# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 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.
#
#  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            'C35 H34 Be Cl2 N2 O4'
_chemical_formula_weight         626.55

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'
Cl Cl 0.1484 0.1585 '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                   21.027(4)
_cell_length_b                   9.855(2)
_cell_length_c                   15.357(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.44(3)
_cell_angle_gamma                90.00
_cell_volume                     3129.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.795

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      no
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13583
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3561
_reflns_number_gt                1553
_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^)+(0.1029P)^2^+0.2435P] 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         3561
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2437
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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
Be Be 0.5000 0.3804(8) -0.2500 0.062(2) Uani 1 2 d S . .
O1 O 0.44208(17) 0.4656(3) -0.2272(2) 0.0716(10) Uani 1 1 d . . .
O2 O 0.52471(13) 0.2827(3) -0.16407(19) 0.0545(8) Uani 1 1 d . . .
N N 0.72220(17) -0.2444(4) 0.2219(3) 0.0663(10) Uani 1 1 d . . .
C1 C 0.4233(2) 0.4628(4) -0.1510(3) 0.0575(11) Uani 1 1 d . . .
C2 C 0.3727(2) 0.5493(5) -0.1360(4) 0.0727(14) Uani 1 1 d . . .
H2A H 0.3526 0.6052 -0.1816 0.087 Uiso 1 1 calc R . .
C3 C 0.3526(2) 0.5530(5) -0.0566(4) 0.0706(14) Uani 1 1 d . . .
H3A H 0.3195 0.6120 -0.0491 0.085 Uiso 1 1 calc R . .
C4 C 0.3802(2) 0.4713(5) 0.0129(4) 0.0702(13) Uani 1 1 d . . .
H4A H 0.3664 0.4753 0.0670 0.084 Uiso 1 1 calc R . .
C5 C 0.4285(2) 0.3839(4) 0.0003(3) 0.0599(11) Uani 1 1 d . . .
H5A H 0.4470 0.3279 0.0467 0.072 Uiso 1 1 calc R . .
C6 C 0.45111(19) 0.3762(4) -0.0803(3) 0.0497(10) Uani 1 1 d . . .
C7 C 0.50304(19) 0.2846(4) -0.0919(3) 0.0490(10) Uani 1 1 d . . .
C8 C 0.53152(19) 0.1925(4) -0.0230(3) 0.0507(10) Uani 1 1 d . . .
H8A H 0.5119 0.1821 0.0262 0.061 Uiso 1 1 calc R . .
C9 C 0.58503(19) 0.1214(4) -0.0269(3) 0.0512(10) Uani 1 1 d . . .
H9A H 0.6025 0.1335 -0.0778 0.061 Uiso 1 1 calc R . .
C10 C 0.61908(19) 0.0288(4) 0.0371(3) 0.0474(10) Uani 1 1 d . . .
C11 C 0.6764(2) -0.0337(4) 0.0231(3) 0.0593(12) Uani 1 1 d . . .
H11A H 0.6921 -0.0136 -0.0282 0.071 Uiso 1 1 calc R . .
C12 C 0.7099(2) -0.1231(4) 0.0825(3) 0.0607(12) Uani 1 1 d . . .
H12A H 0.7475 -0.1624 0.0702 0.073 Uiso 1 1 calc R . .
C13 C 0.68906(19) -0.1569(4) 0.1610(3) 0.0530(11) Uani 1 1 d . . .
C14 C 0.63075(17) -0.0958(4) 0.1754(3) 0.0483(10) Uani 1 1 d . . .
H14A H 0.6147 -0.1169 0.2264 0.058 Uiso 1 1 calc R . .
C15 C 0.59779(18) -0.0066(4) 0.1157(3) 0.0476(10) Uani 1 1 d . . .
H15A H 0.5599 0.0322 0.1275 0.057 Uiso 1 1 calc R . .
C16 C 0.7008(2) -0.2777(5) 0.3039(3) 0.0779(14) Uani 1 1 d . . .
H16A H 0.6646 -0.2215 0.3102 0.117 Uiso 1 1 calc R . .
H16B H 0.7355 -0.2624 0.3528 0.117 Uiso 1 1 calc R . .
H16C H 0.6881 -0.3714 0.3029 0.117 Uiso 1 1 calc R . .
C17 C 0.7767(3) -0.3204(5) 0.2010(4) 0.0872(17) Uani 1 1 d . . .
H17A H 0.7860 -0.2900 0.1453 0.131 Uiso 1 1 calc R . .
H17B H 0.7662 -0.4153 0.1973 0.131 Uiso 1 1 calc R . .
H17C H 0.8138 -0.3062 0.2466 0.131 Uiso 1 1 calc R . .
Cl Cl 0.44313(6) 0.14079(15) 0.18171(9) 0.0812(5) Uani 1 1 d . . .
C18 C 0.5000 0.2361(7) 0.2500 0.111(3) Uani 1 2 d S . .
H18A H 0.4781 0.2942 0.2862 0.133 Uiso 0.50 1 calc PR . .
H18B H 0.5219 0.2942 0.2138 0.133 Uiso 0.50 1 calc PR . .

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
Be 0.083(6) 0.049(4) 0.059(6) 0.000 0.024(5) 0.000
O1 0.101(2) 0.0609(18) 0.054(2) 0.0069(15) 0.0189(18) 0.0237(18)
O2 0.0654(18) 0.0523(16) 0.0475(18) -0.0009(13) 0.0145(15) 0.0043(14)
N 0.057(2) 0.067(2) 0.073(3) 0.000(2) 0.005(2) 0.024(2)
C1 0.064(3) 0.045(2) 0.060(3) -0.007(2) 0.004(2) 0.001(2)
C2 0.081(3) 0.057(3) 0.078(4) -0.001(2) 0.010(3) 0.017(3)
C3 0.062(3) 0.060(3) 0.093(4) -0.018(3) 0.022(3) 0.002(2)
C4 0.071(3) 0.068(3) 0.077(4) -0.005(3) 0.026(3) -0.001(3)
C5 0.060(3) 0.059(3) 0.061(3) 0.001(2) 0.013(2) 0.002(2)
C6 0.051(2) 0.045(2) 0.053(3) -0.0064(19) 0.010(2) -0.005(2)
C7 0.052(2) 0.044(2) 0.051(3) -0.0040(19) 0.007(2) -0.008(2)
C8 0.051(2) 0.054(2) 0.046(3) -0.0038(19) 0.0076(19) -0.001(2)
C9 0.054(2) 0.052(2) 0.049(3) -0.0024(19) 0.013(2) -0.007(2)
C10 0.048(2) 0.048(2) 0.047(3) -0.0060(18) 0.0084(19) 0.0006(19)
C11 0.051(2) 0.071(3) 0.059(3) -0.006(2) 0.020(2) 0.000(2)
C12 0.042(2) 0.065(3) 0.077(3) -0.006(2) 0.014(2) 0.011(2)
C13 0.047(2) 0.047(2) 0.064(3) -0.009(2) 0.006(2) 0.0012(19)
C14 0.040(2) 0.051(2) 0.054(3) -0.0089(19) 0.0095(19) 0.0033(19)
C15 0.042(2) 0.049(2) 0.052(3) -0.0116(19) 0.0065(19) 0.0027(18)
C16 0.070(3) 0.088(3) 0.070(4) 0.008(3) 0.000(3) 0.018(3)
C17 0.072(3) 0.082(3) 0.105(5) -0.003(3) 0.008(3) 0.026(3)
Cl 0.0660(8) 0.1092(11) 0.0709(9) 0.0114(7) 0.0193(6) -0.0057(7)
C18 0.164(8) 0.043(4) 0.108(7) 0.000 -0.021(6) 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
Be O1 1.570(5) 2_654 ?
Be O1 1.570(5) . ?
Be O2 1.640(5) 2_654 ?
Be O2 1.640(5) . ?
O1 C1 1.302(5) . ?
O2 C7 1.272(4) . ?
N C13 1.367(5) . ?
N C16 1.449(6) . ?
N C17 1.453(5) . ?
C1 C2 1.415(6) . ?
C1 C6 1.420(6) . ?
C2 C3 1.361(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.378(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.406(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.453(5) . ?
C7 C8 1.439(6) . ?
C8 C9 1.336(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.434(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.403(5) . ?
C10 C15 1.406(5) . ?
C11 C12 1.369(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.419(5) . ?
C14 C15 1.366(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl C18 1.720(4) . ?
C18 Cl 1.720(4) 2_655 ?
C18 H18A 0.9700 . ?
C18 H18B 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
O1 Be O1 115.4(5) 2_654 . ?
O1 Be O2 106.25(14) 2_654 2_654 ?
O1 Be O2 110.35(16) . 2_654 ?
O1 Be O2 110.35(16) 2_654 . ?
O1 Be O2 106.25(14) . . ?
O2 Be O2 108.1(5) 2_654 . ?
C1 O1 Be 124.3(3) . . ?
C7 O2 Be 125.5(3) . . ?
C13 N C16 122.6(3) . . ?
C13 N C17 119.9(4) . . ?
C16 N C17 117.2(4) . . ?
O1 C1 C2 119.5(4) . . ?
O1 C1 C6 123.4(4) . . ?
C2 C1 C6 117.1(4) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 121.5(4) . . ?
C1 C6 C7 119.6(4) . . ?
O2 C7 C8 117.7(4) . . ?
O2 C7 C6 120.7(4) . . ?
C8 C7 C6 121.6(4) . . ?
C9 C8 C7 122.6(4) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C8 C9 C10 128.6(4) . . ?
C8 C9 H9A 115.7 . . ?
C10 C9 H9A 115.7 . . ?
C11 C10 C15 116.0(4) . . ?
C11 C10 C9 120.7(4) . . ?
C15 C10 C9 123.3(3) . . ?
C12 C11 C10 122.3(4) . . ?
C12 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
N C13 C12 122.8(4) . . ?
N C13 C14 120.5(4) . . ?
C12 C13 C14 116.7(4) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C10 122.3(4) . . ?
C14 C15 H15A 118.8 . . ?
C10 C15 H15A 118.8 . . ?
N C16 H16A 109.5 . . ?
N C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N C17 H17A 109.5 . . ?
N C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl C18 Cl 113.8(4) . 2_655 ?
Cl C18 H18A 108.8 . . ?
Cl C18 H18A 108.8 2_655 . ?
Cl C18 H18B 108.8 . . ?
Cl C18 H18B 108.8 2_655 . ?
H18A C18 H18B 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A Cl 0.93 2.79 3.646(5) 154.1 .
C18 H18A O1 0.97 2.48 3.226(7) 133.2 6_566
C18 H18B O1 0.97 2.48 3.226(7) 133.2 5_665

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 949486'
#######################################################################
#
#                 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_c1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 Be N2 O5'
_chemical_formula_weight         559.64

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'

_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                   20.489(4)
_cell_length_b                   10.148(2)
_cell_length_c                   14.499(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.68(3)
_cell_angle_gamma                90.00
_cell_volume                     2971.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8608
_cell_measurement_theta_min      3.205
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            brow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14065
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3390
_reflns_number_gt                1896
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.1043P)^2^+0.5132P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3390
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_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
Be Be 0.0000 0.6353(4) 0.2500 0.0435(10) Uani 1 2 d S . .
O1 O 0.05892(10) 0.54860(18) 0.22355(13) 0.0536(5) Uani 1 1 d . . .
O2 O -0.02552(8) 0.72868(15) 0.15996(12) 0.0405(4) Uani 1 1 d . . .
N N -0.22594(11) 1.2525(2) -0.24057(17) 0.0531(6) Uani 1 1 d . . .
C1 C 0.07722(12) 0.5507(2) 0.14112(18) 0.0417(6) Uani 1 1 d . . .
C2 C 0.12895(14) 0.4658(3) 0.1244(2) 0.0513(7) Uani 1 1 d . . .
H2A H 0.1505 0.4134 0.1728 0.062 Uiso 1 1 calc R . .
C3 C 0.14758(13) 0.4597(3) 0.0389(2) 0.0527(7) Uani 1 1 d . . .
H3C H 0.1809 0.4014 0.0293 0.063 Uiso 1 1 calc R . .
C4 C 0.11781(14) 0.5390(3) -0.0349(2) 0.0545(7) Uani 1 1 d . . .
H4A H 0.1306 0.5334 -0.0933 0.065 Uiso 1 1 calc R . .
C5 C 0.06895(13) 0.6259(3) -0.01962(19) 0.0506(7) Uani 1 1 d . . .
H5A H 0.0498 0.6806 -0.0682 0.061 Uiso 1 1 calc R . .
C6 C 0.04726(11) 0.6343(2) 0.06737(17) 0.0395(6) Uani 1 1 d . . .
C7 C -0.00457(11) 0.7253(2) 0.08248(17) 0.0382(6) Uani 1 1 d . . .
C8 C -0.03377(12) 0.8156(3) 0.00940(18) 0.0444(6) Uani 1 1 d . . .
H8A H -0.0173 0.8179 -0.0465 0.053 Uiso 1 1 calc R . .
C9 C -0.08413(12) 0.8961(2) 0.02050(18) 0.0411(6) Uani 1 1 d . . .
H9A H -0.0989 0.8910 0.0776 0.049 Uiso 1 1 calc R . .
C10 C -0.11780(11) 0.9894(2) -0.04640(17) 0.0391(6) Uani 1 1 d . . .
C11 C -0.09712(12) 1.0225(3) -0.13088(18) 0.0433(6) Uani 1 1 d . . .
H11A H -0.0589 0.9837 -0.1450 0.052 Uiso 1 1 calc R . .
C12 C -0.13122(12) 1.1104(2) -0.19365(19) 0.0431(6) Uani 1 1 d . . .
H12A H -0.1152 1.1309 -0.2483 0.052 Uiso 1 1 calc R . .
C13 C -0.19013(12) 1.1695(2) -0.17588(18) 0.0415(6) Uani 1 1 d . . .
C14 C -0.21058(13) 1.1400(2) -0.0907(2) 0.0476(6) Uani 1 1 d . . .
H14A H -0.2485 1.1794 -0.0761 0.057 Uiso 1 1 calc R . .
C15 C -0.17521(13) 1.0533(3) -0.02849(19) 0.0478(6) Uani 1 1 d . . .
H15A H -0.1899 1.0364 0.0276 0.057 Uiso 1 1 calc R . .
C16 C -0.20362(16) 1.2836(3) -0.3270(2) 0.0615(8) Uani 1 1 d . . .
H16A H -0.2346 1.3432 -0.3588 0.092 Uiso 1 1 d . . .
H16B H -0.1553 1.3316 -0.3067 0.092 Uiso 1 1 d . . .
H16C H -0.1987 1.1991 -0.3651 0.092 Uiso 1 1 d . . .
C17 C -0.28237(16) 1.3239(3) -0.2173(3) 0.0682(9) Uani 1 1 d . . .
H17A H -0.3165 1.2602 -0.1883 0.102 Uiso 1 1 d . . .
H17B H -0.2674 1.3808 -0.1685 0.102 Uiso 1 1 d . . .
H17C H -0.3137 1.3640 -0.2802 0.102 Uiso 1 1 d . . .
O3 O 0.0299(2) 0.2606(4) 0.2425(3) 0.0652(12) Uani 0.50 1 d P A -1
H3A H 0.0313 0.3773 0.2347 0.098 Uiso 0.50 1 d P B -1
H39 H 0.0000 0.1997 0.2500 0.098 Uiso 1 2 d S C -1

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
Be 0.056(3) 0.036(2) 0.037(3) 0.000 0.007(2) 0.000
O1 0.0719(13) 0.0512(10) 0.0397(11) 0.0079(8) 0.0156(9) 0.0161(9)
O2 0.0432(9) 0.0443(9) 0.0333(9) -0.0003(7) 0.0049(7) 0.0001(7)
N 0.0534(13) 0.0492(13) 0.0548(15) 0.0035(11) 0.0036(11) 0.0133(11)
C1 0.0504(14) 0.0382(12) 0.0365(14) -0.0041(10) 0.0075(11) -0.0037(11)
C2 0.0593(16) 0.0416(14) 0.0531(17) -0.0002(12) 0.0100(13) 0.0081(12)
C3 0.0485(15) 0.0500(15) 0.0613(19) -0.0099(14) 0.0141(13) 0.0022(13)
C4 0.0525(16) 0.0692(18) 0.0436(16) -0.0137(14) 0.0131(12) -0.0037(14)
C5 0.0478(14) 0.0621(17) 0.0411(15) -0.0026(13) 0.0053(11) 0.0027(13)
C6 0.0377(12) 0.0439(13) 0.0348(13) -0.0057(10) -0.0001(9) -0.0055(11)
C7 0.0382(12) 0.0443(13) 0.0309(13) -0.0042(10) 0.0025(10) -0.0069(10)
C8 0.0421(13) 0.0549(15) 0.0349(14) 0.0031(11) 0.0030(10) -0.0010(12)
C9 0.0417(13) 0.0438(13) 0.0366(14) 0.0025(11) 0.0036(10) -0.0083(11)
C10 0.0356(12) 0.0424(12) 0.0386(14) 0.0016(10) 0.0041(10) -0.0052(10)
C11 0.0344(12) 0.0514(14) 0.0433(15) 0.0029(11) 0.0041(10) -0.0021(11)
C12 0.0406(13) 0.0464(13) 0.0411(14) 0.0024(11) 0.0031(10) -0.0038(11)
C13 0.0424(13) 0.0362(12) 0.0430(15) -0.0010(10) -0.0008(10) -0.0022(10)
C14 0.0452(14) 0.0446(14) 0.0528(17) -0.0019(12) 0.0075(12) 0.0065(12)
C15 0.0523(15) 0.0502(14) 0.0426(15) 0.0005(12) 0.0129(12) -0.0009(12)
C16 0.0687(18) 0.0622(18) 0.0510(18) 0.0167(14) 0.0026(14) 0.0097(15)
C17 0.0665(19) 0.0608(19) 0.076(2) -0.0021(16) 0.0071(16) 0.0234(16)
O3 0.099(3) 0.046(2) 0.052(2) -0.0222(19) 0.015(2) -0.0140(19)

_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
Be O1 1.592(3) . ?
Be O1 1.592(3) 2 ?
Be O2 1.627(3) 2 ?
Be O2 1.627(3) . ?
O1 C1 1.312(3) . ?
O2 C7 1.269(3) . ?
N C13 1.377(3) . ?
N C16 1.440(4) . ?
N C17 1.452(4) . ?
C1 C2 1.418(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.359(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(4) . ?
C3 H3C 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.409(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.451(3) . ?
C7 C8 1.452(4) . ?
C8 C9 1.347(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.445(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.403(3) . ?
C10 C15 1.405(3) . ?
C11 C12 1.377(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.410(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.401(4) . ?
C14 C15 1.376(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9401 . ?
C16 H16B 1.0973 . ?
C16 H16C 1.0335 . ?
C17 H17A 1.0873 . ?
C17 H17B 0.9249 . ?
C17 H17C 1.1015 . ?
O3 H3A 1.1910 . ?
O3 H39 0.8887 . ?

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 Be O1 112.9(3) . 2 ?
O1 Be O2 111.16(9) . 2 ?
O1 Be O2 106.44(9) 2 2 ?
O1 Be O2 106.44(9) . . ?
O1 Be O2 111.16(9) 2 . ?
O2 Be O2 108.7(3) 2 . ?
C1 O1 Be 123.71(18) . . ?
C7 O2 Be 125.71(17) . . ?
C13 N C16 121.1(2) . . ?
C13 N C17 120.1(3) . . ?
C16 N C17 118.4(2) . . ?
O1 C1 C2 118.8(2) . . ?
O1 C1 C6 122.8(2) . . ?
C2 C1 C6 118.4(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3C 119.3 . . ?
C4 C3 H3C 119.3 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 121.5(2) . . ?
C1 C6 C7 120.0(2) . . ?
O2 C7 C6 121.1(2) . . ?
O2 C7 C8 118.0(2) . . ?
C6 C7 C8 120.9(2) . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 127.3(2) . . ?
C8 C9 H9A 116.3 . . ?
C10 C9 H9A 116.3 . . ?
C11 C10 C15 115.8(2) . . ?
C11 C10 C9 124.3(2) . . ?
C15 C10 C9 119.9(2) . . ?
C12 C11 C10 122.6(2) . . ?
C12 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
N C13 C14 121.8(2) . . ?
N C13 C12 120.7(2) . . ?
C14 C13 C12 117.5(2) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C10 122.6(2) . . ?
C14 C15 H15A 118.7 . . ?
C10 C15 H15A 118.7 . . ?
N C16 H16A 106.3 . . ?
N C16 H16B 105.5 . . ?
H16A C16 H16B 110.5 . . ?
N C16 H16C 110.9 . . ?
H16A C16 H16C 113.0 . . ?
H16B C16 H16C 110.3 . . ?
N C17 H17A 112.5 . . ?
N C17 H17B 108.4 . . ?
H17A C17 H17B 103.1 . . ?
N C17 H17C 111.6 . . ?
H17A C17 H17C 102.5 . . ?
H17B C17 H17C 118.4 . . ?
H3A O3 H39 137.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O1 1.19 1.84 3.005(4) 163.6 .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 949487'