# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_1-150K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87.50 H81.50 N8.50 O26.50 Zn7'
_chemical_formula_weight         2133.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   pbca

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

_cell_length_a                   21.66396(16)
_cell_length_b                   23.95890(14)
_cell_length_c                   18.11334(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9401.63(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16824
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.48
_diffrn_reflns_theta_max         62.49
_reflns_number_total             7349
_reflns_number_gt                6587
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0655P)^2^+3.6564P] where P=(Fo^2^+2Fc^2^)/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         7349
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.568743(14) 0.587353(12) 0.884439(15) 0.01862(10) Uani 1 1 d . . .
Zn2 Zn 0.425805(14) 0.578985(12) 0.880641(15) 0.01790(10) Uani 1 1 d . . .
Zn3 Zn 0.507405(14) 0.475205(12) 0.835444(18) 0.02266(11) Uani 1 1 d . . .
Zn4 Zn 0.5000 0.5000 1.0000 0.02213(13) Uani 1 2 d S . .
C1 C 0.38371(11) 0.46519(10) 0.24287(13) 0.0250(5) Uani 1 1 d . . .
C2 C 0.34427(12) 0.46894(11) 0.31036(12) 0.0293(5) Uani 1 1 d . . .
C3 C 0.30246(12) 0.42712(13) 0.32874(14) 0.0371(6) Uani 1 1 d . . .
H3A H 0.2976 0.3958 0.2970 0.045 Uiso 1 1 calc R . .
C4 C 0.26772(13) 0.43060(15) 0.39298(14) 0.0447(7) Uani 1 1 d . . .
H4A H 0.2390 0.4021 0.4053 0.054 Uiso 1 1 calc R . .
C5 C 0.27568(12) 0.47619(14) 0.43866(14) 0.0427(7) Uani 1 1 d . . .
C6 C 0.31582(14) 0.51880(14) 0.42068(15) 0.0460(7) Uani 1 1 d . . .
H6A H 0.3197 0.5505 0.4518 0.055 Uiso 1 1 calc R . .
C7 C 0.35021(14) 0.51474(13) 0.35692(15) 0.0401(6) Uani 1 1 d . . .
H7A H 0.3784 0.5437 0.3446 0.048 Uiso 1 1 calc R . .
C8 C 0.27826(12) 0.48714(14) 0.56662(14) 0.0407(7) Uani 1 1 d . . .
C9 C 0.25832(13) 0.52538(15) 0.61800(14) 0.0436(7) Uani 1 1 d . . .
H9A H 0.2211 0.5456 0.6106 0.052 Uiso 1 1 calc R . .
C10 C 0.29370(13) 0.53391(13) 0.68101(14) 0.0383(6) Uani 1 1 d . . .
H10A H 0.2800 0.5596 0.7174 0.046 Uiso 1 1 calc R . .
C11 C 0.34843(12) 0.50565(11) 0.69153(13) 0.0293(5) Uani 1 1 d . . .
C12 C 0.36672(14) 0.46667(12) 0.63919(15) 0.0388(6) Uani 1 1 d . . .
H12A H 0.4038 0.4462 0.6463 0.047 Uiso 1 1 calc R . .
C13 C 0.33145(14) 0.45737(14) 0.57706(15) 0.0446(7) Uani 1 1 d . . .
H13A H 0.3440 0.4304 0.5416 0.054 Uiso 1 1 calc R . .
C14 C 0.38819(12) 0.51683(10) 0.75735(13) 0.0268(5) Uani 1 1 d . . .
C15 C 0.51403(14) 0.38678(11) 0.72879(15) 0.0355(6) Uani 1 1 d . . .
H15A H 0.5149 0.4186 0.6974 0.043 Uiso 1 1 calc R . .
C16 C 0.51460(15) 0.33472(12) 0.69726(15) 0.0401(7) Uani 1 1 d . . .
H16A H 0.5158 0.3311 0.6451 0.048 Uiso 1 1 calc R . .
C17 C 0.51337(12) 0.28723(11) 0.74158(15) 0.0307(6) Uani 1 1 d . . .
C18 C 0.51275(13) 0.29613(11) 0.81757(16) 0.0339(6) Uani 1 1 d . . .
H18A H 0.5129 0.2652 0.8505 0.041 Uiso 1 1 calc R . .
C19 C 0.51191(12) 0.35001(10) 0.84514(14) 0.0281(5) Uani 1 1 d . . .
H19A H 0.5110 0.3551 0.8971 0.034 Uiso 1 1 calc R . .
C20 C 0.51145(13) 0.23073(11) 0.70895(15) 0.0319(6) Uani 1 1 d . . .
C21 C 0.45919(13) 0.20291(11) 0.68391(18) 0.0420(7) Uani 1 1 d . . .
C22 C 0.39373(17) 0.22156(17) 0.6848(4) 0.099(2) Uani 1 1 d . . .
H22A H 0.3862 0.2469 0.7270 0.119 Uiso 1 1 calc R . .
H22B H 0.3657 0.1891 0.6892 0.119 Uiso 1 1 calc R . .
C23 C 0.3819(3) 0.2541(3) 0.6067(6) 0.192(5) Uani 1 1 d . . .
H23A H 0.3390 0.2673 0.6048 0.287 Uiso 1 1 calc R . .
H23B H 0.3895 0.2285 0.5655 0.287 Uiso 1 1 calc R . .
H23C H 0.4099 0.2861 0.6031 0.287 Uiso 1 1 calc R . .
C24 C 0.56032(13) 0.19511(11) 0.69328(16) 0.0373(6) Uani 1 1 d . . .
C25 C 0.62876(17) 0.20337(15) 0.7046(3) 0.0793(14) Uani 1 1 d . . .
H25A H 0.6512 0.1842 0.6642 0.095 Uiso 1 1 calc R . .
H25B H 0.6382 0.2437 0.7011 0.095 Uiso 1 1 calc R . .
C26 C 0.6517(3) 0.1822(2) 0.7759(4) 0.144(3) Uani 1 1 d . . .
H26A H 0.6962 0.1889 0.7794 0.217 Uiso 1 1 calc R . .
H26B H 0.6435 0.1421 0.7793 0.217 Uiso 1 1 calc R . .
H26C H 0.6305 0.2016 0.8162 0.217 Uiso 1 1 calc R . .
C27 C 0.39200(11) 0.40826(10) 0.96486(13) 0.0252(5) Uani 1 1 d . . .
C28 C 0.35254(12) 0.37921(10) 0.90818(14) 0.0296(5) Uani 1 1 d . . .
C29 C 0.36005(13) 0.39050(11) 0.83404(13) 0.0325(6) Uani 1 1 d . . .
H29A H 0.3899 0.4173 0.8192 0.039 Uiso 1 1 calc R . .
C30 C 0.32526(12) 0.36383(11) 0.78102(14) 0.0348(6) Uani 1 1 d . . .
H30A H 0.3310 0.3722 0.7302 0.042 Uiso 1 1 calc R . .
C31 C 0.28211(13) 0.32497(11) 0.80246(14) 0.0348(6) Uani 1 1 d . . .
C32 C 0.27401(18) 0.31224(16) 0.87525(18) 0.0618(11) Uani 1 1 d . . .
H32A H 0.2447 0.2848 0.8895 0.074 Uiso 1 1 calc R . .
C33 C 0.30910(16) 0.33971(15) 0.92870(16) 0.0560(9) Uani 1 1 d . . .
H33A H 0.3032 0.3313 0.9795 0.067 Uiso 1 1 calc R . .
C34 C 0.21722(12) 0.32739(11) 0.69681(14) 0.0301(5) Uani 1 1 d . . .
C35 C 0.19393(12) 0.37971(12) 0.71158(14) 0.0342(6) Uani 1 1 d . . .
H35A H 0.2004 0.3965 0.7584 0.041 Uiso 1 1 calc R . .
C36 C 0.16097(12) 0.40750(11) 0.65748(14) 0.0330(6) Uani 1 1 d . . .
H36A H 0.1442 0.4433 0.6679 0.040 Uiso 1 1 calc R . .
C37 C 0.15205(11) 0.38420(10) 0.58858(13) 0.0252(5) Uani 1 1 d . . .
C38 C 0.17723(13) 0.33198(11) 0.57401(15) 0.0363(6) Uani 1 1 d . . .
H38A H 0.1727 0.3159 0.5264 0.044 Uiso 1 1 calc R . .
C39 C 0.20903(14) 0.30309(11) 0.62858(16) 0.0403(7) Uani 1 1 d . . .
H39A H 0.2250 0.2669 0.6189 0.048 Uiso 1 1 calc R . .
C40 C 0.11419(11) 0.41418(9) 0.53171(12) 0.0219(5) Uani 1 1 d . . .
N1 N 0.51226(9) 0.39468(8) 0.80215(11) 0.0237(4) Uani 1 1 d . . .
N2 N 0.53807(10) 0.14897(8) 0.66110(11) 0.0269(4) Uani 1 1 d . . .
N3 N 0.47591(10) 0.15373(9) 0.65498(13) 0.0322(5) Uani 1 1 d . . .
O1 O 0.50010(6) 0.53672(6) 0.90343(9) 0.0170(3) Uani 1 1 d . . .
O2 O 0.24205(9) 0.47917(12) 0.50391(9) 0.0542(6) Uani 1 1 d . . .
O3 O 0.36840(8) 0.54971(7) 0.80607(9) 0.0300(4) Uani 1 1 d . . .
O4 O 0.43981(8) 0.49283(7) 0.75952(9) 0.0313(4) Uani 1 1 d . . .
O5 O 0.42713(8) 0.49963(7) 0.23799(9) 0.0326(4) Uani 1 1 d . . .
O6 O 0.37170(8) 0.42837(7) 0.19560(9) 0.0302(4) Uani 1 1 d . . .
O7 O 0.24778(9) 0.29592(9) 0.75015(9) 0.0419(5) Uani 1 1 d . . .
O8 O 0.37915(8) 0.39684(8) 1.03170(9) 0.0330(4) Uani 1 1 d . . .
O9 O 0.43491(7) 0.43956(7) 0.94425(9) 0.0254(4) Uani 1 1 d . . .
O10 O 0.07482(7) 0.44923(6) 0.55261(9) 0.0252(4) Uani 1 1 d . . .
O11 O 0.12330(8) 0.39940(7) 0.46546(8) 0.0267(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.02357(18) 0.01679(17) 0.01552(17) 0.00252(10) -0.00100(11) -0.00179(11)
Zn2 0.02395(18) 0.01581(17) 0.01395(17) 0.00159(10) 0.00080(11) 0.00163(11)
Zn3 0.03373(19) 0.01410(18) 0.02014(19) -0.00468(12) 0.00163(12) 0.00019(11)
Zn4 0.0375(3) 0.0182(2) 0.0107(2) 0.00437(16) -0.00011(15) 0.00079(16)
C1 0.0276(12) 0.0270(12) 0.0204(11) 0.0052(10) 0.0008(9) 0.0050(10)
C2 0.0295(13) 0.0441(15) 0.0142(11) 0.0002(10) -0.0002(10) 0.0028(11)
C3 0.0323(14) 0.0570(17) 0.0221(12) -0.0034(11) -0.0012(11) -0.0103(12)
C4 0.0325(15) 0.077(2) 0.0250(13) -0.0026(13) 0.0022(11) -0.0199(15)
C5 0.0271(13) 0.086(2) 0.0147(12) -0.0051(13) 0.0007(10) -0.0042(14)
C6 0.0511(17) 0.0623(19) 0.0248(14) -0.0128(13) 0.0038(13) 0.0003(15)
C7 0.0446(16) 0.0471(16) 0.0287(14) -0.0006(12) 0.0092(12) -0.0015(13)
C8 0.0311(14) 0.075(2) 0.0159(12) -0.0054(12) -0.0002(11) -0.0130(14)
C9 0.0284(14) 0.078(2) 0.0243(13) -0.0062(13) 0.0014(11) 0.0008(14)
C10 0.0362(15) 0.0559(17) 0.0229(13) -0.0076(12) 0.0020(11) 0.0007(13)
C11 0.0318(13) 0.0379(14) 0.0182(11) 0.0010(10) 0.0004(10) -0.0056(11)
C12 0.0458(16) 0.0437(16) 0.0269(13) -0.0064(12) -0.0064(12) 0.0014(13)
C13 0.0485(17) 0.0626(19) 0.0228(13) -0.0140(13) -0.0007(12) -0.0042(15)
C14 0.0344(13) 0.0280(12) 0.0181(11) 0.0001(10) -0.0006(10) -0.0070(11)
C15 0.0599(17) 0.0224(13) 0.0242(14) -0.0054(10) 0.0031(12) -0.0032(12)
C16 0.0715(19) 0.0261(14) 0.0225(13) -0.0085(11) 0.0033(13) -0.0026(13)
C17 0.0395(13) 0.0213(12) 0.0314(14) -0.0086(11) 0.0013(11) 0.0006(10)
C18 0.0539(16) 0.0177(12) 0.0302(14) -0.0016(10) -0.0006(12) 0.0011(11)
C19 0.0414(14) 0.0209(12) 0.0222(13) -0.0045(10) -0.0007(10) -0.0004(10)
C20 0.0465(15) 0.0187(12) 0.0306(14) -0.0077(11) 0.0018(11) -0.0020(10)
C21 0.0373(15) 0.0252(13) 0.0637(19) -0.0198(13) 0.0029(14) 0.0031(11)
C22 0.044(2) 0.052(2) 0.201(6) -0.069(3) -0.016(3) 0.0141(18)
C23 0.093(4) 0.102(5) 0.379(14) 0.008(7) -0.094(7) 0.022(4)
C24 0.0414(15) 0.0223(13) 0.0483(16) -0.0148(11) -0.0062(13) -0.0008(11)
C25 0.059(2) 0.0421(19) 0.137(4) -0.044(2) -0.042(2) 0.0063(16)
C26 0.119(5) 0.076(3) 0.238(8) -0.019(4) -0.104(5) 0.003(3)
C27 0.0293(12) 0.0237(11) 0.0227(12) 0.0003(9) -0.0057(10) -0.0016(10)
C28 0.0325(13) 0.0302(13) 0.0261(12) 0.0032(10) -0.0075(11) -0.0049(10)
C29 0.0367(14) 0.0339(14) 0.0270(13) 0.0071(10) -0.0058(11) -0.0114(11)
C30 0.0390(14) 0.0395(15) 0.0257(13) 0.0063(11) -0.0071(11) -0.0103(12)
C31 0.0420(15) 0.0321(13) 0.0302(13) 0.0063(11) -0.0178(12) -0.0088(12)
C32 0.073(2) 0.073(2) 0.0398(17) 0.0212(16) -0.0218(16) -0.049(2)
C33 0.064(2) 0.078(2) 0.0259(14) 0.0164(14) -0.0158(14) -0.0383(18)
C34 0.0325(13) 0.0318(13) 0.0259(12) 0.0053(10) -0.0118(11) -0.0073(11)
C35 0.0351(14) 0.0461(16) 0.0215(12) -0.0063(11) -0.0059(11) 0.0038(12)
C36 0.0337(14) 0.0370(14) 0.0282(13) -0.0092(11) -0.0057(11) 0.0080(11)
C37 0.0258(12) 0.0262(12) 0.0237(12) 0.0012(10) -0.0026(10) -0.0006(9)
C38 0.0495(16) 0.0328(14) 0.0266(13) -0.0068(10) -0.0125(12) 0.0101(12)
C39 0.0561(18) 0.0271(13) 0.0376(15) -0.0017(11) -0.0173(13) 0.0079(12)
C40 0.0238(11) 0.0221(11) 0.0199(12) 0.0002(9) -0.0003(9) -0.0004(9)
N1 0.0329(10) 0.0174(10) 0.0209(10) -0.0039(8) 0.0004(8) -0.0006(8)
N2 0.0302(11) 0.0198(10) 0.0307(11) -0.0081(8) 0.0003(9) -0.0005(8)
N3 0.0306(11) 0.0222(10) 0.0438(13) -0.0117(9) -0.0017(10) 0.0019(9)
O1 0.0246(8) 0.0141(7) 0.0122(7) 0.0007(6) -0.0002(5) 0.0004(5)
O2 0.0270(10) 0.1180(19) 0.0177(9) -0.0138(10) 0.0019(7) -0.0117(11)
O3 0.0311(9) 0.0369(9) 0.0220(8) -0.0056(7) -0.0030(7) 0.0014(7)
O4 0.0388(10) 0.0317(9) 0.0235(8) -0.0038(7) -0.0074(7) 0.0048(8)
O5 0.0452(10) 0.0279(9) 0.0247(9) -0.0027(7) 0.0092(8) -0.0033(8)
O6 0.0291(9) 0.0412(10) 0.0205(8) -0.0033(7) 0.0025(7) -0.0031(7)
O7 0.0585(13) 0.0299(10) 0.0374(11) 0.0090(7) -0.0271(10) -0.0118(8)
O8 0.0366(10) 0.0444(10) 0.0179(8) 0.0032(7) -0.0048(7) -0.0139(8)
O9 0.0332(9) 0.0236(8) 0.0195(8) 0.0004(6) -0.0047(7) -0.0070(7)
O10 0.0341(9) 0.0221(8) 0.0193(8) -0.0021(6) -0.0034(7) 0.0064(7)
O11 0.0301(9) 0.0330(9) 0.0170(8) -0.0014(7) -0.0031(7) 0.0067(7)

_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 O8 1.9301(16) 5_667 ?
Zn1 O1 1.9498(14) . ?
Zn1 O6 1.9770(17) 5_666 ?
Zn1 N3 1.994(2) 3_656 ?
Zn1 Zn2 3.1039(4) . ?
Zn1 Zn3 3.1262(4) . ?
Zn2 O11 1.9392(16) 2_565 ?
Zn2 O1 1.9459(14) . ?
Zn2 O3 1.9655(17) . ?
Zn2 N2 1.9989(19) 3_656 ?
Zn2 Zn3 3.1588(4) . ?
Zn3 O1 1.9270(16) . ?
Zn3 N1 2.0242(19) . ?
Zn3 O5 2.0358(17) 5_666 ?
Zn3 O4 2.0529(17) . ?
Zn3 Zn4 3.0435(3) . ?
Zn4 O1 1.9580(16) 5_667 ?
Zn4 O1 1.9580(16) . ?
Zn4 O10 2.2394(15) 6_657 ?
Zn4 O10 2.2394(15) 2_565 ?
Zn4 O9 2.2594(15) . ?
Zn4 O9 2.2594(15) 5_667 ?
Zn4 Zn3 3.0435(3) 5_667 ?
C1 O5 1.254(3) . ?
C1 O6 1.257(3) . ?
C1 C2 1.494(3) . ?
C2 C7 1.390(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.388(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(4) . ?
C5 O2 1.390(3) . ?
C6 C7 1.378(4) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.368(4) . ?
C8 C9 1.376(4) . ?
C8 O2 1.394(3) . ?
C9 C10 1.390(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C14 1.495(3) . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 O4 1.258(3) . ?
C14 O3 1.258(3) . ?
C15 N1 1.343(3) . ?
C15 C16 1.372(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(4) . ?
C17 C20 1.478(4) . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 N1 1.324(3) . ?
C19 H19A 0.9500 . ?
C20 C24 1.389(4) . ?
C20 C21 1.390(4) . ?
C21 N3 1.340(3) . ?
C21 C22 1.487(5) . ?
C22 C23 1.635(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N2 1.339(3) . ?
C24 C25 1.510(5) . ?
C25 C26 1.473(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O9 1.251(3) . ?
C27 O8 1.272(3) . ?
C27 C28 1.507(3) . ?
C28 C29 1.379(4) . ?
C28 C33 1.385(4) . ?
C29 C30 1.378(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.365(4) . ?
C31 O7 1.391(3) . ?
C32 C33 1.396(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(4) . ?
C34 C39 1.378(4) . ?
C34 O7 1.393(3) . ?
C35 C36 1.383(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C40 1.500(3) . ?
C38 C39 1.389(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 O10 1.255(3) . ?
C40 O11 1.267(3) . ?
N2 N3 1.356(3) . ?
N2 Zn2 1.9989(19) 3_646 ?
N3 Zn1 1.994(2) 3_646 ?
O5 Zn3 2.0358(17) 5_666 ?
O6 Zn1 1.9770(16) 5_666 ?
O8 Zn1 1.9301(16) 5_667 ?
O10 Zn4 2.2394(15) 2_564 ?
O11 Zn2 1.9392(16) 2_564 ?

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
O8 Zn1 O1 115.43(7) 5_667 . ?
O8 Zn1 O6 103.46(7) 5_667 5_666 ?
O1 Zn1 O6 120.57(7) . 5_666 ?
O8 Zn1 N3 114.15(9) 5_667 3_656 ?
O1 Zn1 N3 100.92(8) . 3_656 ?
O6 Zn1 N3 101.89(9) 5_666 3_656 ?
O8 Zn1 Zn2 127.85(5) 5_667 . ?
O1 Zn1 Zn2 37.14(4) . . ?
O6 Zn1 Zn2 128.50(5) 5_666 . ?
N3 Zn1 Zn2 63.86(6) 3_656 . ?
O8 Zn1 Zn3 129.84(6) 5_667 . ?
O1 Zn1 Zn3 36.01(5) . . ?
O6 Zn1 Zn3 84.58(5) 5_666 . ?
N3 Zn1 Zn3 112.19(7) 3_656 . ?
Zn2 Zn1 Zn3 60.930(9) . . ?
O11 Zn2 O1 115.13(7) 2_565 . ?
O11 Zn2 O3 107.02(7) 2_565 . ?
O1 Zn2 O3 118.91(7) . . ?
O11 Zn2 N2 106.89(8) 2_565 3_656 ?
O1 Zn2 N2 101.12(7) . 3_656 ?
O3 Zn2 N2 106.69(8) . 3_656 ?
O11 Zn2 Zn1 120.83(5) 2_565 . ?
O1 Zn2 Zn1 37.22(4) . . ?
O3 Zn2 Zn1 132.03(5) . . ?
N2 Zn2 Zn1 64.12(6) 3_656 . ?
O11 Zn2 Zn3 136.27(5) 2_565 . ?
O1 Zn2 Zn3 35.16(5) . . ?
O3 Zn2 Zn3 83.98(5) . . ?
N2 Zn2 Zn3 110.07(6) 3_656 . ?
Zn1 Zn2 Zn3 59.884(9) . . ?
O1 Zn3 N1 157.46(8) . . ?
O1 Zn3 O5 104.37(7) . 5_666 ?
N1 Zn3 O5 92.95(8) . 5_666 ?
O1 Zn3 O4 102.25(6) . . ?
N1 Zn3 O4 91.92(8) . . ?
O5 Zn3 O4 89.90(8) 5_666 . ?
O1 Zn3 Zn4 38.79(5) . . ?
N1 Zn3 Zn4 118.72(6) . . ?
O5 Zn3 Zn4 128.23(5) 5_666 . ?
O4 Zn3 Zn4 125.34(5) . . ?
O1 Zn3 Zn1 36.50(4) . . ?
N1 Zn3 Zn1 151.85(6) . . ?
O5 Zn3 Zn1 68.58(5) 5_666 . ?
O4 Zn3 Zn1 108.46(5) . . ?
Zn4 Zn3 Zn1 64.952(8) . . ?
O1 Zn3 Zn2 35.55(4) . . ?
N1 Zn3 Zn2 148.94(6) . . ?
O5 Zn3 Zn2 109.03(5) 5_666 . ?
O4 Zn3 Zn2 67.20(5) . . ?
Zn4 Zn3 Zn2 64.090(8) . . ?
Zn1 Zn3 Zn2 59.186(10) . . ?
O1 Zn4 O1 180.0 5_667 . ?
O1 Zn4 O10 97.87(6) 5_667 6_657 ?
O1 Zn4 O10 82.13(6) . 6_657 ?
O1 Zn4 O10 82.13(6) 5_667 2_565 ?
O1 Zn4 O10 97.87(6) . 2_565 ?
O10 Zn4 O10 180.0 6_657 2_565 ?
O1 Zn4 O9 96.35(6) 5_667 . ?
O1 Zn4 O9 83.65(6) . . ?
O10 Zn4 O9 85.03(6) 6_657 . ?
O10 Zn4 O9 94.97(6) 2_565 . ?
O1 Zn4 O9 83.65(6) 5_667 5_667 ?
O1 Zn4 O9 96.35(6) . 5_667 ?
O10 Zn4 O9 94.97(6) 6_657 5_667 ?
O10 Zn4 O9 85.03(6) 2_565 5_667 ?
O9 Zn4 O9 180.00(6) . 5_667 ?
O1 Zn4 Zn3 141.93(5) 5_667 . ?
O1 Zn4 Zn3 38.07(4) . . ?
O10 Zn4 Zn3 55.88(4) 6_657 . ?
O10 Zn4 Zn3 124.12(4) 2_565 . ?
O9 Zn4 Zn3 58.00(4) . . ?
O9 Zn4 Zn3 122.00(4) 5_667 . ?
O1 Zn4 Zn3 38.07(5) 5_667 5_667 ?
O1 Zn4 Zn3 141.93(5) . 5_667 ?
O10 Zn4 Zn3 124.12(4) 6_657 5_667 ?
O10 Zn4 Zn3 55.88(4) 2_565 5_667 ?
O9 Zn4 Zn3 122.00(4) . 5_667 ?
O9 Zn4 Zn3 58.00(4) 5_667 5_667 ?
Zn3 Zn4 Zn3 180.0 . 5_667 ?
O5 C1 O6 124.7(2) . . ?
O5 C1 C2 116.6(2) . . ?
O6 C1 C2 118.8(2) . . ?
C7 C2 C3 118.9(2) . . ?
C7 C2 C1 119.4(2) . . ?
C3 C2 C1 121.7(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 O2 119.5(3) . . ?
C4 C5 O2 119.0(3) . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
C13 C8 C9 121.2(2) . . ?
C13 C8 O2 121.0(3) . . ?
C9 C8 O2 117.8(3) . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 118.8(2) . . ?
C10 C11 C14 121.2(2) . . ?
C12 C11 C14 120.0(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C8 C13 C12 119.7(3) . . ?
C8 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
O4 C14 O3 124.6(2) . . ?
O4 C14 C11 117.1(2) . . ?
O3 C14 C11 118.4(2) . . ?
N1 C15 C16 122.7(3) . . ?
N1 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 116.4(2) . . ?
C16 C17 C20 121.2(2) . . ?
C18 C17 C20 122.4(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
N1 C19 C18 122.8(2) . . ?
N1 C19 H19A 118.6 . . ?
C18 C19 H19A 118.6 . . ?
C24 C20 C21 105.0(2) . . ?
C24 C20 C17 128.5(3) . . ?
C21 C20 C17 126.3(3) . . ?
N3 C21 C20 109.2(2) . . ?
N3 C21 C22 121.8(3) . . ?
C20 C21 C22 129.0(3) . . ?
C21 C22 C23 106.5(5) . . ?
C21 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C20 108.8(2) . . ?
N2 C24 C25 121.4(2) . . ?
C20 C24 C25 129.8(2) . . ?
C26 C25 C24 113.9(4) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C27 O8 125.1(2) . . ?
O9 C27 C28 119.7(2) . . ?
O8 C27 C28 115.1(2) . . ?
C29 C28 C33 118.4(2) . . ?
C29 C28 C27 120.4(2) . . ?
C33 C28 C27 121.2(2) . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C31 C30 C29 119.3(2) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 O7 118.5(2) . . ?
C30 C31 O7 120.6(2) . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C28 C33 C32 120.4(3) . . ?
C28 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C35 C34 C39 120.8(2) . . ?
C35 C34 O7 122.1(2) . . ?
C39 C34 O7 117.0(2) . . ?
C34 C35 C36 119.3(2) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C36 C37 C38 118.7(2) . . ?
C36 C37 C40 120.2(2) . . ?
C38 C37 C40 121.0(2) . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C34 C39 C38 119.4(3) . . ?
C34 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
O10 C40 O11 125.3(2) . . ?
O10 C40 C37 119.0(2) . . ?
O11 C40 C37 115.6(2) . . ?
C19 N1 C15 117.9(2) . . ?
C19 N1 Zn3 126.52(17) . . ?
C15 N1 Zn3 115.50(17) . . ?
C24 N2 N3 108.88(19) . . ?
C24 N2 Zn2 135.71(18) . 3_646 ?
N3 N2 Zn2 115.37(13) . 3_646 ?
C21 N3 N2 108.1(2) . . ?
C21 N3 Zn1 135.3(2) . 3_646 ?
N2 N3 Zn1 116.37(14) . 3_646 ?
Zn3 O1 Zn2 109.29(7) . . ?
Zn3 O1 Zn1 107.49(7) . . ?
Zn2 O1 Zn1 105.64(7) . . ?
Zn3 O1 Zn4 103.14(7) . . ?
Zn2 O1 Zn4 114.99(7) . . ?
Zn1 O1 Zn4 115.98(7) . . ?
C5 O2 C8 113.9(2) . . ?
C14 O3 Zn2 119.33(16) . . ?
C14 O4 Zn3 138.50(16) . . ?
C1 O5 Zn3 139.76(16) . 5_666 ?
C1 O6 Zn1 119.89(15) . 5_666 ?
C31 O7 C34 117.1(2) . . ?
C27 O8 Zn1 125.36(16) . 5_667 ?
C27 O9 Zn4 135.59(15) . . ?
C40 O10 Zn4 136.62(15) . 2_564 ?
C40 O11 Zn2 126.19(15) . 2_564 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        62.49
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.068

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 626.0 22.7
2 0.000 0.500 0.000 626.1 23.0
3 0.500 0.000 0.000 626.1 22.0
4 0.500 0.500 0.500 626.1 22.5
_platon_squeeze_details          
;
Two and a half N,N-dimethylformamide and two water molecules 
were omitted through the squeeze routine. 
;
_database_code_depnum_ccdc_archive 'CCDC 955680'
#######################################################################
#
#                 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_1-300K

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87.50 H81.50 N8.50 O26.50 Zn7'
_chemical_formula_weight         2133.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   cmca

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

_cell_length_a                   21.9889(3)
_cell_length_b                   24.0194(2)
_cell_length_c                   18.0882(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9553.49(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5123
_exptl_absorpt_correction_T_max  0.7829
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52339
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.42
_diffrn_reflns_theta_max         62.55
_reflns_number_total             3922
_reflns_number_gt                3774
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The 'DELU'instruction is used for the modification for the low 
Ueq(max)/Ueq(min) of six benzene C atoms (C2, C3a, C4a, C5, C6a, C7a);
the 'DFIX'instruction is used for the restraint of bond lengths 
of disordered ethyl groups (C22A-C23A, C22B-C23B, C21-C22A, C21-C22B);
the 'EADP'instruction is used for the same Ueq of two disordered parts 
(C22A-C22B, C23A-C23B), to further make the refinement tend to convergence;
the 'ISOR'instruction is used for imposing restrictions
 to avoid the large Ueq(max)/Ueq(min)
values after the anisotropic refinement 
for non-hydrogen atoms (C22A, C22B, C23A, C23B).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+20.7688P] where P=(Fo^2^+2Fc^2^)/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         3922
_refine_ls_number_parameters     320
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.429701(16) 0.582753(14) 0.881726(18) 0.03355(14) Uani 1 1 d . . .
Zn2 Zn 0.5000 0.5000 1.0000 0.0384(2) Uani 1 4 d S . .
Zn3 Zn 0.5000 0.47493(2) 0.83372(3) 0.04090(17) Uani 1 2 d S . .
C1 C 0.38934(14) 0.41289(11) 0.96802(15) 0.0408(6) Uani 1 1 d . A .
C2 C 0.34982(14) 0.38534(12) 0.91146(16) 0.0455(7) Uani 1 1 d U . .
C3A C 0.3031(11) 0.3492(14) 0.9329(10) 0.111(9) Uani 0.49(3) 1 d PU A 1
H3AA H 0.2962 0.3431 0.9829 0.134 Uiso 0.49(3) 1 calc PR A 1
C4A C 0.2669(11) 0.3225(13) 0.8817(9) 0.110(9) Uani 0.49(3) 1 d PU A 1
H4AA H 0.2350 0.2995 0.8958 0.132 Uiso 0.49(3) 1 calc PR A 1
C6A C 0.3195(10) 0.3680(9) 0.7849(11) 0.056(4) Uani 0.49(3) 1 d PU A 1
H6AA H 0.3243 0.3764 0.7350 0.067 Uiso 0.49(3) 1 calc PR A 1
C7A C 0.3554(9) 0.3961(9) 0.8374(10) 0.053(4) Uani 0.49(3) 1 d PU A 1
H7AA H 0.3834 0.4225 0.8215 0.064 Uiso 0.49(3) 1 calc PR A 1
C3B C 0.3291(10) 0.3325(5) 0.9201(10) 0.080(6) Uani 0.51(3) 1 d P A 2
H3BA H 0.3365 0.3137 0.9641 0.096 Uiso 0.51(3) 1 calc PR A 2
C4B C 0.2969(11) 0.3062(5) 0.8638(10) 0.085(6) Uani 0.51(3) 1 d P A 2
H4BA H 0.2858 0.2691 0.8695 0.101 Uiso 0.51(3) 1 calc PR A 2
C6B C 0.3062(10) 0.3870(9) 0.7907(11) 0.057(4) Uani 0.51(3) 1 d P A 2
H6BA H 0.3005 0.4050 0.7457 0.068 Uiso 0.51(3) 1 calc PR A 2
C7B C 0.3379(9) 0.4119(9) 0.8466(11) 0.058(4) Uani 0.51(3) 1 d P A 2
H7BA H 0.3517 0.4482 0.8402 0.069 Uiso 0.51(3) 1 calc PR A 2
C5 C 0.28199(19) 0.33252(15) 0.8030(2) 0.0631(10) Uani 1 1 d U . .
C8 C 0.27827(16) 0.5052(3) 0.56399(19) 0.0917(17) Uani 1 1 d . . .
C9 C 0.26457(19) 0.5466(3) 0.6131(2) 0.115(2) Uani 1 1 d . . .
H9A H 0.2322 0.5706 0.6043 0.138 Uiso 1 1 calc R . .
C10 C 0.29955(18) 0.5522(3) 0.6758(2) 0.0899(16) Uani 1 1 d . . .
H10A H 0.2903 0.5802 0.7095 0.108 Uiso 1 1 calc R . .
C11 C 0.34749(15) 0.51764(17) 0.68960(17) 0.0598(9) Uani 1 1 d . . .
C12 C 0.3595(2) 0.47506(19) 0.6405(2) 0.0741(11) Uani 1 1 d . . .
H12A H 0.3911 0.4503 0.6500 0.089 Uiso 1 1 calc R . .
C13 C 0.3246(2) 0.4689(2) 0.5771(2) 0.0904(15) Uani 1 1 d . . .
H13A H 0.3328 0.4403 0.5439 0.108 Uiso 1 1 calc R . .
C14 C 0.38738(14) 0.52542(13) 0.75592(16) 0.0477(7) Uani 1 1 d . . .
C15 C 0.5000 0.35000(18) 0.8443(3) 0.0595(13) Uani 1 2 d S . .
H15A H 0.5000 0.3551 0.8953 0.071 Uiso 1 2 calc SR . .
C16 C 0.5000 0.29647(19) 0.8168(3) 0.0721(17) Uani 1 2 d S . .
H16A H 0.5000 0.2664 0.8492 0.087 Uiso 1 2 calc SR . .
C17 C 0.5000 0.28713(18) 0.7414(3) 0.0580(12) Uani 1 2 d S . .
C18 C 0.5000 0.3334(2) 0.6977(3) 0.085(2) Uani 1 2 d S . .
H18A H 0.5000 0.3294 0.6465 0.102 Uiso 1 2 calc SR . .
C19 C 0.5000 0.3860(2) 0.7282(3) 0.0756(18) Uani 1 2 d S . .
H19A H 0.5000 0.4168 0.6970 0.091 Uiso 1 2 calc SR . .
C20 C 0.5000 0.23063(17) 0.7086(3) 0.0562(12) Uani 1 2 d S . .
C21 C 0.45008(18) 0.19897(15) 0.6892(3) 0.0733(11) Uani 1 1 d D . .
C22A C 0.3825(3) 0.2099(5) 0.7038(8) 0.110(3) Uani 0.625(10) 1 d PDU B 1
H22A H 0.3755 0.2495 0.6976 0.132 Uiso 0.625(10) 1 calc PR B 1
H22B H 0.3595 0.1911 0.6654 0.132 Uiso 0.625(10) 1 calc PR B 1
C23A C 0.3572(10) 0.1941(11) 0.7730(11) 0.324(13) Uani 0.625(10) 1 d PDU B 1
H23A H 0.3147 0.2034 0.7738 0.486 Uiso 0.625(10) 1 calc PR B 1
H23B H 0.3778 0.2136 0.8120 0.486 Uiso 0.625(10) 1 calc PR B 1
H23C H 0.3620 0.1547 0.7798 0.486 Uiso 0.625(10) 1 calc PR B 1
C22B C 0.3920(6) 0.2242(7) 0.6608(11) 0.110(3) Uani 0.375(10) 1 d PDU B 2
H22C H 0.3918 0.2622 0.6788 0.132 Uiso 0.375(10) 1 calc PR B 2
H22D H 0.3968 0.2266 0.6076 0.132 Uiso 0.375(10) 1 calc PR B 2
C23B C 0.3304(10) 0.2036(18) 0.673(3) 0.324(13) Uani 0.375(10) 1 d PDU B 2
H23D H 0.3018 0.2285 0.6499 0.486 Uiso 0.375(10) 1 calc PR B 2
H23E H 0.3223 0.2014 0.7247 0.486 Uiso 0.375(10) 1 calc PR B 2
H23F H 0.3264 0.1672 0.6510 0.486 Uiso 0.375(10) 1 calc PR B 2
N1 N 0.5000 0.39409(14) 0.80138(19) 0.0490(9) Uani 1 2 d S . .
N2 N 0.46935(13) 0.15109(10) 0.65802(15) 0.0518(6) Uani 1 1 d . . .
O1 O 0.5000 0.53584(9) 0.90228(13) 0.0291(5) Uani 1 2 d S . .
O2 O 0.43062(10) 0.44453(9) 0.94714(11) 0.0472(5) Uani 1 1 d . . .
O3 O 0.37864(10) 0.39984(10) 1.03439(11) 0.0559(6) Uani 1 1 d . . .
O4 O 0.2500 0.30267(16) 0.7500 0.0950(16) Uani 1 2 d S . .
O5 O 0.43439(11) 0.49604(10) 0.75892(12) 0.0566(6) Uani 1 1 d . . .
O6 O 0.37214(10) 0.55998(11) 0.80395(12) 0.0570(6) Uani 1 1 d . . .
O7 O 0.24361(17) 0.5000 0.5000 0.123(2) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0428(2) 0.0298(2) 0.0281(2) 0.00364(12) 0.00386(13) 0.00469(13)
Zn2 0.0632(5) 0.0307(4) 0.0213(3) 0.0067(3) 0.000 0.000
Zn3 0.0598(4) 0.0247(3) 0.0382(3) -0.0097(2) 0.000 0.000
C1 0.0489(16) 0.0382(14) 0.0352(15) 0.0006(11) -0.0077(12) -0.0023(12)
C2 0.0523(17) 0.0470(16) 0.0370(15) 0.0054(13) -0.0119(13) -0.0086(13)
C3A 0.105(13) 0.19(2) 0.042(5) 0.039(10) -0.028(8) -0.093(13)
C4A 0.115(13) 0.152(19) 0.062(6) 0.036(9) -0.035(8) -0.093(13)
C6A 0.064(9) 0.074(11) 0.031(4) 0.002(6) -0.013(5) -0.007(6)
C7A 0.049(8) 0.073(10) 0.038(5) 0.008(6) -0.006(5) -0.022(6)
C3B 0.120(13) 0.056(5) 0.062(9) 0.030(5) -0.059(9) -0.039(7)
C4B 0.138(14) 0.042(4) 0.073(9) 0.017(5) -0.067(9) -0.026(6)
C6B 0.065(8) 0.067(10) 0.038(6) 0.011(6) -0.013(5) -0.008(6)
C7B 0.052(8) 0.070(9) 0.051(7) 0.016(6) -0.010(6) -0.016(6)
C5 0.082(2) 0.0523(19) 0.0553(19) 0.0022(16) -0.0378(19) -0.0051(18)
C8 0.0419(18) 0.204(5) 0.0295(17) -0.013(2) 0.0000(15) -0.007(3)
C9 0.051(2) 0.254(8) 0.039(2) -0.025(3) -0.0032(16) 0.042(3)
C10 0.053(2) 0.177(5) 0.0405(19) -0.023(2) -0.0030(16) 0.028(3)
C11 0.0500(18) 0.100(3) 0.0295(15) -0.0020(16) -0.0002(13) -0.0094(18)
C12 0.081(3) 0.096(3) 0.0448(19) -0.011(2) -0.0165(19) -0.007(2)
C13 0.088(3) 0.142(4) 0.041(2) -0.022(2) -0.008(2) -0.015(3)
C14 0.0495(17) 0.0636(19) 0.0299(14) 0.0042(14) -0.0012(13) -0.0072(15)
C15 0.105(4) 0.033(2) 0.041(2) -0.0087(19) 0.000 0.000
C16 0.137(5) 0.029(2) 0.051(3) -0.006(2) 0.000 0.000
C17 0.091(4) 0.029(2) 0.054(3) -0.014(2) 0.000 0.000
C18 0.172(7) 0.041(3) 0.041(3) -0.017(2) 0.000 0.000
C19 0.156(6) 0.032(2) 0.038(3) -0.0069(19) 0.000 0.000
C20 0.087(3) 0.029(2) 0.053(3) -0.0171(19) 0.000 0.000
C21 0.076(2) 0.0410(18) 0.103(3) -0.0337(19) -0.007(2) 0.0132(17)
C22A 0.088(4) 0.084(5) 0.159(9) -0.062(6) 0.043(5) 0.002(4)
C23A 0.205(17) 0.38(2) 0.39(3) -0.09(2) -0.056(19) 0.059(18)
C22B 0.088(4) 0.084(5) 0.159(9) -0.062(6) 0.043(5) 0.002(4)
C23B 0.205(17) 0.38(2) 0.39(3) -0.09(2) -0.056(19) 0.059(18)
N1 0.082(3) 0.0287(17) 0.0365(18) -0.0099(14) 0.000 0.000
N2 0.0592(14) 0.0326(12) 0.0637(16) -0.0189(12) -0.0054(13) 0.0056(11)
O1 0.0432(13) 0.0214(11) 0.0227(11) 0.0017(9) 0.000 0.000
O2 0.0595(12) 0.0460(11) 0.0362(10) 0.0023(9) -0.0078(9) -0.0178(10)
O3 0.0617(13) 0.0733(14) 0.0327(11) 0.0037(10) -0.0098(9) -0.0242(11)
O4 0.145(4) 0.054(2) 0.086(3) 0.000 -0.084(3) 0.000
O5 0.0706(14) 0.0582(13) 0.0408(12) -0.0063(10) -0.0140(10) 0.0073(12)
O6 0.0524(12) 0.0800(16) 0.0386(11) -0.0083(11) -0.0043(9) 0.0087(11)
O7 0.0434(19) 0.297(8) 0.0299(17) -0.031(3) 0.000 0.000

_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 O3 1.933(2) 4_567 ?
Zn1 O1 1.9487(14) . ?
Zn1 O6 1.970(2) . ?
Zn1 N2 1.993(2) 10_567 ?
Zn1 Zn1 3.0916(7) 12_655 ?
Zn1 Zn3 3.1386(5) . ?
Zn2 O1 1.966(2) 9_667 ?
Zn2 O1 1.966(2) . ?
Zn2 O2 2.2398(19) 12_655 ?
Zn2 O2 2.2398(19) 9_667 ?
Zn2 O2 2.2398(19) . ?
Zn2 O2 2.2398(19) 4_567 ?
Zn2 Zn3 3.0673(5) . ?
Zn2 Zn3 3.0673(5) 9_667 ?
Zn3 O1 1.918(2) . ?
Zn3 N1 2.028(3) . ?
Zn3 O5 2.042(2) . ?
Zn3 O5 2.042(2) 12_655 ?
Zn3 Zn1 3.1386(5) 12_655 ?
C1 O2 1.243(4) . ?
C1 O3 1.263(4) . ?
C1 C2 1.496(4) . ?
C2 C3B 1.357(14) . ?
C2 C7B 1.36(2) . ?
C2 C7A 1.370(19) . ?
C2 C3A 1.400(17) . ?
C3A C4A 1.38(3) . ?
C3A H3AA 0.9300 . ?
C4A C5 1.481(16) . ?
C4A H4AA 0.9300 . ?
C6A C5 1.23(2) . ?
C6A C7A 1.41(3) . ?
C6A H6AA 0.9300 . ?
C7A H7AA 0.9300 . ?
C3B C4B 1.39(2) . ?
C3B H3BA 0.9300 . ?
C4B C5 1.310(14) . ?
C4B H4BA 0.9300 . ?
C6B C7B 1.37(3) . ?
C6B C5 1.43(2) . ?
C6B H6BA 0.9300 . ?
C7B H7BA 0.9300 . ?
C5 O4 1.389(4) . ?
C8 C13 1.362(7) . ?
C8 C9 1.365(8) . ?
C8 O7 1.392(4) . ?
C9 C10 1.377(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.365(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(6) . ?
C11 C14 1.498(4) . ?
C12 C13 1.387(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 O6 1.248(4) . ?
C14 O5 1.253(4) . ?
C15 N1 1.313(6) . ?
C15 C16 1.379(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.382(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.364(7) . ?
C17 C20 1.481(6) . ?
C18 C19 1.380(7) . ?
C18 H18A 0.9300 . ?
C19 N1 1.338(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.381(5) 12_655 ?
C20 C21 1.381(5) . ?
C21 N2 1.349(4) . ?
C21 C22B 1.504(9) . ?
C21 C22A 1.532(7) . ?
C22A C23A 1.421(10) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22B C23B 1.458(10) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
N2 N2 1.348(6) 12_655 ?
N2 Zn1 1.993(2) 10_557 ?
O1 Zn1 1.9487(14) 12_655 ?
O3 Zn1 1.933(2) 4_567 ?
O4 C5 1.389(4) 7_546 ?
O7 C8 1.392(4) 4_566 ?

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
O3 Zn1 O1 115.85(9) 4_567 . ?
O3 Zn1 O6 104.32(10) 4_567 . ?
O1 Zn1 O6 119.04(9) . . ?
O3 Zn1 N2 111.05(11) 4_567 10_567 ?
O1 Zn1 N2 101.42(9) . 10_567 ?
O6 Zn1 N2 104.61(11) . 10_567 ?
O3 Zn1 Zn1 125.50(7) 4_567 12_655 ?
O1 Zn1 Zn1 37.51(5) . 12_655 ?
O6 Zn1 Zn1 129.98(6) . 12_655 ?
N2 Zn1 Zn1 64.05(8) 10_567 12_655 ?
O3 Zn1 Zn3 132.97(7) 4_567 . ?
O1 Zn1 Zn3 35.41(6) . . ?
O6 Zn1 Zn3 83.67(7) . . ?
N2 Zn1 Zn3 111.37(8) 10_567 . ?
Zn1 Zn1 Zn3 60.494(8) 12_655 . ?
O1 Zn2 O1 180.0 9_667 . ?
O1 Zn2 O2 97.09(7) 9_667 12_655 ?
O1 Zn2 O2 82.91(7) . 12_655 ?
O1 Zn2 O2 82.91(7) 9_667 9_667 ?
O1 Zn2 O2 97.09(7) . 9_667 ?
O2 Zn2 O2 94.14(12) 12_655 9_667 ?
O1 Zn2 O2 97.09(7) 9_667 . ?
O1 Zn2 O2 82.91(7) . . ?
O2 Zn2 O2 85.86(12) 12_655 . ?
O2 Zn2 O2 180.00(11) 9_667 . ?
O1 Zn2 O2 82.91(7) 9_667 4_567 ?
O1 Zn2 O2 97.09(7) . 4_567 ?
O2 Zn2 O2 180.0 12_655 4_567 ?
O2 Zn2 O2 85.86(12) 9_667 4_567 ?
O2 Zn2 O2 94.14(12) . 4_567 ?
O1 Zn2 Zn3 142.71(6) 9_667 . ?
O1 Zn2 Zn3 37.29(6) . . ?
O2 Zn2 Zn3 57.63(5) 12_655 . ?
O2 Zn2 Zn3 122.37(5) 9_667 . ?
O2 Zn2 Zn3 57.63(5) . . ?
O2 Zn2 Zn3 122.37(5) 4_567 . ?
O1 Zn2 Zn3 37.29(6) 9_667 9_667 ?
O1 Zn2 Zn3 142.71(6) . 9_667 ?
O2 Zn2 Zn3 122.37(5) 12_655 9_667 ?
O2 Zn2 Zn3 57.63(5) 9_667 9_667 ?
O2 Zn2 Zn3 122.37(5) . 9_667 ?
O2 Zn2 Zn3 57.63(5) 4_567 9_667 ?
Zn3 Zn2 Zn3 180.0 . 9_667 ?
O1 Zn3 N1 156.48(12) . . ?
O1 Zn3 O5 103.83(8) . . ?
N1 Zn3 O5 92.67(10) . . ?
O1 Zn3 O5 103.83(8) . 12_655 ?
N1 Zn3 O5 92.67(10) . 12_655 ?
O5 Zn3 O5 89.91(14) . 12_655 ?
O1 Zn3 Zn2 38.39(7) . . ?
N1 Zn3 Zn2 118.09(10) . . ?
O5 Zn3 Zn2 126.95(7) . . ?
O5 Zn3 Zn2 126.95(7) 12_655 . ?
O1 Zn3 Zn1 36.07(4) . 12_655 ?
N1 Zn3 Zn1 150.446(10) . 12_655 ?
O5 Zn3 Zn1 109.05(7) . 12_655 ?
O5 Zn3 Zn1 68.31(6) 12_655 12_655 ?
Zn2 Zn3 Zn1 64.326(11) . 12_655 ?
O1 Zn3 Zn1 36.07(4) . . ?
N1 Zn3 Zn1 150.446(10) . . ?
O5 Zn3 Zn1 68.31(6) . . ?
O5 Zn3 Zn1 109.05(7) 12_655 . ?
Zn2 Zn3 Zn1 64.326(11) . . ?
Zn1 Zn3 Zn1 59.012(15) 12_655 . ?
O2 C1 O3 125.2(3) . . ?
O2 C1 C2 119.1(3) . . ?
O3 C1 C2 115.6(3) . . ?
C3B C2 C7B 118.2(11) . . ?
C3B C2 C7A 108.6(11) . . ?
C7B C2 C7A 23.9(7) . . ?
C3B C2 C3A 31.0(11) . . ?
C7B C2 C3A 112.8(11) . . ?
C7A C2 C3A 116.9(11) . . ?
C3B C2 C1 122.0(7) . . ?
C7B C2 C1 119.6(9) . . ?
C7A C2 C1 122.2(8) . . ?
C3A C2 C1 120.7(8) . . ?
C4A C3A C2 121.7(14) . . ?
C4A C3A H3AA 119.1 . . ?
C2 C3A H3AA 119.1 . . ?
C3A C4A C5 116.2(12) . . ?
C3A C4A H4AA 121.9 . . ?
C5 C4A H4AA 121.9 . . ?
C5 C6A C7A 121.9(18) . . ?
C5 C6A H6AA 119.1 . . ?
C7A C6A H6AA 119.1 . . ?
C2 C7A C6A 121.3(17) . . ?
C2 C7A H7AA 119.4 . . ?
C6A C7A H7AA 119.4 . . ?
C2 C3B C4B 120.7(11) . . ?
C2 C3B H3BA 119.6 . . ?
C4B C3B H3BA 119.6 . . ?
C5 C4B C3B 121.5(10) . . ?
C5 C4B H4BA 119.3 . . ?
C3B C4B H4BA 119.3 . . ?
C7B C6B C5 118.4(16) . . ?
C7B C6B H6BA 120.8 . . ?
C5 C6B H6BA 120.8 . . ?
C2 C7B C6B 122.1(17) . . ?
C2 C7B H7BA 119.0 . . ?
C6B C7B H7BA 119.0 . . ?
C6A C5 C4B 112.9(11) . . ?
C6A C5 O4 120.9(10) . . ?
C4B C5 O4 117.2(6) . . ?
C6A C5 C6B 22.4(10) . . ?
C4B C5 C6B 118.6(10) . . ?
O4 C5 C6B 123.6(8) . . ?
C6A C5 C4A 121.2(11) . . ?
C4B C5 C4A 34.0(9) . . ?
O4 C5 C4A 117.8(7) . . ?
C6B C5 C4A 112.4(11) . . ?
C13 C8 C9 121.2(4) . . ?
C13 C8 O7 119.8(4) . . ?
C9 C8 O7 119.1(4) . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 C14 121.5(3) . . ?
C12 C11 C14 119.8(3) . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C8 C13 C12 119.3(5) . . ?
C8 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
O6 C14 O5 124.5(3) . . ?
O6 C14 C11 118.9(3) . . ?
O5 C14 C11 116.6(3) . . ?
N1 C15 C16 122.6(4) . . ?
N1 C15 H15A 118.7 . . ?
C16 C15 H15A 118.7 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 116.1(4) . . ?
C18 C17 C20 120.9(4) . . ?
C16 C17 C20 123.0(4) . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
N1 C19 C18 122.0(5) . . ?
N1 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
C21 C20 C21 105.3(4) 12_655 . ?
C21 C20 C17 127.33(19) 12_655 . ?
C21 C20 C17 127.33(19) . . ?
N2 C21 C20 109.0(3) . . ?
N2 C21 C22B 117.9(7) . . ?
C20 C21 C22B 122.7(8) . . ?
N2 C21 C22A 121.5(5) . . ?
C20 C21 C22A 129.3(5) . . ?
C22B C21 C22A 33.5(7) . . ?
C23A C22A C21 119.1(14) . . ?
C23A C22A H22A 107.6 . . ?
C21 C22A H22A 107.6 . . ?
C23A C22A H22B 107.6 . . ?
C21 C22A H22B 107.6 . . ?
H22A C22A H22B 107.0 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C23B C22B C21 127(2) . . ?
C23B C22B H22C 105.5 . . ?
C21 C22B H22C 105.5 . . ?
C23B C22B H22D 105.5 . . ?
C21 C22B H22D 105.5 . . ?
H22C C22B H22D 106.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C15 N1 C19 117.9(4) . . ?
C15 N1 Zn3 127.0(3) . . ?
C19 N1 Zn3 115.1(3) . . ?
N2 N2 C21 108.3(2) 12_655 . ?
N2 N2 Zn1 115.95(8) 12_655 10_557 ?
C21 N2 Zn1 135.7(3) . 10_557 ?
Zn3 O1 Zn1 108.53(8) . 12_655 ?
Zn3 O1 Zn1 108.53(8) . . ?
Zn1 O1 Zn1 104.98(10) 12_655 . ?
Zn3 O1 Zn2 104.32(10) . . ?
Zn1 O1 Zn2 115.13(8) 12_655 . ?
Zn1 O1 Zn2 115.13(8) . . ?
C1 O2 Zn2 137.02(18) . . ?
C1 O3 Zn1 125.8(2) . 4_567 ?
C5 O4 C5 117.8(4) . 7_546 ?
C14 O5 Zn3 138.7(2) . . ?
C14 O6 Zn1 120.6(2) . . ?
C8 O7 C8 113.6(4) 4_566 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        62.55
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.072
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.038 0.500 0.128 1616.5 37.1
2 0.298 0.000 -0.195 1616.0 37.1
_platon_squeeze_details          
;
Two and a half N,N-dimethylformamide and two water molecules 
were omitted through the squeeze routine. 
;
_database_code_depnum_ccdc_archive 'CCDC 955681'