.1(5) . . ?
C7 C6 C12 120.7(5) . . ?
C7 C6 C5 131.5(5) . . ?
C12 C6 C5 107.8(4) . . ?
C6 C7 C8 118.1(5) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C11 120.2(4) . . ?
C8 C9 C10 119.7(4) . . ?
C11 C9 C10 120.1(4) . . ?
O3 C10 O4 125.5(4) . . ?
O3 C10 C9 116.5(4) . . ?
O4 C10 C9 118.0(4) . . ?
C12 C11 C9 118.5(4) . . ?
C12 C11 H11 120.7 . . ?
C9 C11 H11 120.7 . . ?
C11 C12 C6 120.9(5) . . ?
C11 C12 C13 130.0(4) . . ?
C6 C12 C13 109.0(4) . . ?
O5 C13 C12 127.5(4) . . ?
O5 C13 C14 127.7(4) . . ?
C12 C13 C14 104.8(4) . . ?
C15 C14 C5 121.4(5) . . ?
C15 C14 C13 129.4(5) . . ?
C5 C14 C13 109.2(4) . . ?
C14 C15 C2 118.4(4) . . ?
C14 C15 H15 120.8 . . ?
C2 C15 H15 120.8 . . ?
O6 C16 O7 125.7(4) . . ?
O6 C16 C17 117.3(4) . . ?
O7 C16 C17 117.0(4) . . ?
C18 C17 C30 120.2(4) . . ?
C18 C17 C16 119.2(4) . . ?
C30 C17 C16 120.5(4) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 118.5(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C19 C20 C29 119.7(4) . . ?
C19 C20 C21 131.2(4) . . ?
C29 C20 C21 109.1(4) . . ?
C22 C21 C27 120.1(4) . . ?
C22 C21 C20 130.7(4) . . ?
C27 C21 C20 109.2(4) . . ?
C23 C22 C21 117.7(5) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C22 C23 C24 121.9(5) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C26 C24 C23 120.1(4) . . ?
C26 C24 C25 120.8(4) . . ?
C23 C24 C25 119.0(4) . . ?
O8 C25 O9 124.8(4) . . ?
O8 C25 C24 117.0(4) . . ?
O9 C25 C24 118.2(4) . . ?
C27 C26 C24 118.3(4) . . ?
C27 C26 H26 120.8 . . ?
C24 C26 H26 120.8 . . ?
C26 C27 C21 121.7(4) . . ?
C26 C27 C28 130.2(4) . . ?
C21 C27 C28 108.1(4) . . ?
O10 C28 C27 127.4(4) . . ?
O10 C28 C29 126.7(4) . . ?
C27 C28 C29 105.8(4) . . ?
C30 C29 C20 122.0(4) . . ?
C30 C29 C28 130.3(4) . . ?
C20 C29 C28 107.7(4) . . ?
C29 C30 C17 118.3(4) . . ?
C29 C30 H30 120.8 . . ?
C17 C30 H30 120.8 . . ?
C35 N1 C31 118.5(4) . . ?
C35 N1 Zn2 121.3(3) . . ?
C31 N1 Zn2 119.9(3) . . ?
N1 C31 C32 121.2(4) . . ?
N1 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 118.0(4) . . ?
C34 C33 C38B 122.8(8) . . ?
C32 C33 C38B 118.8(8) . . ?
C34 C33 C38A 121.5(4) . . ?
C32 C33 C38A 120.5(4) . . ?
C38B C33 C38A 6.1(8) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N1 C35 C34 122.7(4) . . ?
N1 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C36A N2A C40A 120.0 . . ?
C36A N2A Zn1 118.6(2) . 1_455 ?
C40A N2A Zn1 121.1(2) . 1_455 ?
C37A C36A N2A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
N2A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A C33 120.7(3) . . ?
C37A C38A C33 119.2(3) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A N2A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
N2A C40A H40A 120.0 . . ?
C36B N2B C40B 120.0 . . ?
C36B N2B Zn1 120.3(9) . 1_455 ?
C40B N2B Zn1 119.5(9) . 1_455 ?
N2B C36B C37B 120.0 . . ?
N2B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B C33 117.2(11) . . ?
C39B C38B C33 122.6(11) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B N2B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
N2B C40B H40B 120.0 . . ?
O11A C41 N3 120.7(15) . . ?
O11A C41 H41 119.7 . . ?
N3 C41 H41 119.7 . . ?
C41 N3 C43 121.3(10) . . ?
C41 N3 C42 119.9(12) . . ?
C43 N3 C42 118.8(11) . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 N4 118.6(10) . . ?
O12 C44 H44 120.7 . . ?
N4 C44 H44 120.7 . . ?
C44 N4 C46 114.2(9) . . ?
C44 N4 C45 123.8(11) . . ?
C46 N4 C45 122.0(11) . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O13 C47 N5 122.8(5) . . ?
O13 C47 H47 118.6 . . ?
N5 C47 H47 118.6 . . ?
C47 N5 C49 119.5(5) . . ?
C47 N5 C48 122.7(5) . . ?
C49 N5 C48 117.8(6) . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H1W1 O1WA H1W2 109.7 . . ?
H1W2 O1WB H1W3 87.0 . . ?
H1W2 O1WB H1W4 159.8 . . ?
H1W3 O1WB H1W4 109.8 . . ?
H2W1 O2WA H2W2 109.7 . . ?
H2W1 O2WA H2W3 142.9 . . ?
H2W2 O2WA H2W3 99.5 . . ?
H2W3 O2WB H2W4 109.7 . . ?
H2W5 O2WC H2W6 109.7 . . ?

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
N2A Zn1 Zn2 N1 171.7(5) 1_655 . . . ?
O9 Zn1 Zn2 N1 -15.6(3) 4_576 . . . ?
N2B Zn1 Zn2 N1 179.3(14) 1_655 . . . ?
O1 Zn1 Zn2 N1 74.6(3) . . . . ?
O6 Zn1 Zn2 N1 -104.7(3) . . . . ?
O3 Zn1 Zn2 N1 162.5(3) 4_565 . . . ?
N2A Zn1 Zn2 O7 -91.1(4) 1_655 . . . ?
O9 Zn1 Zn2 O7 81.7 4_576 . . . ?
N2B Zn1 Zn2 O7 -83.4(13) 1_655 . . . ?
O1 Zn1 Zn2 O7 171.9 . . . . ?
O6 Zn1 Zn2 O7 -7.4 . . . . ?
O3 Zn1 Zn2 O7 -100.3 4_565 . . . ?
N2A Zn1 Zn2 O2 87.9(4) 1_655 . . . ?
O9 Zn1 Zn2 O2 -99.4 4_576 . . . ?
N2B Zn1 Zn2 O2 95.5(13) 1_655 . . . ?
O1 Zn1 Zn2 O2 -9.2 . . . . ?
O6 Zn1 Zn2 O2 171.5 . . . . ?
O3 Zn1 Zn2 O2 78.7 4_565 . . . ?
N2A Zn1 Zn2 O4 -1.1(4) 1_655 . . 4_565 ?
O9 Zn1 Zn2 O4 171.6 4_576 . . 4_565 ?
N2B Zn1 Zn2 O4 6.5(13) 1_655 . . 4_565 ?
O1 Zn1 Zn2 O4 -98.2 . . . 4_565 ?
O6 Zn1 Zn2 O4 82.5 . . . 4_565 ?
O3 Zn1 Zn2 O4 -10.3 4_565 . . 4_565 ?
N2A Zn1 Zn2 O8 -179.8(4) 1_655 . . 4_576 ?
O9 Zn1 Zn2 O8 -7.0 4_576 . . 4_576 ?
N2B Zn1 Zn2 O8 -172.1(13) 1_655 . . 4_576 ?
O1 Zn1 Zn2 O8 83.2 . . . 4_576 ?
O6 Zn1 Zn2 O8 -96.1 . . . 4_576 ?
O3 Zn1 Zn2 O8 171.0 4_565 . . 4_576 ?
N2A Zn1 O1 C1 -147.98(12) 1_655 . . . ?
O9 Zn1 O1 C1 107.3 4_576 . . . ?
N2B Zn1 O1 C1 -145.6(5) 1_655 . . . ?
O6 Zn1 O1 C1 15.9 . . . . ?
O3 Zn1 O1 C1 -56.9 4_565 . . . ?
Zn2 Zn1 O1 C1 14.0 . . . . ?
N1 Zn2 O2 C1 -150.82(11) . . . . ?
O7 Zn2 O2 C1 12.4 . . . . ?
O4 Zn2 O2 C1 98.6 4_565 . . . ?
O8 Zn2 O2 C1 -57.0 4_576 . . . ?
Zn1 Zn2 O2 C1 9.1 . . . . ?
N2A Zn1 O6 C16 176.1(3) 1_655 . . . ?
O9 Zn1 O6 C16 -79.4(3) 4_576 . . . ?
N2B Zn1 O6 C16 174.1(6) 1_655 . . . ?
O1 Zn1 O6 C16 12.2(3) . . . . ?
O3 Zn1 O6 C16 84.4(3) 4_565 . . . ?
Zn2 Zn1 O6 C16 14.1(3) . . . . ?
N1 Zn2 O7 C16 165.0(3) . . . . ?
O2 Zn2 O7 C16 1.8(2) . . . . ?
O4 Zn2 O7 C16 -84.2(2) 4_565 . . . ?
O8 Zn2 O7 C16 71.5(2) 4_576 . . . ?
Zn1 Zn2 O7 C16 5.1(2) . . . . ?
Zn2 O2 C1 O1 -1.5 . . . . ?
Zn2 O2 C1 C2 -179.9 . . . . ?
Zn1 O1 C1 O2 -12.9 . . . . ?
Zn1 O1 C1 C2 165.5 . . . . ?
O2 C1 C2 C15 -8.2(3) . . . . ?
O1 C1 C2 C15 173.3(3) . . . . ?
O2 C1 C2 C3 169.0 . . . . ?
O1 C1 C2 C3 -9.5 . . . . ?
C15 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C4 -175.6(3) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C14 -0.3(9) . . . . ?
C3 C4 C5 C6 177.0(5) . . . . ?
C14 C5 C6 C7 176.7(6) . . . . ?
C4 C5 C6 C7 -0.8(11) . . . . ?
C14 C5 C6 C12 -3.1(7) . . . . ?
C4 C5 C6 C12 179.3(6) . . . . ?
C12 C6 C7 C8 0.7(9) . . . . ?
C5 C6 C7 C8 -179.1(6) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C7 C8 C9 C11 1.3(8) . . . . ?
C7 C8 C9 C10 179.6(5) . . . . ?
Zn1 O3 C10 O4 14.5(6) 4_566 . . . ?
Zn1 O3 C10 C9 -164.9(2) 4_566 . . . ?
Zn2 O4 C10 O3 3.4(5) 4_566 . . . ?
Zn2 O4 C10 C9 -177.2(3) 4_566 . . . ?
C8 C9 C10 O3 -3.4(6) . . . . ?
C11 C9 C10 O3 174.9(4) . . . . ?
C8 C9 C10 O4 177.2(4) . . . . ?
C11 C9 C10 O4 -4.6(6) . . . . ?
C8 C9 C11 C12 -0.5(8) . . . . ?
C10 C9 C11 C12 -178.7(4) . . . . ?
C9 C11 C12 C6 -0.2(8) . . . . ?
C9 C11 C12 C13 177.2(5) . . . . ?
C7 C6 C12 C11 0.1(9) . . . . ?
C5 C6 C12 C11 180.0(5) . . . . ?
C7 C6 C12 C13 -177.8(6) . . . . ?
C5 C6 C12 C13 2.1(6) . . . . ?
C11 C12 C13 O5 2.1(10) . . . . ?
C6 C12 C13 O5 179.7(6) . . . . ?
C11 C12 C13 C14 -178.0(6) . . . . ?
C6 C12 C13 C14 -0.4(6) . . . . ?
C4 C5 C14 C15 1.5(9) . . . . ?
C6 C5 C14 C15 -176.3(5) . . . . ?
C4 C5 C14 C13 -179.3(6) . . . . ?
C6 C5 C14 C13 2.9(7) . . . . ?
O5 C13 C14 C15 -2.6(11) . . . . ?
C12 C13 C14 C15 177.5(6) . . . . ?
O5 C13 C14 C5 178.3(6) . . . . ?
C12 C13 C14 C5 -1.6(7) . . . . ?
C5 C14 C15 C2 -1.1(9) . . . . ?
C13 C14 C15 C2 179.8(5) . . . . ?
C3 C2 C15 C14 -0.4(6) . . . . ?
C1 C2 C15 C14 176.8(4) . . . . ?
Zn1 O6 C16 O7 -15.8(5) . . . . ?
Zn1 O6 C16 C17 164.0(2) . . . . ?
Zn2 O7 C16 O6 3.4(5) . . . . ?
Zn2 O7 C16 C17 -176.4(3) . . . . ?
O6 C16 C17 C18 -169.4(4) . . . . ?
O7 C16 C17 C18 10.4(6) . . . . ?
O6 C16 C17 C30 8.6(6) . . . . ?
O7 C16 C17 C30 -171.6(4) . . . . ?
C30 C17 C18 C19 -0.8(7) . . . . ?
C16 C17 C18 C19 177.2(4) . . . . ?
C17 C18 C19 C20 -0.3(8) . . . . ?
C18 C19 C20 C29 1.6(8) . . . . ?
C18 C19 C20 C21 -176.1(5) . . . . ?
C19 C20 C21 C22 -1.3(11) . . . . ?
C29 C20 C21 C22 -179.3(6) . . . . ?
C19 C20 C21 C27 177.7(6) . . . . ?
C29 C20 C21 C27 -0.3(6) . . . . ?
C27 C21 C22 C23 -3.1(9) . . . . ?
C20 C21 C22 C23 175.8(6) . . . . ?
C21 C22 C23 C24 0.6(9) . . . . ?
C22 C23 C24 C26 2.3(9) . . . . ?
C22 C23 C24 C25 -176.2(5) . . . . ?
Zn2 O8 C25 O9 10.3(7) 4_575 . . . ?
Zn2 O8 C25 C24 -170.3(2) 4_575 . . . ?
Zn1 O9 C25 O8 3.0(5) 4_575 . . . ?
Zn1 O9 C25 C24 -176.4(3) 4_575 . . . ?
C26 C24 C25 O8 -170.3(4) . . . . ?
C23 C24 C25 O8 8.1(7) . . . . ?
C26 C24 C25 O9 9.1(7) . . . . ?
C23 C24 C25 O9 -172.5(5) . . . . ?
C23 C24 C26 C27 -2.5(8) . . . . ?
C25 C24 C26 C27 175.9(5) . . . . ?
C24 C26 C27 C21 -0.1(8) . . . . ?
C24 C26 C27 C28 -177.8(5) . . . . ?
C22 C21 C27 C26 3.0(9) . . . . ?
C20 C21 C27 C26 -176.2(5) . . . . ?
C22 C21 C27 C28 -178.9(5) . . . . ?
C20 C21 C27 C28 2.0(6) . . . . ?
C26 C27 C28 O10 -7.6(10) . . . . ?
C21 C27 C28 O10 174.5(5) . . . . ?
C26 C27 C28 C29 175.1(5) . . . . ?
C21 C27 C28 C29 -2.9(6) . . . . ?
C19 C20 C29 C30 -2.1(8) . . . . ?
C21 C20 C29 C30 176.2(5) . . . . ?
C19 C20 C29 C28 -179.8(5) . . . . ?
C21 C20 C29 C28 -1.6(6) . . . . ?
O10 C28 C29 C30 7.9(9) . . . . ?
C27 C28 C29 C30 -174.8(5) . . . . ?
O10 C28 C29 C20 -174.7(5) . . . . ?
C27 C28 C29 C20 2.7(6) . . . . ?
C20 C29 C30 C17 1.0(8) . . . . ?
C28 C29 C30 C17 178.1(5) . . . . ?
C18 C17 C30 C29 0.4(7) . . . . ?
C16 C17 C30 C29 -177.5(4) . . . . ?
O7 Zn2 N1 C35 -177.1(4) . . . . ?
O2 Zn2 N1 C35 -2.5(4) . . . . ?
O4 Zn2 N1 C35 89.5(4) 4_565 . . . ?
O8 Zn2 N1 C35 -90.7(4) 4_576 . . . ?
Zn1 Zn2 N1 C35 -82.8(5) . . . . ?
O7 Zn2 N1 C31 -3.1(4) . . . . ?
O2 Zn2 N1 C31 171.5(3) . . . . ?
O4 Zn2 N1 C31 -96.5(3) 4_565 . . . ?
O8 Zn2 N1 C31 83.4(3) 4_576 . . . ?
Zn1 Zn2 N1 C31 91.2(5) . . . . ?
C35 N1 C31 C32 -1.1(7) . . . . ?
Zn2 N1 C31 C32 -175.3(4) . . . . ?
N1 C31 C32 C33 1.3(7) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
C31 C32 C33 C38B -175.0(9) . . . . ?
C31 C32 C33 C38A 178.3(4) . . . . ?
C32 C33 C34 C35 1.3(8) . . . . ?
C38B C33 C34 C35 174.6(10) . . . . ?
C38A C33 C34 C35 -178.3(5) . . . . ?
C31 N1 C35 C34 1.0(8) . . . . ?
Zn2 N1 C35 C34 175.1(4) . . . . ?
C33 C34 C35 N1 -1.2(8) . . . . ?
C40A N2A C36A C37A 0.0 . . . . ?
Zn1 N2A C36A C37A 173.9(3) 1_455 . . . ?
N2A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C36A C37A C38A C33 -177.3(4) . . . . ?
C34 C33 C38A C39A 153.0(4) . . . . ?
C32 C33 C38A C39A -26.6(6) . . . . ?
C38B C33 C38A C39A -102(7) . . . . ?
C34 C33 C38A C37A -29.7(6) . . . . ?
C32 C33 C38A C37A 150.7(4) . . . . ?
C38B C33 C38A C37A 75(7) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C33 C38A C39A C40A 177.3(4) . . . . ?
C38A C39A C40A N2A 0.0 . . . . ?
C36A N2A C40A C39A 0.0 . . . . ?
Zn1 N2A C40A C39A -173.7(3) 1_455 . . . ?
C40B N2B C36B C37B 0.0 . . . . ?
Zn1 N2B C36B C37B 174.9(12) 1_455 . . . ?
N2B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C36B C37B C38B C33 175.6(15) . . . . ?
C34 C33 C38B C37B 39.1(14) . . . . ?
C32 C33 C38B C37B -147.6(8) . . . . ?
C38A C33 C38B C37B -40(7) . . . . ?
C34 C33 C38B C39B -145.4(9) . . . . ?
C32 C33 C38B C39B 27.9(15) . . . . ?
C38A C33 C38B C39B 135(8) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C33 C38B C39B C40B -175.3(16) . . . . ?
C38B C39B C40B N2B 0.0 . . . . ?
C36B N2B C40B C39B 0.0 . . . . ?
Zn1 N2B C40B C39B -174.9(12) 1_455 . . . ?
O11A C41 N3 C43 -178.3(15) . . . . ?
O11A C41 N3 C42 3(2) . . . . ?
O12 C44 N4 C46 -178.0(9) . . . . ?
O12 C44 N4 C45 3.3(17) . . . . ?
O13 C47 N5 C49 -179.99(16) . . . . ?
O13 C47 N5 C48 -0.01(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 979464'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ZH3_43F_RT

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 N2 O8 Zn2'
_chemical_formula_sum            'C40 H24 N2 O8 Zn2'
_chemical_formula_weight         791.39

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                   33.559(7)
_cell_length_b                   22.171(4)
_cell_length_c                   19.706(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.022(3)
_cell_angle_gamma                90.00
_cell_volume                     12152(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'SADABS, Sheldrick(2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47666
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             10719
_reflns_number_gt                7439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1298P)²+93.3897P] 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         10719
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.192749(19) 0.26359(3) 0.58119(3) 0.0261(2) Uani 1 1 d . . .
Zn2 Zn 0.089941(19) 0.23606(3) 0.48199(3) 0.0265(2) Uani 1 1 d . . .
N2 N -0.23475(16) 0.2312(2) 0.1551(3) 0.0354(11) Uani 1 1 d . . .
N1 N 0.01733(16) 0.2288(2) 0.4094(3) 0.0370(11) Uani 1 1 d . . .
O1 O 0.18869(15) 0.2035(2) 0.5004(3) 0.0471(11) Uani 1 1 d . . .
O3 O 0.10459(17) -0.1694(2) 0.0616(3) 0.0555(12) Uani 1 1 d . . .
O5 O 0.09869(16) 0.2964(2) 0.5659(3) 0.0553(12) Uani 1 1 d . . .
O7 O 0.17206(15) 0.67097(19) 0.9955(3) 0.0490(11) Uani 1 1 d . . .
O6 O 0.17608(15) 0.3202(2) 0.6413(3) 0.0520(12) Uani 1 1 d . . .
O8 O 0.09428(15) 0.6924(2) 0.9207(3) 0.0518(12) Uani 1 1 d . . .
O4 O 0.18213(16) -0.1925(2) 0.1346(3) 0.0568(12) Uani 1 1 d . . .
O2 O 0.11089(15) 0.1828(2) 0.4241(3) 0.0483(11) Uani 1 1 d . . .
C40 C -0.0072(3) 0.2522(8) 0.3392(8) 0.183(9) Uani 1 1 d . . .
H40 H 0.0095 0.2728 0.3215 0.219 Uiso 1 1 calc R . .
C25 C 0.1294(2) 0.6612(3) 0.9371(4) 0.0380(13) Uani 1 1 d . . .
C34 C -0.1352(2) 0.2275(3) 0.2569(4) 0.0426(15) Uani 1 1 d . . .
C33 C -0.0819(2) 0.2261(3) 0.3102(4) 0.0436(15) Uani 1 1 d . . .
C16 C 0.1335(2) 0.3259(3) 0.6203(4) 0.0442(15) Uani 1 1 d . . .
C9 C 0.1477(3) -0.1617(3) 0.1200(4) 0.0477(16) Uani 1 1 d . . .
C2 C 0.1619(2) 0.1260(3) 0.4029(4) 0.0421(14) Uani 1 1 d . . .
C1 C 0.1533(2) 0.1746(3) 0.4454(3) 0.0373(13) Uani 1 1 d . . .
C17 C 0.1232(2) 0.3735(3) 0.6616(4) 0.0529(17) Uani 1 1 d . . .
C3 C 0.1238(2) 0.0959(3) 0.3381(4) 0.0476(16) Uani 1 1 d . . .
H3 H 0.0925 0.1063 0.3195 0.057 Uiso 1 1 calc R . .
C4 C 0.1327(2) 0.0500(3) 0.3011(4) 0.0518(17) Uani 1 1 d . . .
C24 C 0.1205(2) 0.6096(3) 0.8829(4) 0.0416(14) Uani 1 1 d . . .
C38 C -0.1586(2) 0.2646(3) 0.1904(5) 0.059(2) Uani 1 1 d . . .
H38 H -0.1411 0.2895 0.1783 0.071 Uiso 1 1 calc R . .
C29 C 0.1503(2) 0.4525(4) 0.7605(5) 0.064(2) Uani 1 1 d . . .
C36 C -0.2121(2) 0.1955(4) 0.2201(4) 0.058(2) Uani 1 1 d . . .
H36 H -0.2305 0.1719 0.2317 0.070 Uiso 1 1 calc R . .
C21 C 0.1021(2) 0.5145(3) 0.7791(5) 0.063(2) Uani 1 1 d . . .
C30 C 0.1603(2) 0.4068(3) 0.7252(5) 0.063(2) Uani 1 1 d . . .
H30 H 0.1920 0.3982 0.7441 0.075 Uiso 1 1 calc R . .
C6 C 0.1315(2) -0.0307(3) 0.2231(4) 0.0565(19) Uani 1 1 d . . .
C8 C 0.1583(2) -0.1098(3) 0.1769(4) 0.0563(18) Uani 1 1 d . . .
C7 C 0.1209(2) -0.0776(3) 0.1710(4) 0.0568(18) Uani 1 1 d . . .
H7 H 0.0891 -0.0880 0.1320 0.068 Uiso 1 1 calc R . .
C27 C 0.1490(2) 0.5327(3) 0.8369(4) 0.0582(19) Uani 1 1 d . . .
C26 C 0.1579(2) 0.5793(3) 0.8880(4) 0.0516(17) Uani 1 1 d . . .
H26 H 0.1894 0.5910 0.9267 0.062 Uiso 1 1 calc R . .
C20 C 0.1026(2) 0.4644(4) 0.7316(5) 0.068(2) Uani 1 1 d . . .
C13 C 0.1803(2) 0.0354(3) 0.3293(5) 0.062(2) Uani 1 1 d . . .
C19 C 0.0659(3) 0.4311(5) 0.6692(6) 0.102(4) Uani 1 1 d . . .
H19 H 0.0340 0.4397 0.6498 0.123 Uiso 1 1 calc R . .
C15 C 0.2083(2) 0.1132(3) 0.4277(4) 0.0572(19) Uani 1 1 d . . .
H15 H 0.2335 0.1356 0.4698 0.069 Uiso 1 1 calc R . .
C18 C 0.0767(3) 0.3852(4) 0.6362(6) 0.086(3) Uani 1 1 d . . .
H18 H 0.0520 0.3614 0.5955 0.104 Uiso 1 1 calc R . .
C5 C 0.0983(2) 0.0099(4) 0.2296(5) 0.063(2) Uani 1 1 d . . .
H5A H 0.0779 -0.0129 0.2408 0.076 Uiso 1 1 calc R . .
H5B H 0.0783 0.0332 0.1800 0.076 Uiso 1 1 calc R . .
C35 C -0.1629(2) 0.1917(4) 0.2713(4) 0.063(2) Uani 1 1 d . . .
H35 H -0.1486 0.1651 0.3152 0.076 Uiso 1 1 calc R . .
C39 C -0.0555(3) 0.2502(8) 0.2872(8) 0.191(9) Uani 1 1 d . . .
H39 H -0.0702 0.2659 0.2346 0.229 Uiso 1 1 calc R . .
C22 C 0.0641(3) 0.5449(4) 0.7728(6) 0.084(3) Uani 1 1 d . . .
H22 H 0.0326 0.5333 0.7344 0.100 Uiso 1 1 calc R . .
C11 C 0.2161(3) -0.0449(5) 0.2846(6) 0.098(4) Uani 1 1 d . . .
H11 H 0.2478 -0.0330 0.3209 0.117 Uiso 1 1 calc R . .
C12 C 0.1797(3) -0.0149(4) 0.2805(5) 0.069(2) Uani 1 1 d . . .
C23 C 0.0738(2) 0.5924(4) 0.8241(5) 0.067(2) Uani 1 1 d . . .
H23 H 0.0484 0.6137 0.8192 0.080 Uiso 1 1 calc R . .
C14 C 0.2180(2) 0.0681(4) 0.3916(5) 0.073(3) Uani 1 1 d . . .
H14 H 0.2495 0.0597 0.4089 0.088 Uiso 1 1 calc R . .
C10 C 0.2046(3) -0.0936(4) 0.2333(6) 0.093(3) Uani 1 1 d . . .
H10 H 0.2292 -0.1161 0.2374 0.112 Uiso 1 1 calc R . .
C31 C -0.0075(3) 0.1994(6) 0.4264(7) 0.132(6) Uani 1 1 d . . .
H31 H 0.0083 0.1782 0.4755 0.158 Uiso 1 1 calc R . .
C37 C -0.2076(2) 0.2653(3) 0.1415(4) 0.0555(19) Uani 1 1 d . . .
H37 H -0.2227 0.2910 0.0965 0.067 Uiso 1 1 calc R . .
C32 C -0.0573(3) 0.1964(6) 0.3767(7) 0.140(6) Uani 1 1 d . . .
H32 H -0.0732 0.1718 0.3924 0.168 Uiso 1 1 calc R . .
C28 C 0.1832(3) 0.4948(4) 0.8281(5) 0.078(3) Uani 1 1 d . . .
H28A H 0.2012 0.5194 0.8135 0.093 Uiso 1 1 calc R . .
H28B H 0.2055 0.4731 0.8783 0.093 Uiso 1 1 calc R . .


_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 2.007(4) . ?
Zn1 O1 2.021(4) . ?
Zn1 N2 2.022(4) 8_556 ?
Zn1 O7 2.031(4) 6_565 ?
Zn1 O4 2.034(4) 6_556 ?
Zn1 Zn2 2.9240(10) . ?
Zn2 O3 2.007(4) 6_556 ?
Zn2 O5 2.016(4) . ?
Zn2 O2 2.021(4) . ?
Zn2 N1 2.027(5) . ?
Zn2 O8 2.048(4) 6_565 ?
N2 C37 1.322(8) . ?
N2 C36 1.324(8) . ?
N2 Zn1 2.022(4) 8_455 ?
N1 C31 1.243(9) . ?
N1 C40 1.259(11) . ?
O1 C1 1.248(7) . ?
O3 C9 1.259(8) . ?
O3 Zn2 2.007(4) 6 ?
O5 C16 1.242(7) . ?
O7 C25 1.255(7) . ?
O7 Zn1 2.031(4) 6_566 ?
O6 C16 1.252(7) . ?
O8 C25 1.243(7) . ?
O8 Zn2 2.048(4) 6_566 ?
O4 C9 1.229(8) . ?
O4 Zn1 2.034(4) 6 ?
O2 C1 1.251(7) . ?
C40 C39 1.350(12) . ?
C25 C24 1.477(8) . ?
C34 C38 1.364(9) . ?
C34 C35 1.366(9) . ?
C34 C33 1.483(8) . ?
C33 C32 1.274(10) . ?
C33 C39 1.314(12) . ?
C16 C17 1.486(8) . ?
C9 C8 1.505(8) . ?
C2 C3 1.372(8) . ?
C2 C15 1.374(9) . ?
C2 C1 1.490(8) . ?
C17 C18 1.371(9) . ?
C17 C30 1.386(9) . ?
C3 C4 1.377(8) . ?
C4 C13 1.405(9) . ?
C4 C5 1.514(9) . ?
C24 C26 1.377(8) . ?
C24 C23 1.381(9) . ?
C38 C37 1.364(9) . ?
C29 C30 1.370(9) . ?
C29 C20 1.393(9) . ?
C29 C28 1.493(9) . ?
C36 C35 1.374(8) . ?
C21 C22 1.385(9) . ?
C21 C27 1.390(9) . ?
C21 C20 1.457(9) . ?
C6 C7 1.362(9) . ?
C6 C12 1.404(9) . ?
C6 C5 1.491(9) . ?
C8 C10 1.357(10) . ?
C8 C7 1.392(9) . ?
C27 C26 1.355(9) . ?
C27 C28 1.508(9) . ?
C20 C19 1.372(10) . ?
C13 C14 1.376(9) . ?
C13 C12 1.465(9) . ?
C19 C18 1.362(10) . ?
C15 C14 1.369(9) . ?
C22 C23 1.366(10) . ?
C11 C12 1.351(10) . ?
C11 C10 1.379(10) . ?
C31 C32 1.387(10) . ?

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 O1 163.39(17) . . ?
O6 Zn1 N2 99.16(18) . 8_556 ?
O1 Zn1 N2 97.41(18) . 8_556 ?
O6 Zn1 O7 88.0(2) . 6_565 ?
O1 Zn1 O7 88.54(19) . 6_565 ?
N2 Zn1 O7 105.76(18) 8_556 6_565 ?
O6 Zn1 O4 89.5(2) . 6_556 ?
O1 Zn1 O4 86.8(2) . 6_556 ?
N2 Zn1 O4 99.22(19) 8_556 6_556 ?
O7 Zn1 O4 154.97(18) 6_565 6_556 ?
O6 Zn1 Zn2 84.88(13) . . ?
O1 Zn1 Zn2 78.56(12) . . ?
N2 Zn1 Zn2 170.98(14) 8_556 . ?
O7 Zn1 Zn2 82.34(12) 6_565 . ?
O4 Zn1 Zn2 72.63(13) 6_556 . ?
O3 Zn2 O5 89.3(2) 6_556 . ?
O3 Zn2 O2 90.0(2) 6_556 . ?
O5 Zn2 O2 155.92(18) . . ?
O3 Zn2 N1 99.52(19) 6_556 . ?
O5 Zn2 N1 101.37(19) . . ?
O2 Zn2 N1 102.47(18) . . ?
O3 Zn2 O8 164.77(18) 6_556 6_565 ?
O5 Zn2 O8 86.8(2) . 6_565 ?
O2 Zn2 O8 87.6(2) . 6_565 ?
N1 Zn2 O8 95.68(18) . 6_565 ?
O3 Zn2 Zn1 87.13(13) 6_556 . ?
O5 Zn2 Zn1 74.78(13) . . ?
O2 Zn2 Zn1 81.15(12) . . ?
N1 Zn2 Zn1 172.36(14) . . ?
O8 Zn2 Zn1 77.64(12) 6_565 . ?
C37 N2 C36 116.8(5) . . ?
C37 N2 Zn1 120.6(4) . 8_455 ?
C36 N2 Zn1 122.6(4) . 8_455 ?
C31 N1 C40 112.8(7) . . ?
C31 N1 Zn2 125.0(5) . . ?
C40 N1 Zn2 122.1(5) . . ?
C1 O1 Zn1 129.4(4) . . ?
C9 O3 Zn2 117.9(4) . 6 ?
C16 O5 Zn2 133.9(4) . . ?
C25 O7 Zn1 124.7(4) . 6_566 ?
C16 O6 Zn1 120.8(4) . . ?
C25 O8 Zn2 130.3(4) . 6_566 ?
C9 O4 Zn1 136.3(4) . 6 ?
C1 O2 Zn2 125.8(4) . . ?
N1 C40 C39 126.2(9) . . ?
O8 C25 O7 124.9(5) . . ?
O8 C25 C24 117.6(5) . . ?
O7 C25 C24 117.6(5) . . ?
C38 C34 C35 117.2(6) . . ?
C38 C34 C33 120.7(6) . . ?
C35 C34 C33 122.1(6) . . ?
C32 C33 C39 113.0(7) . . ?
C32 C33 C34 124.8(6) . . ?
C39 C33 C34 121.7(7) . . ?
O5 C16 O6 125.4(5) . . ?
O5 C16 C17 116.9(6) . . ?
O6 C16 C17 117.6(5) . . ?
O4 C9 O3 126.1(6) . . ?
O4 C9 C8 116.8(6) . . ?
O3 C9 C8 117.1(6) . . ?
C3 C2 C15 120.7(6) . . ?
C3 C2 C1 120.1(5) . . ?
C15 C2 C1 119.2(5) . . ?
O1 C1 O2 124.6(5) . . ?
O1 C1 C2 118.0(5) . . ?
O2 C1 C2 117.4(5) . . ?
C18 C17 C30 119.5(6) . . ?
C18 C17 C16 120.0(6) . . ?
C30 C17 C16 120.5(6) . . ?
C2 C3 C4 119.1(6) . . ?
C3 C4 C13 119.8(6) . . ?
C3 C4 C5 130.4(6) . . ?
C13 C4 C5 109.8(5) . . ?
C26 C24 C23 119.0(6) . . ?
C26 C24 C25 121.1(5) . . ?
C23 C24 C25 119.9(6) . . ?
C37 C38 C34 120.2(6) . . ?
C30 C29 C20 119.1(6) . . ?
C30 C29 C28 130.4(6) . . ?
C20 C29 C28 110.6(6) . . ?
N2 C36 C35 123.3(6) . . ?
C22 C21 C27 119.7(6) . . ?
C22 C21 C20 130.9(6) . . ?
C27 C21 C20 109.4(6) . . ?
C29 C30 C17 120.1(6) . . ?
C7 C6 C12 119.7(6) . . ?
C7 C6 C5 129.2(6) . . ?
C12 C6 C5 111.1(5) . . ?
C10 C8 C7 119.9(6) . . ?
C10 C8 C9 119.9(6) . . ?
C7 C8 C9 120.2(6) . . ?
C6 C7 C8 119.0(6) . . ?
C26 C27 C21 120.5(6) . . ?
C26 C27 C28 130.2(6) . . ?
C21 C27 C28 109.3(6) . . ?
C27 C26 C24 120.4(6) . . ?
C19 C20 C29 120.9(6) . . ?
C19 C20 C21 131.2(6) . . ?
C29 C20 C21 107.9(6) . . ?
C14 C13 C4 120.3(6) . . ?
C14 C13 C12 130.9(6) . . ?
C4 C13 C12 108.7(6) . . ?
C18 C19 C20 119.0(7) . . ?
C14 C15 C2 121.2(6) . . ?
C19 C18 C17 121.4(7) . . ?
C6 C5 C4 102.6(5) . . ?
C34 C35 C36 119.4(6) . . ?
C33 C39 C40 120.4(9) . . ?
C23 C22 C21 118.9(7) . . ?
C12 C11 C10 118.0(7) . . ?
C11 C12 C6 121.3(6) . . ?
C11 C12 C13 130.9(7) . . ?
C6 C12 C13 107.8(6) . . ?
C22 C23 C24 121.5(6) . . ?
C15 C14 C13 118.7(6) . . ?
C8 C10 C11 122.0(7) . . ?
N1 C31 C32 124.0(8) . . ?
N2 C37 C38 123.1(6) . . ?
C33 C32 C31 122.2(8) . . ?
C29 C28 C27 102.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.140
_database_code_depnum_ccdc_archive 'CCDC 979465'
