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

#######################################################################
#
#                 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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 B5 N2 O15.50 Zn4'
_chemical_formula_weight         687.80

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'
B B 0.0090 0.0039 '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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   26.8486(6)
_cell_length_b                   9.8558(2)
_cell_length_c                   17.0824(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.816(2)
_cell_angle_gamma                90.00
_cell_volume                     4303.48(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9199
_cell_measurement_theta_min      2.7147
_cell_measurement_theta_max      67.1263

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    5.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13628
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.81
_diffrn_reflns_theta_max         67.23
_reflns_number_total             3855
_reflns_number_gt                3732
_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)+(0.0708P)²+117.4149P] 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     SHELXL
_refine_ls_extinction_coef       0.000129(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3855
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2295
_refine_ls_wR_factor_gt          0.2290
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_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 0.28122(4) 0.24273(9) 0.18406(5) 0.0139(3) Uani 1 1 d . . .
Zn2 Zn 0.27847(4) 0.50257(8) 0.43191(5) 0.0151(3) Uani 1 1 d . . .
Zn3 Zn 0.22461(4) 0.50019(8) 0.07521(6) 0.0144(3) Uani 1 1 d . . .
Zn4 Zn 0.21968(4) 0.25216(8) 0.31917(5) 0.0134(3) Uani 1 1 d . . .
B1 B 0.4598(4) 0.1033(11) 0.3973(6) 0.031(2) Uani 1 1 d . . .
B2 B 0.3798(3) 0.1555(10) 0.2908(5) 0.0246(19) Uani 1 1 d . . .
B3 B 0.3799(3) -0.0206(10) 0.3957(5) 0.0249(19) Uani 1 1 d . . .
B4 B 0.2460(3) -0.0014(7) 0.2475(4) 0.0120(17) Uani 1 1 d . . .
B5 B 0.2500 0.2500 0.0000 0.010(2) Uani 1 2 d S . .
B6 B 0.2500 0.2500 0.5000 0.011(2) Uani 1 2 d S . .
O1 O 0.4354(2) 0.0134(7) 0.4333(4) 0.0395(16) Uani 1 1 d . A .
O2 O 0.3552(2) 0.0648(7) 0.3255(3) 0.0343(15) Uani 1 1 d . A .
O3 O 0.3564(2) 0.2306(6) 0.2242(4) 0.0264(13) Uani 1 1 d . A .
O4 O 0.5123(2) 0.1301(8) 0.4299(4) 0.0465(18) Uani 1 1 d . . .
H1 H 0.5248 0.0811 0.4718 0.056 Uiso 1 1 d R . .
O5 O 0.4342(2) 0.1719(6) 0.3260(3) 0.0304(13) Uani 1 1 d . A .
O6 O 0.3762(3) -0.1651(7) 0.3738(4) 0.0501(18) Uani 1 1 d . A .
H2 H 0.3914 -0.1785 0.3385 0.060 Uiso 1 1 d R . .
O7 O 0.3524(2) 0.0008(6) 0.4583(3) 0.0276(13) Uani 1 1 d . . .
O8 O 0.2501(4) 0.3176(10) 0.5687(6) 0.019(2) Uani 0.50 1 d P . .
O9 O 0.2475(5) 0.1139(12) 0.4976(6) 0.028(3) Uani 0.50 1 d P . .
O10 O 0.2541(4) 0.3166(10) 0.4326(6) 0.020(2) Uani 0.50 1 d P . .
O11 O 0.2526(3) 0.1115(11) 0.0006(5) 0.013(2) Uani 0.50 1 d P . .
O12 O 0.2471(5) 0.3175(11) -0.0703(6) 0.024(2) Uani 0.50 1 d P . .
O13 O 0.2527(4) 0.3155(10) 0.0705(6) 0.019(2) Uani 0.50 1 d P . .
O14 O 0.2402(4) 0.1363(11) 0.2414(6) 0.018(2) Uani 0.501(9) 1 d P A 1
O14' O 0.2452(4) 0.0674(11) 0.1792(6) 0.022(3) Uani 0.499(9) 1 d P . 2
O15 O 0.2486(4) -0.0720(10) 0.1791(6) 0.018(2) Uani 0.501(9) 1 d P . 1
O15' O 0.2501(4) -0.1404(11) 0.2507(6) 0.020(3) Uani 0.499(9) 1 d P . 2
O16 O 0.2430(4) -0.0699(10) 0.3150(6) 0.021(3) Uani 0.501(9) 1 d P . 1
O16' O 0.2398(4) 0.0639(10) 0.3143(6) 0.018(2) Uani 0.499(9) 1 d P . 2
O1W O 0.3867(2) -0.1883(8) 0.5797(4) 0.0457(17) Uani 1 1 d . . .
H3 H 0.3709 -0.1775 0.6148 0.055 Uiso 1 1 d R . .
H4 H 0.3800 -0.2672 0.5583 0.055 Uiso 1 1 d R . .
H5 H 0.4192 -0.1794 0.6012 0.055 Uiso 1 1 d R . .
O2W O 0.1028(3) -0.0244(8) 0.3206(6) 0.066(2) Uani 1 1 d . . .
H6 H 0.0791 0.0074 0.2811 0.079 Uiso 1 1 d R . .
H7 H 0.1136 -0.0998 0.3078 0.079 Uiso 1 1 d R . .
O3W O 0.5000 0.3297(12) 0.2500 0.061(3) Uani 1 2 d S . .
H8 H 0.5315 0.3278 0.2805 0.073 Uiso 0.50 1 d PR . .
H9 H 0.4979 0.2972 0.2033 0.073 Uiso 0.50 1 d PR . .
N1 N 0.1413(3) 0.2537(6) 0.2959(4) 0.0253(15) Uani 1 1 d . A .
H10 H 0.1265 0.2818 0.2438 0.030 Uiso 1 1 calc R . .
H11 H 0.1306 0.1680 0.2994 0.030 Uiso 1 1 calc R . .
N2 N 0.3573(3) 0.5303(9) 0.4700(6) 0.046(2) Uani 1 1 d . . .
H12 H 0.3645 0.6187 0.4660 0.055 Uiso 1 1 calc R . .
H13 H 0.3703 0.5061 0.5232 0.055 Uiso 1 1 calc R . .
C1 C 0.1219(4) 0.3399(15) 0.3507(9) 0.075(3) Uani 1 1 d . . .
H14 H 0.1293 0.4339 0.3416 0.090 Uiso 1 1 calc R A .
H15 H 0.1411 0.3177 0.4072 0.090 Uiso 1 1 calc R . .
C2 C 0.0645(5) 0.3257(18) 0.3391(10) 0.085(3) Uani 1 1 d . A .
H16 H 0.0587 0.2377 0.3602 0.102 Uiso 1 1 calc R . .
H17 H 0.0547 0.3939 0.3727 0.102 Uiso 1 1 calc R . .
C3 C 0.0287(4) 0.3385(15) 0.2538(7) 0.062(3) Uani 1 1 d . . .
H18 H 0.0356 0.2641 0.2214 0.075 Uiso 1 1 calc R A .
H19 H 0.0368 0.4221 0.2304 0.075 Uiso 1 1 calc R . .
C4 C 0.3823(4) 0.4512(15) 0.4217(9) 0.075(3) Uani 1 1 d . . .
H20 H 0.3621 0.4590 0.3641 0.090 Uiso 1 1 calc R . .
H21 H 0.3822 0.3565 0.4371 0.090 Uiso 1 1 calc R . .
C5 C 0.4411(5) 0.4972(18) 0.4328(10) 0.085(3) Uani 1 1 d . . .
H22 H 0.4544 0.4508 0.3933 0.102 Uiso 1 1 calc R . .
H23 H 0.4425 0.5942 0.4240 0.102 Uiso 1 1 calc R . .
C6 C 0.4691(8) 0.466(3) 0.5070(16) 0.159(11) Uani 1 1 d . . .
H24 H 0.4703 0.3697 0.5177 0.191 Uiso 1 1 calc R . .
H25 H 0.4585 0.5151 0.5487 0.191 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 O3 1.927(6) . ?
Zn1 O12 1.950(10) 7 ?
Zn1 O16 1.959(10) 4 ?
Zn1 O15' 1.962(10) 4 ?
Zn1 O14' 1.970(11) . ?
Zn1 O14 1.984(9) . ?
Zn1 O13 1.988(10) . ?
Zn2 O14' 1.918(10) 4 ?
Zn2 O9 1.940(11) 7_556 ?
Zn2 O11 1.940(9) 4 ?
Zn2 O10 1.948(10) . ?
Zn2 O15 1.955(10) 4 ?
Zn2 O12 1.959(11) 6_566 ?
Zn2 N2 2.034(7) . ?
Zn3 O11 1.936(9) 7 ?
Zn3 O8 1.937(10) 6_565 ?
Zn3 O16 1.938(10) 4 ?
Zn3 O16' 1.940(10) 4 ?
Zn3 O7 1.970(6) 4 ?
Zn3 O13 1.982(10) . ?
Zn3 O9 1.984(10) 4 ?
Zn4 O15 1.928(10) 4 ?
Zn4 O16' 1.942(10) . ?
Zn4 O15' 1.948(10) 4 ?
Zn4 O14 1.954(9) . ?
Zn4 O8 1.962(10) 7_556 ?
Zn4 O10 1.979(10) . ?
Zn4 N1 2.018(7) . ?
B1 O1 1.355(11) . ?
B1 O4 1.373(11) . ?
B1 O5 1.378(11) . ?
B2 O3 1.342(11) . ?
B2 O2 1.351(11) . ?
B2 O5 1.408(10) . ?
B3 O2 1.449(10) . ?
B3 O6 1.469(12) . ?
B3 O1 1.471(11) . ?
B3 O7 1.487(10) . ?
B4 O14' 1.343(12) . ?
B4 O16 1.360(12) . ?
B4 O16' 1.365(12) . ?
B4 O14 1.366(13) . ?
B4 O15' 1.374(13) . ?
B4 O15 1.379(12) . ?
B5 O13 1.349(10) . ?
B5 O13 1.349(10) 7 ?
B5 O12 1.353(10) . ?
B5 O12 1.353(10) 7 ?
B5 O11 1.367(11) 7 ?
B5 O11 1.367(11) . ?
B6 O9 1.343(12) 7_556 ?
B6 O9 1.343(12) . ?
B6 O8 1.349(10) 7_556 ?
B6 O8 1.349(10) . ?
B6 O10 1.358(10) . ?
B6 O10 1.358(10) 7_556 ?
O4 H1 0.8446 . ?
O6 H2 0.8334 . ?
O7 Zn3 1.970(6) 4_545 ?
O8 O10 1.326(16) 7_556 ?
O8 O9 1.338(14) 7_556 ?
O8 Zn3 1.937(10) 6_566 ?
O8 Zn4 1.962(10) 7_556 ?
O9 O8 1.338(14) 7_556 ?
O9 O10 1.387(14) 7_556 ?
O9 Zn2 1.940(11) 7_556 ?
O9 Zn3 1.984(10) 4_545 ?
O10 O8 1.326(16) 7_556 ?
O10 O9 1.387(14) 7_556 ?
O11 O12 1.378(13) 7 ?
O11 O13 1.382(13) 7 ?
O11 Zn3 1.936(9) 7 ?
O11 Zn2 1.940(9) 4_545 ?
O12 O13 1.310(16) 7 ?
O12 O11 1.378(13) 7 ?
O12 Zn1 1.950(10) 7 ?
O12 Zn2 1.959(11) 6_565 ?
O13 O12 1.310(16) 7 ?
O13 O11 1.382(13) 7 ?
O14' Zn2 1.918(10) 4_545 ?
O15 Zn4 1.928(10) 4_545 ?
O15 Zn2 1.955(10) 4_545 ?
O15' Zn4 1.948(10) 4_545 ?
O15' Zn1 1.962(10) 4_545 ?
O16 Zn3 1.938(10) 4_545 ?
O16 Zn1 1.959(10) 4_545 ?
O16' Zn3 1.940(10) 4_545 ?
O1W H3 0.8409 . ?
O1W H4 0.8545 . ?
O1W H5 0.8407 . ?
O2W H6 0.8333 . ?
O2W H7 0.8513 . ?
O3W H8 0.8480 . ?
O3W H9 0.8453 . ?
N1 C1 1.472(12) . ?
N1 H10 0.9000 . ?
N1 H11 0.9000 . ?
N2 C4 1.441(13) . ?
N2 H12 0.9000 . ?
N2 H13 0.9000 . ?
C1 C2 1.500(16) . ?
C1 H14 0.9700 . ?
C1 H15 0.9700 . ?
C2 C3 1.485(18) . ?
C2 H16 0.9700 . ?
C2 H17 0.9700 . ?
C3 C3 1.507(18) 2 ?
C3 H18 0.9700 . ?
C3 H19 0.9700 . ?
C4 C5 1.599(17) . ?
C4 H20 0.9700 . ?
C4 H21 0.9700 . ?
C5 C6 1.30(3) . ?
C5 H22 0.9700 . ?
C5 H23 0.9700 . ?
C6 C6 1.87(5) 5_666 ?
C6 H24 0.9700 . ?
C6 H25 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O12 112.5(4) . 7 ?
O3 Zn1 O16 111.7(4) . 4 ?
O12 Zn1 O16 105.4(4) 7 4 ?
O3 Zn1 O15' 114.8(4) . 4 ?
O12 Zn1 O15' 129.8(4) 7 4 ?
O16 Zn1 O15' 40.6(4) 4 4 ?
O3 Zn1 O14' 114.1(4) . . ?
O12 Zn1 O14' 69.8(4) 7 . ?
O16 Zn1 O14' 131.8(5) 4 . ?
O15' Zn1 O14' 104.4(4) 4 . ?
O3 Zn1 O14 118.1(3) . . ?
O12 Zn1 O14 103.0(4) 7 . ?
O16 Zn1 O14 105.0(4) 4 . ?
O15' Zn1 O14 68.3(5) 4 . ?
O14' Zn1 O14 38.5(4) . . ?
O3 Zn1 O13 114.7(3) . . ?
O12 Zn1 O13 38.8(5) 7 . ?
O16 Zn1 O13 68.8(4) 4 . ?
O15' Zn1 O13 103.8(4) 4 . ?
O14' Zn1 O13 103.8(4) . . ?
O14 Zn1 O13 124.5(4) . . ?
O14' Zn2 O9 137.6(5) 4 7_556 ?
O14' Zn2 O11 109.3(4) 4 4 ?
O9 Zn2 O11 70.0(5) 7_556 4 ?
O14' Zn2 O10 108.0(4) 4 . ?
O9 Zn2 O10 41.8(4) 7_556 . ?
O11 Zn2 O10 108.1(4) 4 . ?
O14' Zn2 O15 41.6(5) 4 4 ?
O9 Zn2 O15 106.4(4) 7_556 4 ?
O11 Zn2 O15 133.2(4) 4 4 ?
O10 Zn2 O15 68.1(4) . 4 ?
O14' Zn2 O12 70.7(4) 4 6_566 ?
O9 Zn2 O12 108.3(4) 7_556 6_566 ?
O11 Zn2 O12 41.4(4) 4 6_566 ?
O10 Zn2 O12 135.1(5) . 6_566 ?
O15 Zn2 O12 107.0(4) 4 6_566 ?
O14' Zn2 N2 105.6(4) 4 . ?
O9 Zn2 N2 114.6(5) 7_556 . ?
O11 Zn2 N2 109.3(4) 4 . ?
O10 Zn2 N2 116.3(4) . . ?
O15 Zn2 N2 113.8(4) 4 . ?
O12 Zn2 N2 106.5(4) 6_566 . ?
O11 Zn3 O8 107.4(4) 7 6_565 ?
O11 Zn3 O16 107.8(4) 7 4 ?
O8 Zn3 O16 108.9(4) 6_565 4 ?
O11 Zn3 O16' 132.3(4) 7 4 ?
O8 Zn3 O16' 71.2(4) 6_565 4 ?
O16 Zn3 O16' 39.9(5) 4 4 ?
O11 Zn3 O7 109.0(3) 7 4 ?
O8 Zn3 O7 109.8(4) 6_565 4 ?
O16 Zn3 O7 113.7(4) 4 4 ?
O16' Zn3 O7 116.2(3) 4 4 ?
O11 Zn3 O13 41.3(4) 7 . ?
O8 Zn3 O13 134.8(5) 6_565 . ?
O16 Zn3 O13 69.4(4) 4 . ?
O16' Zn3 O13 104.9(4) 4 . ?
O7 Zn3 O13 111.7(3) 4 . ?
O11 Zn3 O9 69.2(5) 7 4 ?
O8 Zn3 O9 39.9(4) 6_565 4 ?
O16 Zn3 O9 131.7(5) 4 4 ?
O16' Zn3 O9 105.0(4) 4 4 ?
O7 Zn3 O9 112.4(4) 4 4 ?
O13 Zn3 O9 105.8(4) . 4 ?
O15 Zn4 O16' 137.1(4) 4 . ?
O15 Zn4 O15' 41.9(4) 4 4 ?
O16' Zn4 O15' 108.7(4) . 4 ?
O15 Zn4 O14 108.7(4) 4 . ?
O16' Zn4 O14 43.3(4) . . ?
O15' Zn4 O14 69.2(5) 4 . ?
O15 Zn4 O8 104.6(4) 4 7_556 ?
O16' Zn4 O8 70.7(4) . 7_556 ?
O15' Zn4 O8 131.5(4) 4 7_556 ?
O14 Zn4 O8 109.9(4) . 7_556 ?
O15 Zn4 O10 68.0(4) 4 . ?
O16' Zn4 O10 107.2(4) . . ?
O15' Zn4 O10 105.6(4) 4 . ?
O14 Zn4 O10 135.1(4) . . ?
O8 Zn4 O10 39.3(5) 7_556 . ?
O15 Zn4 N1 115.2(4) 4 . ?
O16' Zn4 N1 106.6(4) . . ?
O15' Zn4 N1 118.6(4) 4 . ?
O14 Zn4 N1 111.4(3) . . ?
O8 Zn4 N1 106.9(4) 7_556 . ?
O10 Zn4 N1 109.7(4) . . ?
O1 B1 O4 121.4(8) . . ?
O1 B1 O5 122.8(8) . . ?
O4 B1 O5 115.8(8) . . ?
O3 B2 O2 124.8(7) . . ?
O3 B2 O5 117.0(7) . . ?
O2 B2 O5 118.1(7) . . ?
O2 B3 O6 112.0(7) . . ?
O2 B3 O1 112.0(7) . . ?
O6 B3 O1 108.2(7) . . ?
O2 B3 O7 108.2(7) . . ?
O6 B3 O7 108.2(7) . . ?
O1 B3 O7 108.3(7) . . ?
O14' B4 O16 175.8(9) . . ?
O14' B4 O16' 121.0(9) . . ?
O16 B4 O16' 58.0(7) . . ?
O14' B4 O14 57.4(7) . . ?
O16 B4 O14 121.5(8) . . ?
O16' B4 O14 63.5(6) . . ?
O14' B4 O15' 121.2(8) . . ?
O16 B4 O15' 59.7(6) . . ?
O16' B4 O15' 117.7(8) . . ?
O14 B4 O15' 177.7(9) . . ?
O14' B4 O15 60.8(7) . . ?
O16 B4 O15 119.9(8) . . ?
O16' B4 O15 175.6(9) . . ?
O14 B4 O15 118.1(8) . . ?
O15' B4 O15 60.5(6) . . ?
O13 B5 O13 180.0(12) . 7 ?
O13 B5 O12 122.0(7) . . ?
O13 B5 O12 58.0(7) 7 . ?
O13 B5 O12 58.0(7) . 7 ?
O13 B5 O12 122.0(7) 7 7 ?
O12 B5 O12 180.0(13) . 7 ?
O13 B5 O11 61.2(6) . 7 ?
O13 B5 O11 118.8(6) 7 7 ?
O12 B5 O11 60.9(6) . 7 ?
O12 B5 O11 119.1(6) 7 7 ?
O13 B5 O11 118.8(6) . . ?
O13 B5 O11 61.2(6) 7 . ?
O12 B5 O11 119.1(6) . . ?
O12 B5 O11 60.9(6) 7 . ?
O11 B5 O11 180.0 7 . ?
O9 B6 O9 180.000(2) 7_556 . ?
O9 B6 O8 120.4(6) 7_556 7_556 ?
O9 B6 O8 59.6(6) . 7_556 ?
O9 B6 O8 59.6(6) 7_556 . ?
O9 B6 O8 120.4(6) . . ?
O8 B6 O8 180.000(3) 7_556 . ?
O9 B6 O10 61.8(6) 7_556 . ?
O9 B6 O10 118.2(6) . . ?
O8 B6 O10 58.7(7) 7_556 . ?
O8 B6 O10 121.3(7) . . ?
O9 B6 O10 118.2(6) 7_556 7_556 ?
O9 B6 O10 61.8(6) . 7_556 ?
O8 B6 O10 121.3(7) 7_556 7_556 ?
O8 B6 O10 58.7(7) . 7_556 ?
O10 B6 O10 180.0(9) . 7_556 ?
B1 O1 B3 121.1(7) . . ?
B2 O2 B3 125.9(6) . . ?
B2 O3 Zn1 120.2(5) . . ?
B1 O4 H1 109.1 . . ?
B1 O5 B2 119.5(7) . . ?
B3 O6 H2 109.2 . . ?
B3 O7 Zn3 119.9(5) . 4_545 ?
O10 O8 O9 120.9(10) 7_556 7_556 ?
O10 O8 B6 61.0(6) 7_556 . ?
O9 O8 B6 60.0(6) 7_556 . ?
O10 O8 Zn3 153.6(9) 7_556 6_566 ?
O9 O8 Zn3 72.0(6) 7_556 6_566 ?
B6 O8 Zn3 126.9(6) . 6_566 ?
O10 O8 Zn4 71.0(6) 7_556 7_556 ?
O9 O8 Zn4 153.0(9) 7_556 7_556 ?
B6 O8 Zn4 124.5(6) . 7_556 ?
Zn3 O8 Zn4 108.5(5) 6_566 7_556 ?
O8 O9 B6 60.4(6) 7_556 . ?
O8 O9 O10 120.1(11) 7_556 7_556 ?
B6 O9 O10 59.7(6) . 7_556 ?
O8 O9 Zn2 160.8(10) 7_556 7_556 ?
B6 O9 Zn2 126.6(6) . 7_556 ?
O10 O9 Zn2 69.4(6) 7_556 7_556 ?
O8 O9 Zn3 68.2(6) 7_556 4_545 ?
B6 O9 Zn3 123.9(6) . 4_545 ?
O10 O9 Zn3 159.2(10) 7_556 4_545 ?
Zn2 O9 Zn3 109.3(6) 7_556 4_545 ?
O8 O10 B6 60.3(6) 7_556 . ?
O8 O10 O9 118.9(9) 7_556 7_556 ?
B6 O10 O9 58.6(6) . 7_556 ?
O8 O10 Zn2 164.7(9) 7_556 . ?
B6 O10 Zn2 125.0(6) . . ?
O9 O10 Zn2 68.8(6) 7_556 . ?
O8 O10 Zn4 69.6(6) 7_556 . ?
B6 O10 Zn4 122.7(6) . . ?
O9 O10 Zn4 150.8(9) 7_556 . ?
Zn2 O10 Zn4 110.7(5) . . ?
B5 O11 O12 59.1(6) . 7 ?
B5 O11 O13 58.8(6) . 7 ?
O12 O11 O13 117.8(10) 7 7 ?
B5 O11 Zn3 126.0(6) . 7 ?
O12 O11 Zn3 161.2(8) 7 7 ?
O13 O11 Zn3 71.1(6) 7 7 ?
B5 O11 Zn2 121.8(6) . 4_545 ?
O12 O11 Zn2 70.0(6) 7 4_545 ?
O13 O11 Zn2 149.7(7) 7 4_545 ?
Zn3 O11 Zn2 111.4(5) 7 4_545 ?
O13 O12 B5 60.8(6) 7 . ?
O13 O12 O11 120.8(9) 7 7 ?
B5 O12 O11 60.0(6) . 7 ?
O13 O12 Zn1 72.1(6) 7 7 ?
B5 O12 Zn1 129.3(7) . 7 ?
O11 O12 Zn1 155.8(9) 7 7 ?
O13 O12 Zn2 154.6(9) 7 6_565 ?
B5 O12 Zn2 121.3(6) . 6_565 ?
O11 O12 Zn2 68.6(6) 7 6_565 ?
Zn1 O12 Zn2 109.2(5) 7 6_565 ?
O12 O13 B5 61.2(6) 7 . ?
O12 O13 O11 121.2(9) 7 7 ?
B5 O13 O11 60.1(6) . 7 ?
O12 O13 Zn3 157.1(9) 7 . ?
B5 O13 Zn3 124.0(6) . . ?
O11 O13 Zn3 67.6(6) 7 . ?
O12 O13 Zn1 69.0(6) 7 . ?
B5 O13 Zn1 126.7(7) . . ?
O11 O13 Zn1 162.0(8) 7 . ?
Zn3 O13 Zn1 109.2(5) . . ?
B4 O14 Zn4 125.4(7) . . ?
B4 O14 Zn1 119.6(7) . . ?
Zn4 O14 Zn1 110.0(5) . . ?
B4 O14' Zn2 127.1(7) . 4_545 ?
B4 O14' Zn1 122.0(7) . . ?
Zn2 O14' Zn1 110.1(5) 4_545 . ?
B4 O15 Zn4 125.3(7) . 4_545 ?
B4 O15 Zn2 122.1(7) . 4_545 ?
Zn4 O15 Zn2 112.6(5) 4_545 4_545 ?
B4 O15' Zn4 124.1(7) . 4_545 ?
B4 O15' Zn1 124.4(7) . 4_545 ?
Zn4 O15' Zn1 111.1(5) 4_545 4_545 ?
B4 O16 Zn3 121.2(7) . 4_545 ?
B4 O16 Zn1 125.5(7) . 4_545 ?
Zn3 O16 Zn1 112.3(5) 4_545 4_545 ?
B4 O16' Zn3 120.8(7) . 4_545 ?
B4 O16' Zn4 126.4(7) . . ?
Zn3 O16' Zn4 109.2(5) 4_545 . ?
H3 O1W H4 109.6 . . ?
H3 O1W H5 110.9 . . ?
H4 O1W H5 109.6 . . ?
H6 O2W H7 110.9 . . ?
H8 O3W H9 109.8 . . ?
C1 N1 Zn4 115.4(6) . . ?
C1 N1 H10 108.4 . . ?
Zn4 N1 H10 108.4 . . ?
C1 N1 H11 108.4 . . ?
Zn4 N1 H11 108.4 . . ?
H10 N1 H11 107.5 . . ?
C4 N2 Zn2 111.4(7) . . ?
C4 N2 H12 109.4 . . ?
Zn2 N2 H12 109.4 . . ?
C4 N2 H13 109.4 . . ?
Zn2 N2 H13 109.4 . . ?
H12 N2 H13 108.0 . . ?
N1 C1 C2 114.3(10) . . ?
N1 C1 H14 108.7 . . ?
C2 C1 H14 108.7 . . ?
N1 C1 H15 108.7 . . ?
C2 C1 H15 108.7 . . ?
H14 C1 H15 107.6 . . ?
C3 C2 C1 116.8(12) . . ?
C3 C2 H16 108.1 . . ?
C1 C2 H16 108.1 . . ?
C3 C2 H17 108.1 . . ?
C1 C2 H17 108.1 . . ?
H16 C2 H17 107.3 . . ?
C2 C3 C3 115.0(13) . 2 ?
C2 C3 H18 108.5 . . ?
C3 C3 H18 108.5 2 . ?
C2 C3 H19 108.5 . . ?
C3 C3 H19 108.5 2 . ?
H18 C3 H19 107.5 . . ?
N2 C4 C5 113.2(10) . . ?
N2 C4 H20 108.9 . . ?
C5 C4 H20 108.9 . . ?
N2 C4 H21 108.9 . . ?
C5 C4 H21 108.9 . . ?
H20 C4 H21 107.7 . . ?
C6 C5 C4 107.8(17) . . ?
C6 C5 H22 110.1 . . ?
C4 C5 H22 110.1 . . ?
C6 C5 H23 110.1 . . ?
C4 C5 H23 110.1 . . ?
H22 C5 H23 108.5 . . ?
C5 C6 C6 94(2) . 5_666 ?
C5 C6 H24 113.0 . . ?
C6 C6 H24 113.0 5_666 . ?
C5 C6 H25 113.0 . . ?
C6 C6 H25 113.0 5_666 . ?
H24 C6 H25 110.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.23
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.176
_database_code_depnum_ccdc_archive 'CCDC 961211'
