# Electronic Supplementary Material (ESI) for ChemComm.
# 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 retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1
# start Validation Reply Form
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W 
RESPONSE: H atoms of water molecules were not located or included 
in the refinement but are included in the formula.
;
_vrf_PLAT041_1                   
;
PROBLEM:  Calc. and Reported SumFormula    Strings  Differ          ? Check 
RESPONSE: See response to "PLAT306_ALERT_2_B"
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Be O40 W12, 6(C2 H8 N), 4(H2 O)'
_chemical_formula_sum            'C12 H56 Be N6 O44 W12'
_chemical_formula_weight         3203.84

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'
Be Be 0.0005 0.0002 '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'
W W -0.8490 6.8722 '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                   13.1943(3)
_cell_length_b                   19.4817(5)
_cell_length_c                   21.0895(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2180(10)
_cell_angle_gamma                90.00
_cell_volume                     5230.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      35.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5656
_exptl_absorpt_coefficient_mu    26.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1779
_exptl_absorpt_correction_T_max  0.3522
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33930
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         35.69
_reflns_number_total             11991
_reflns_number_gt                10035
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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)+(0.0057P)²+289.8377P] 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         11991
_refine_ls_number_parameters     356
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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
W1 W 0.18771(2) 0.239533(15) 0.246491(16) 0.01755(6) Uani 1 1 d . . .
W2 W 0.24732(2) 0.355630(17) 0.361412(16) 0.01940(6) Uani 1 1 d . . .
W3 W 0.07593(3) 0.236467(16) 0.367305(16) 0.01819(6) Uani 1 1 d . . .
W4 W -0.11067(3) 0.371449(16) 0.383376(16) 0.01784(6) Uani 1 1 d . . .
W5 W 0.05466(3) 0.490858(16) 0.368661(17) 0.01920(6) Uani 1 1 d . . .
W6 W -0.17917(2) 0.487122(16) 0.268097(17) 0.01853(6) Uani 1 1 d . . .
O1 O 0.2696(5) 0.1805(3) 0.2238(4) 0.0280(13) Uani 1 1 d . . .
O1W O 0.4038(9) 0.3619(7) 0.2086(8) 0.089(4) Uani 1 1 d . . .
O2 O 0.2956(5) 0.2872(3) 0.3089(3) 0.0200(10) Uani 1 1 d . . .
O2W O 0.429(2) 0.4066(15) 0.0866(13) 0.100(10) Uani 0.61(3) 1 d PU . .
O3 O 0.1541(5) 0.1866(3) 0.3161(3) 0.0200(11) Uani 1 1 d . . .
O3W O 0.429(2) 0.3371(19) 0.0921(16) 0.073(11) Uani 0.39(3) 1 d PU . .
O4 O 0.0985(4) 0.3129(3) 0.2932(3) 0.0153(9) Uani 1 1 d . . .
O5 O 0.2071(5) 0.2845(3) 0.4112(3) 0.0233(11) Uani 1 1 d . . .
O6 O 0.2456(5) 0.4184(3) 0.2907(3) 0.0212(11) Uani 1 1 d . . .
O7 O 0.3673(5) 0.3761(4) 0.4137(4) 0.0322(15) Uani 1 1 d . . .
O8 O -0.0521(5) 0.2104(3) 0.3090(3) 0.0201(10) Uani 1 1 d . . .
O9 O 0.0871(6) 0.1745(4) 0.4278(3) 0.0304(14) Uani 1 1 d . . .
O10 O 0.1614(5) 0.4201(3) 0.3899(3) 0.0211(11) Uani 1 1 d . . .
O11 O 0.0020(5) 0.3069(3) 0.3996(3) 0.0211(11) Uani 1 1 d . . .
O12 O -0.0447(4) 0.4142(3) 0.3022(3) 0.0156(9) Uani 1 1 d . . .
O13 O -0.0159(5) 0.4420(3) 0.4257(3) 0.0208(11) Uani 1 1 d . . .
O14 O -0.1837(5) 0.3077(3) 0.3177(3) 0.0201(11) Uani 1 1 d . . .
O15 O -0.1653(6) 0.3522(4) 0.4460(3) 0.0291(14) Uani 1 1 d . . .
O16 O 0.1113(5) 0.5168(3) 0.2977(3) 0.0215(11) Uani 1 1 d . . .
O17 O 0.1134(6) 0.5521(4) 0.4253(4) 0.0308(14) Uani 1 1 d . . .
O18 O -0.0723(5) 0.5403(3) 0.3303(3) 0.0221(11) Uani 1 1 d . . .
O19 O -0.2100(4) 0.4405(3) 0.3412(3) 0.0195(10) Uani 1 1 d . . .
O20 O -0.2777(5) 0.5468(3) 0.2576(4) 0.0279(13) Uani 1 1 d . . .
N1 N 0.3100(9) 0.3852(6) -0.0306(6) 0.053(3) Uani 1 1 d . . .
H1A H 0.2433 0.3989 -0.0354 0.064 Uiso 1 1 calc R . .
H1B H 0.3425 0.3855 0.0127 0.064 Uiso 1 1 calc R . .
N2 N 0.5000 0.1548(7) 0.2500 0.055(4) Uani 1 2 d S . .
H2A H 0.4440 0.1275 0.2470 0.066 Uiso 0.50 1 calc PR . .
H2B H 0.5561 0.1275 0.2530 0.066 Uiso 0.50 1 calc PR . .
N3 N 0.5000 0.5720(6) 0.2500 0.034(3) Uani 1 2 d S . .
H3A H 0.5561 0.5993 0.2532 0.041 Uiso 0.50 1 calc PR . .
H3B H 0.4439 0.5993 0.2468 0.041 Uiso 0.50 1 calc PR . .
N4 N 0.3254(11) 0.1387(8) 0.4722(6) 0.067(4) Uani 1 1 d . . .
H4A H 0.2688 0.1660 0.4665 0.081 Uiso 1 1 calc R . .
H4B H 0.3544 0.1348 0.5157 0.081 Uiso 1 1 calc R . .
C11 C 0.309(2) 0.3149(14) -0.0554(14) 0.121(9) Uani 1 1 d U . .
H11A H 0.2859 0.3153 -0.1025 0.182 Uiso 1 1 calc R . .
H11B H 0.2630 0.2872 -0.0380 0.182 Uiso 1 1 calc R . .
H11C H 0.3792 0.2963 -0.0420 0.182 Uiso 1 1 calc R . .
C21 C 0.4826(10) 0.1946(6) 0.1894(7) 0.045(3) Uani 1 1 d . . .
H21A H 0.4256 0.2260 0.1866 0.067 Uiso 1 1 calc R . .
H21B H 0.4656 0.1641 0.1524 0.067 Uiso 1 1 calc R . .
H21C H 0.5451 0.2197 0.1894 0.067 Uiso 1 1 calc R . .
C12 C 0.362(2) 0.4333(15) -0.0638(14) 0.124(9) Uani 1 1 d U . .
H22A H 0.4367 0.4290 -0.0468 0.185 Uiso 1 1 calc R . .
H22B H 0.3409 0.4792 -0.0566 0.185 Uiso 1 1 calc R . .
H22C H 0.3428 0.4236 -0.1100 0.185 Uiso 1 1 calc R . .
C31 C 0.4832(10) 0.5320(7) 0.1902(6) 0.041(3) Uani 1 1 d . . .
H31A H 0.5413 0.5013 0.1936 0.062 Uiso 1 1 calc R . .
H31B H 0.4776 0.5622 0.1535 0.062 Uiso 1 1 calc R . .
H31C H 0.4196 0.5059 0.1839 0.062 Uiso 1 1 calc R . .
C41 C 0.2897(14) 0.0693(8) 0.4455(8) 0.065(4) Uani 1 1 d . . .
H41A H 0.2445 0.0738 0.4018 0.098 Uiso 1 1 calc R . .
H41B H 0.2519 0.0475 0.4732 0.098 Uiso 1 1 calc R . .
H41C H 0.3496 0.0419 0.4442 0.098 Uiso 1 1 calc R . .
C42 C 0.4002(14) 0.1715(10) 0.4430(7) 0.070(5) Uani 1 1 d . . .
H42A H 0.4561 0.1401 0.4427 0.105 Uiso 1 1 calc R . .
H42B H 0.4284 0.2115 0.4682 0.105 Uiso 1 1 calc R . .
H42C H 0.3658 0.1849 0.3988 0.105 Uiso 1 1 calc R . .
Be1 Be 0.0000 0.3642(7) 0.2500 0.023(3) Uani 1 2 d SU . .


_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
W1 O1 1.728(6) . ?
W1 O14 1.887(6) 2 ?
W1 O2 1.907(6) . ?
W1 O3 1.938(5) . ?
W1 O8 1.948(6) 2 ?
W1 O4 2.238(5) . ?
W2 O7 1.722(7) . ?
W2 O10 1.894(6) . ?
W2 O5 1.896(6) . ?
W2 O6 1.924(6) . ?
W2 O2 1.944(6) . ?
W2 O4 2.266(6) . ?
W3 O9 1.734(6) . ?
W3 O8 1.879(6) . ?
W3 O11 1.909(6) . ?
W3 O3 1.939(6) . ?
W3 O5 1.972(6) . ?
W3 O4 2.234(5) . ?
W4 O15 1.705(6) . ?
W4 O11 1.909(6) . ?
W4 O13 1.914(6) . ?
W4 O14 1.920(6) . ?
W4 O19 1.926(6) . ?
W4 O12 2.273(5) . ?
W5 O17 1.722(6) . ?
W5 O16 1.907(6) . ?
W5 O18 1.918(6) . ?
W5 O10 1.936(6) . ?
W5 O13 1.952(6) . ?
W5 O12 2.224(5) . ?
W6 O20 1.714(6) . ?
W6 O6 1.878(6) 2 ?
W6 O19 1.923(6) . ?
W6 O16 1.928(6) 2 ?
W6 O18 1.953(6) . ?
W6 O12 2.238(5) . ?
O4 Be1 1.701(10) . ?
O6 W6 1.878(6) 2 ?
O8 W1 1.948(6) 2 ?
O12 Be1 1.689(10) . ?
O14 W1 1.887(6) 2 ?
O16 W6 1.928(6) 2 ?
N1 C12 1.45(3) . ?
N1 C11 1.46(3) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C21 1.460(14) 2_655 ?
N2 C21 1.460(14) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C31 1.449(13) 2_655 ?
N3 C31 1.449(13) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C42 1.44(2) . ?
N4 C41 1.49(2) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H22A 0.9600 . ?
C12 H22B 0.9600 . ?
C12 H22C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Be1 O12 1.689(10) 2 ?
Be1 O4 1.701(10) 2 ?

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
O1 W1 O14 99.9(3) . 2 ?
O1 W1 O2 96.2(3) . . ?
O14 W1 O2 91.6(3) 2 . ?
O1 W1 O3 98.0(3) . . ?
O14 W1 O3 161.6(2) 2 . ?
O2 W1 O3 90.8(3) . . ?
O1 W1 O8 100.5(3) . 2 ?
O14 W1 O8 85.7(3) 2 2 ?
O2 W1 O8 163.3(2) . 2 ?
O3 W1 O8 86.8(3) . 2 ?
O1 W1 O4 170.3(3) . . ?
O14 W1 O4 87.0(2) 2 . ?
O2 W1 O4 76.6(2) . . ?
O3 W1 O4 75.8(2) . . ?
O8 W1 O4 86.8(2) 2 . ?
O7 W2 O10 99.7(3) . . ?
O7 W2 O5 99.1(3) . . ?
O10 W2 O5 91.8(3) . . ?
O7 W2 O6 99.8(3) . . ?
O10 W2 O6 86.4(3) . . ?
O5 W2 O6 161.0(3) . . ?
O7 W2 O2 98.1(3) . . ?
O10 W2 O2 161.6(3) . . ?
O5 W2 O2 89.7(3) . . ?
O6 W2 O2 86.2(2) . . ?
O7 W2 O4 171.7(3) . . ?
O10 W2 O4 87.4(2) . . ?
O5 W2 O4 76.2(2) . . ?
O6 W2 O4 84.8(2) . . ?
O2 W2 O4 75.3(2) . . ?
O9 W3 O8 100.4(3) . . ?
O9 W3 O11 101.0(3) . . ?
O8 W3 O11 88.4(3) . . ?
O9 W3 O3 96.1(3) . . ?
O8 W3 O3 91.1(3) . . ?
O11 W3 O3 162.7(2) . . ?
O9 W3 O5 95.2(3) . . ?
O8 W3 O5 164.3(2) . . ?
O11 W3 O5 87.7(3) . . ?
O3 W3 O5 88.3(3) . . ?
O9 W3 O4 167.7(3) . . ?
O8 W3 O4 89.1(2) . . ?
O11 W3 O4 86.8(2) . . ?
O3 W3 O4 75.9(2) . . ?
O5 W3 O4 75.6(2) . . ?
O15 W4 O11 100.6(3) . . ?
O15 W4 O13 98.9(3) . . ?
O11 W4 O13 90.4(3) . . ?
O15 W4 O14 100.5(3) . . ?
O11 W4 O14 85.6(3) . . ?
O13 W4 O14 160.6(2) . . ?
O15 W4 O19 97.8(3) . . ?
O11 W4 O19 161.3(2) . . ?
O13 W4 O19 89.8(3) . . ?
O14 W4 O19 88.1(3) . . ?
O15 W4 O12 171.1(3) . . ?
O11 W4 O12 86.7(2) . . ?
O13 W4 O12 75.9(2) . . ?
O14 W4 O12 85.0(2) . . ?
O19 W4 O12 75.2(2) . . ?
O17 W5 O16 99.4(3) . . ?
O17 W5 O18 97.4(3) . . ?
O16 W5 O18 90.9(3) . . ?
O17 W5 O10 99.5(3) . . ?
O16 W5 O10 87.6(3) . . ?
O18 W5 O10 163.1(2) . . ?
O17 W5 O13 96.4(3) . . ?
O16 W5 O13 164.0(2) . . ?
O18 W5 O13 90.0(3) . . ?
O10 W5 O13 86.9(3) . . ?
O17 W5 O12 170.3(3) . . ?
O16 W5 O12 88.3(2) . . ?
O18 W5 O12 76.5(2) . . ?
O10 W5 O12 86.6(2) . . ?
O13 W5 O12 76.3(2) . . ?
O20 W6 O6 101.0(3) . 2 ?
O20 W6 O19 96.3(3) . . ?
O6 W6 O19 91.9(3) 2 . ?
O20 W6 O16 100.6(3) . 2 ?
O6 W6 O16 87.8(3) 2 2 ?
O19 W6 O16 162.8(2) . 2 ?
O20 W6 O18 96.7(3) . . ?
O6 W6 O18 162.1(2) 2 . ?
O19 W6 O18 88.8(3) . . ?
O16 W6 O18 86.3(3) 2 . ?
O20 W6 O12 169.0(3) . . ?
O6 W6 O12 87.3(2) 2 . ?
O19 W6 O12 76.1(2) . . ?
O16 W6 O12 86.7(2) 2 . ?
O18 W6 O12 75.5(2) . . ?
W1 O2 W2 115.5(3) . . ?
W3 O3 W1 114.6(3) . . ?
Be1 O4 W3 122.9(3) . . ?
Be1 O4 W1 123.7(3) . . ?
W3 O4 W1 93.68(19) . . ?
Be1 O4 W2 122.5(5) . . ?
W3 O4 W2 93.0(2) . . ?
W1 O4 W2 92.61(19) . . ?
W2 O5 W3 115.2(3) . . ?
W6 O6 W2 150.8(3) 2 . ?
W3 O8 W1 147.2(3) . 2 ?
W2 O10 W5 149.1(3) . . ?
W3 O11 W4 148.9(4) . . ?
Be1 O12 W5 123.3(3) . . ?
Be1 O12 W6 122.7(3) . . ?
W5 O12 W6 93.62(19) . . ?
Be1 O12 W4 123.2(5) . . ?
W5 O12 W4 92.9(2) . . ?
W6 O12 W4 92.68(19) . . ?
W4 O13 W5 114.9(3) . . ?
W1 O14 W4 152.5(3) 2 . ?
W5 O16 W6 146.9(3) . 2 ?
W5 O18 W6 114.4(3) . . ?
W4 O19 W6 116.0(3) . . ?
C12 N1 C11 113.0(18) . . ?
C12 N1 H1A 109.0 . . ?
C11 N1 H1A 109.0 . . ?
C12 N1 H1B 109.0 . . ?
C11 N1 H1B 109.0 . . ?
H1A N1 H1B 107.8 . . ?
C21 N2 C21 116.0(14) 2_655 . ?
C21 N2 H2A 108.3 2_655 . ?
C21 N2 H2A 108.3 . . ?
C21 N2 H2B 108.3 2_655 . ?
C21 N2 H2B 108.3 . . ?
H2A N2 H2B 107.4 . . ?
C31 N3 C31 115.0(13) 2_655 . ?
C31 N3 H3A 108.5 2_655 . ?
C31 N3 H3A 108.5 . . ?
C31 N3 H3B 108.5 2_655 . ?
C31 N3 H3B 108.5 . . ?
H3A N3 H3B 107.5 . . ?
C42 N4 C41 115.1(13) . . ?
C42 N4 H4A 108.5 . . ?
C41 N4 H4A 108.5 . . ?
C42 N4 H4B 108.5 . . ?
C41 N4 H4B 108.5 . . ?
H4A N4 H4B 107.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C12 H22A 109.5 . . ?
N1 C12 H22B 109.5 . . ?
H22A C12 H22B 109.5 . . ?
N1 C12 H22C 109.5 . . ?
H22A C12 H22C 109.5 . . ?
H22B C12 H22C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O12 Be1 O12 109.5(9) . 2 ?
O12 Be1 O4 109.8(3) . . ?
O12 Be1 O4 109.9(3) 2 . ?
O12 Be1 O4 109.9(3) . 2 ?
O12 Be1 O4 109.8(3) 2 2 ?
O4 Be1 O4 108.1(8) . 2 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         3.038
_refine_diff_density_min         -2.603
_refine_diff_density_rms         0.389
_database_code_depnum_ccdc_archive 'CCDC 993391'
