# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1033214'
_audit_update_record             
;
2014-11-08 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 Be2 N2 O16 P4'
_chemical_formula_weight         590.20

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.3327(4)
_cell_length_b                   9.5934(2)
_cell_length_c                   15.4363(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.199(2)
_cell_angle_gamma                90.00
_cell_volume                     2252.67(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11723
_cell_measurement_theta_min      3.8300
_cell_measurement_theta_max      72.5870

_exptl_crystal_description       prism
_exptl_crystal_colour            light-pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    3.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_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            20499
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.35
_diffrn_reflns_theta_max         67.08
_reflns_number_total             4027
_reflns_number_gt                3865
_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)+(0.1441P)²+8.1988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4027
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2515
_refine_ls_wR_factor_gt          0.2500
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
P1 P 0.29476(9) 0.80549(14) 1.26443(9) 0.0396(4) Uani 1 1 d . . .
P2 P 0.3055(5) 0.4058(6) 1.0113(3) 0.0364(11) Uani 0.81(3) 1 d P A 1
P2' P 0.337(2) 0.452(3) 1.0247(9) 0.036(6) Uani 0.19(3) 1 d P A 2
P3 P 0.5026(3) 0.3830(6) 0.8242(4) 0.0363(12) Uani 0.83(2) 1 d P A 1
P3' P 0.5257(15) 0.428(3) 0.8526(14) 0.032(5) Uani 0.17(2) 1 d P . 2
P4 P 0.23179(10) 0.67457(13) 0.70135(9) 0.0410(4) Uani 1 1 d . A .
Be1 Be 0.3155(4) 0.5347(6) 1.1848(4) 0.0337(13) Uani 1 1 d . . .
Be2 Be 0.3210(4) 0.4670(6) 0.8251(4) 0.0347(13) Uani 1 1 d . . .
O1 O 0.2710(2) 0.6779(4) 1.2120(3) 0.0493(10) Uani 1 1 d . A .
O2 O 0.3655(3) 0.8880(5) 1.2176(4) 0.0637(12) Uani 1 1 d . . .
H16 H 0.4125 0.8891 1.2494 0.096 Uiso 1 1 calc R . .
O3 O 0.3423(3) 0.7763(6) 1.3551(3) 0.0691(13) Uani 1 1 d . . .
O4 O 0.2193(3) 0.9024(4) 1.2633(2) 0.0466(9) Uani 1 1 d . . .
O5 O 0.2893(3) 0.5156(4) 1.0805(2) 0.0437(9) Uani 1 1 d . A .
O6 O 0.3024(3) 0.4773(5) 0.9248(3) 0.0576(11) Uani 1 1 d . . .
O7 O 0.2432(4) 0.2877(6) 1.0139(3) 0.0868(19) Uani 1 1 d . . .
H7B H 0.2366 0.2484 0.9664 0.130 Uiso 1 1 calc R A 1
O8 O 0.3990(5) 0.3426(8) 1.0345(4) 0.100(2) Uani 1 1 d . . .
O9 O 0.4229(3) 0.4706(4) 0.8136(3) 0.0596(12) Uani 1 1 d . . .
O10 O 0.4888(3) 0.2390(5) 0.7856(4) 0.0789(16) Uani 1 1 d . . .
H10B H 0.4455 0.2033 0.8027 0.118 Uiso 1 1 calc R A 1
O11 O 0.5788(2) 0.4605(4) 0.7893(2) 0.0417(8) Uani 1 1 d . . .
O12 O 0.5291(4) 0.3629(8) 0.9253(4) 0.097(2) Uani 1 1 d . . .
H12D H 0.4846 0.3608 0.9497 0.145 Uiso 1 1 calc R A 1
O13 O 0.2734(3) 0.5994(4) 0.7788(3) 0.0577(11) Uani 1 1 d . . .
O14 O 0.1421(4) 0.6137(5) 0.6683(4) 0.0784(16) Uani 1 1 d . . .
H45 H 0.1118 0.6109 0.7085 0.118 Uiso 1 1 calc R A .
O15 O 0.2904(4) 0.6507(6) 0.6275(3) 0.0785(17) Uani 1 1 d . . .
H20 H 0.2597 0.6513 0.5800 0.118 Uiso 1 1 calc R A .
O16 O 0.2243(3) 0.8277(4) 0.7206(2) 0.0443(9) Uani 1 1 d . . .
N1 N 0.5109(4) 1.1415(6) 1.2920(5) 0.0652(15) Uani 1 1 d . . .
N2 N 0.2920(5) 0.3715(6) 0.5281(4) 0.0713(18) Uani 1 1 d . . .
C1 C 0.5801(5) 1.0777(8) 1.3348(7) 0.080(2) Uani 1 1 d . . .
H1A H 0.6315 1.0706 1.3089 0.096 Uiso 1 1 calc R . .
C2 C 0.5778(4) 1.0226(8) 1.4155(6) 0.075(2) Uani 1 1 d . . .
H2A H 0.6275 0.9793 1.4441 0.090 Uiso 1 1 calc R . .
C3 C 0.5022(4) 1.0302(6) 1.4556(5) 0.0553(16) Uani 1 1 d . . .
C4 C 0.4303(4) 1.0952(8) 1.4085(6) 0.068(2) Uani 1 1 d . . .
H4A H 0.3776 1.1009 1.4321 0.082 Uiso 1 1 calc R . .
C5 C 0.4359(5) 1.1497(9) 1.3297(6) 0.070(2) Uani 1 1 d . . .
H5A H 0.3872 1.1943 1.3001 0.084 Uiso 1 1 calc R . .
C6 C 0.5158(7) 1.2003(10) 1.2040(7) 0.092(3) Uani 1 1 d . . .
H6A H 0.5735 1.1849 1.1878 0.138 Uiso 1 1 calc R . .
H6B H 0.5042 1.2986 1.2046 0.138 Uiso 1 1 calc R . .
H6C H 0.4729 1.1556 1.1624 0.138 Uiso 1 1 calc R . .
C7 C 0.3078(8) 0.4316(9) 0.4522(5) 0.086(3) Uani 1 1 d . . .
H7A H 0.2619 0.4394 0.4070 0.103 Uiso 1 1 calc R . .
C8 C 0.3864(7) 0.4796(8) 0.4401(4) 0.074(2) Uani 1 1 d . . .
H8A H 0.3943 0.5193 0.3866 0.089 Uiso 1 1 calc R . .
C9 C 0.4568(5) 0.4722(7) 0.5047(4) 0.067(2) Uani 1 1 d . . .
C10 C 0.4392(7) 0.4096(12) 0.5828(5) 0.091(3) Uani 1 1 d . . .
H10A H 0.4843 0.3997 0.6286 0.109 Uiso 1 1 calc R . .
C11 C 0.3584(7) 0.3641(11) 0.5922(5) 0.088(3) Uani 1 1 d . . .
H11A H 0.3483 0.3259 0.6455 0.106 Uiso 1 1 calc R . .
C12 C 0.2024(7) 0.3255(10) 0.5409(6) 0.091(3) Uani 1 1 d . . .
H12A H 0.2033 0.2856 0.5980 0.137 Uiso 1 1 calc R . .
H12B H 0.1823 0.2570 0.4976 0.137 Uiso 1 1 calc R . .
H12C H 0.1633 0.4041 0.5353 0.137 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
P1 O4 1.483(4) . ?
P1 O1 1.488(4) . ?
P1 O3 1.520(5) . ?
P1 O2 1.588(5) . ?
P2 O7 1.487(10) . ?
P2 O6 1.496(4) . ?
P2 O5 1.543(6) . ?
P2 O8 1.556(8) . ?
P2' O5 1.350(9) . ?
P2' O8 1.404(11) . ?
P2' O6 1.587(14) . ?
P2' O7 2.13(5) . ?
P2' Be1 2.657(16) . ?
P3 O9 1.475(5) . ?
P3 O10 1.510(10) . ?
P3 O11 1.537(5) . ?
P3 O12 1.574(8) . ?
P3' O12 1.282(11) . ?
P3' O11 1.381(10) . ?
P3' O9 1.67(2) . ?
P3' O10 2.13(4) . ?
P3' Be1 2.60(2) 3_667 ?
P4 O13 1.472(4) . ?
P4 O16 1.506(4) . ?
P4 O14 1.521(6) . ?
P4 O15 1.555(5) . ?
Be1 O1 1.613(7) . ?
Be1 O5 1.620(7) . ?
Be1 O11 1.621(7) 3_667 ?
Be1 O4 1.627(7) 2_547 ?
Be1 P3' 2.60(2) 3_667 ?
Be2 O13 1.589(7) . ?
Be2 O9 1.595(7) . ?
Be2 O6 1.602(7) . ?
Be2 O16 1.625(7) 2_546 ?
O4 Be1 1.627(7) 2_557 ?
O11 Be1 1.621(7) 3_667 ?
O16 Be2 1.625(7) 2_556 ?
N1 C1 1.327(10) . ?
N1 C5 1.355(10) . ?
N1 C6 1.482(12) . ?
N2 C11 1.329(12) . ?
N2 C7 1.355(10) . ?
N2 C12 1.480(12) . ?
C1 C2 1.358(13) . ?
C2 C3 1.383(10) . ?
C3 C4 1.390(9) . ?
C3 C3 1.498(15) 3_678 ?
C4 C5 1.336(12) . ?
C7 C8 1.326(13) . ?
C8 C9 1.377(11) . ?
C9 C10 1.402(10) . ?
C9 C9 1.454(17) 3_666 ?
C10 C11 1.339(14) . ?

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
O4 P1 O1 111.8(2) . . ?
O4 P1 O3 114.2(2) . . ?
O1 P1 O3 113.9(3) . . ?
O4 P1 O2 105.0(3) . . ?
O1 P1 O2 107.3(3) . . ?
O3 P1 O2 103.6(3) . . ?
O7 P2 O6 115.2(6) . . ?
O7 P2 O5 109.9(3) . . ?
O6 P2 O5 108.4(3) . . ?
O7 P2 O8 105.9(5) . . ?
O6 P2 O8 108.0(4) . . ?
O5 P2 O8 109.3(6) . . ?
O5 P2' O8 133.2(7) . . ?
O5 P2' O6 113.8(8) . . ?
O8 P2' O6 111.1(10) . . ?
O5 P2' O7 88.1(18) . . ?
O8 P2' O7 84.2(19) . . ?
O6 P2' O7 84.0(18) . . ?
O5 P2' Be1 29.3(6) . . ?
O8 P2' Be1 106.6(7) . . ?
O6 P2' Be1 142.2(5) . . ?
O7 P2' Be1 97.5(8) . . ?
O9 P3 O10 113.9(6) . . ?
O9 P3 O11 109.9(3) . . ?
O10 P3 O11 112.2(4) . . ?
O9 P3 O12 106.7(5) . . ?
O10 P3 O12 106.6(4) . . ?
O11 P3 O12 107.1(5) . . ?
O12 P3' O11 139.9(12) . . ?
O12 P3' O9 111.6(11) . . ?
O11 P3' O9 107.8(10) . . ?
O12 P3' O10 89.2(16) . . ?
O11 P3' O10 89.4(14) . . ?
O9 P3' O10 81.4(16) . . ?
O12 P3' Be1 109.0(12) . 3_667 ?
O11 P3' Be1 33.0(7) . 3_667 ?
O9 P3' Be1 139.3(5) . 3_667 ?
O10 P3' Be1 102.0(6) . 3_667 ?
O13 P4 O16 110.7(2) . . ?
O13 P4 O14 111.5(3) . . ?
O16 P4 O14 110.6(3) . . ?
O13 P4 O15 106.9(3) . . ?
O16 P4 O15 110.7(3) . . ?
O14 P4 O15 106.2(4) . . ?
O1 Be1 O5 107.1(4) . . ?
O1 Be1 O11 110.8(4) . 3_667 ?
O5 Be1 O11 111.4(4) . 3_667 ?
O1 Be1 O4 111.1(4) . 2_547 ?
O5 Be1 O4 110.2(4) . 2_547 ?
O11 Be1 O4 106.3(4) 3_667 2_547 ?
O1 Be1 P3' 112.4(7) . 3_667 ?
O5 Be1 P3' 85.3(7) . 3_667 ?
O11 Be1 P3' 27.6(5) 3_667 3_667 ?
O4 Be1 P3' 126.2(5) 2_547 3_667 ?
O1 Be1 P2' 127.2(5) . . ?
O5 Be1 P2' 24.1(4) . . ?
O11 Be1 P2' 89.9(8) 3_667 . ?
O4 Be1 P2' 108.2(9) 2_547 . ?
P3' Be1 P2' 66.6(12) 3_667 . ?
O13 Be2 O9 109.4(4) . . ?
O13 Be2 O6 104.9(4) . . ?
O9 Be2 O6 113.6(5) . . ?
O13 Be2 O16 108.3(4) . 2_546 ?
O9 Be2 O16 109.9(4) . 2_546 ?
O6 Be2 O16 110.5(4) . 2_546 ?
P1 O1 Be1 139.4(4) . . ?
P1 O4 Be1 142.0(4) . 2_557 ?
P2' O5 P2 25.7(16) . . ?
P2' O5 Be1 126.7(10) . . ?
P2 O5 Be1 136.4(4) . . ?
P2 O6 P2' 24.9(12) . . ?
P2 O6 Be2 147.0(4) . . ?
P2' O6 Be2 147.6(7) . . ?
P2 O7 P2' 6.3(3) . . ?
P2' O8 P2 25.5(16) . . ?
P3 O9 Be2 141.7(4) . . ?
P3 O9 P3' 24.2(8) . . ?
Be2 O9 P3' 148.3(5) . . ?
P3 O10 P3' 9.0(3) . . ?
P3' O11 P3 26.4(13) . . ?
P3' O11 Be1 119.4(12) . 3_667 ?
P3 O11 Be1 135.0(4) . 3_667 ?
P3' O12 P3 25.2(15) . . ?
P4 O13 Be2 152.3(4) . . ?
P4 O16 Be2 139.0(4) . 2_556 ?
C1 N1 C5 118.8(8) . . ?
C1 N1 C6 120.2(7) . . ?
C5 N1 C6 121.0(7) . . ?
C11 N2 C7 117.6(8) . . ?
C11 N2 C12 121.5(7) . . ?
C7 N2 C12 120.7(8) . . ?
N1 C1 C2 121.6(7) . . ?
C1 C2 C3 120.7(7) . . ?
C2 C3 C4 116.3(7) . . ?
C2 C3 C3 121.7(7) . 3_678 ?
C4 C3 C3 122.0(7) . 3_678 ?
C5 C4 C3 121.0(7) . . ?
C4 C5 N1 121.5(7) . . ?
C8 C7 N2 122.3(8) . . ?
C7 C8 C9 121.5(7) . . ?
C8 C9 C10 115.4(8) . . ?
C8 C9 C9 123.3(7) . 3_666 ?
C10 C9 C9 121.3(9) . 3_666 ?
C11 C10 C9 120.9(8) . . ?
N2 C11 C10 122.3(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.122
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1033215'
_audit_update_record             
;
2014-11-08 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H24 Be2 N2 O16 P4'
_chemical_formula_weight         618.25

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'
Be Be 0.0038 0.0014 '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'
P P 0.2955 0.4335 '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                   22.8218(3)
_cell_length_b                   21.5546(3)
_cell_length_c                   9.49200(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3000(10)
_cell_angle_gamma                90.00
_cell_volume                     4668.05(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6101
_cell_measurement_theta_min      3.8750
_cell_measurement_theta_max      72.4690

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    3.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_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            12573
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.41
_diffrn_reflns_theta_max         67.08
_reflns_number_total             4172
_reflns_number_gt                3716
_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)+(0.1161P)²+11.4551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4172
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
P1 P 0.35330(3) 0.33300(4) 0.40633(8) 0.0282(2) Uani 1 1 d . . .
P2 P 0.5000 0.25913(6) 0.2500 0.0328(3) Uani 1 2 d S . .
P3 P 0.16381(4) 0.34755(4) 0.40845(9) 0.0319(3) Uani 1 1 d . . .
P4 P 0.26659(5) 0.47257(4) 0.19748(9) 0.0430(3) Uani 1 1 d . . .
P5 P 0.50849(17) 0.19590(8) 0.7326(5) 0.0325(8) Uani 0.50 1 d P . .
Be1 Be 0.26657(16) 0.42646(16) 0.4914(4) 0.0222(7) Uani 1 1 d . . .
Be2 Be 0.43119(16) 0.2307(2) 0.4954(4) 0.0271(8) Uani 1 1 d . . .
O1 O 0.32195(11) 0.37897(12) 0.4954(3) 0.0409(6) Uani 1 1 d . A .
O2 O 0.39882(11) 0.29827(12) 0.4914(3) 0.0396(6) Uani 1 1 d . . .
O3 O 0.30961(14) 0.28528(17) 0.3468(6) 0.0937(16) Uani 1 1 d . . .
H3 H 0.3269 0.2602 0.2980 0.141 Uiso 1 1 calc R . .
O4 O 0.38152(18) 0.36490(17) 0.2849(4) 0.0762(12) Uani 1 1 d . . .
O5 O 0.46827(10) 0.22001(12) 0.3535(3) 0.0400(6) Uani 1 1 d . . .
O6 O 0.45716(18) 0.2995(2) 0.1640(4) 0.0937(16) Uani 1 1 d . . .
H6 H 0.4754 0.3206 0.1080 0.141 Uiso 1 1 calc R . .
O7 O 0.20431(11) 0.38973(12) 0.4880(3) 0.0419(6) Uani 1 1 d . A .
O8 O 0.14226(18) 0.37765(19) 0.2739(3) 0.0792(12) Uani 1 1 d . . .
O9 O 0.19751(15) 0.28779(15) 0.3700(5) 0.0829(14) Uani 1 1 d . . .
H9 H 0.1795 0.2574 0.3980 0.124 Uiso 1 1 calc R . .
O10 O 0.11376(10) 0.32789(12) 0.4973(3) 0.0372(6) Uani 1 1 d . . .
O11 O 0.26936(10) 0.47333(10) 0.3551(2) 0.0319(5) Uani 1 1 d . A .
O12 O 0.27075(13) 0.53363(11) 0.1347(3) 0.0431(6) Uani 1 1 d . . .
O13 O 0.1937(3) 0.4630(3) 0.1572(6) 0.055(2) Uani 0.527(9) 1 d P A 1
O14 O 0.2915(4) 0.4182(3) 0.1341(6) 0.062(3) Uani 0.527(9) 1 d P A 1
O13' O 0.2345(4) 0.4216(3) 0.1320(6) 0.060(3) Uani 0.473(9) 1 d P A 2
O14' O 0.3380(3) 0.4530(3) 0.1534(7) 0.053(2) Uani 0.473(9) 1 d P A 2
O15 O 0.47362(11) 0.23205(14) 0.6354(3) 0.0446(7) Uani 1 1 d . . .
O16 O 0.5644(3) 0.1800(4) 0.6526(6) 0.071(2) Uani 0.50 1 d P . .
O17 O 0.4779(3) 0.1337(3) 0.7587(10) 0.086(3) Uani 0.50 1 d P . .
N1 N 0.1187(3) 0.4155(3) -0.1250(5) 0.104(2) Uani 1 1 d . . .
N2 N 0.4092(2) 0.3814(3) -0.1335(5) 0.0851(17) Uani 1 1 d . . .
C1 C 0.1786(6) 0.3256(6) -0.1028(16) 0.194(6) Uani 1 1 d . . .
H1A H 0.2116 0.3040 -0.1401 0.290 Uiso 1 1 calc R . .
H1B H 0.1444 0.2998 -0.1110 0.290 Uiso 1 1 calc R . .
H1C H 0.1862 0.3352 -0.0054 0.290 Uiso 1 1 calc R . .
C2 C 0.1693(5) 0.3794(6) -0.1770(8) 0.143(5) Uani 1 1 d . . .
H2A H 0.1625 0.3694 -0.2756 0.171 Uiso 1 1 calc R . .
H2B H 0.2044 0.4049 -0.1700 0.171 Uiso 1 1 calc R . .
C3 C 0.1241(5) 0.4753(5) -0.0812(11) 0.138(4) Uani 1 1 d . . .
H3A H 0.1606 0.4944 -0.0860 0.165 Uiso 1 1 calc R . .
C4 C 0.0792(4) 0.5078(5) -0.0317(15) 0.149(5) Uani 1 1 d . . .
H4 H 0.0851 0.5483 -0.0006 0.179 Uiso 1 1 calc R . .
C5 C 0.0248(3) 0.4822(3) -0.0264(7) 0.101(3) Uani 1 1 d . . .
C6 C 0.0210(4) 0.4198(4) -0.0690(9) 0.119(3) Uani 1 1 d . . .
H6A H -0.0147 0.3992 -0.0629 0.142 Uiso 1 1 calc R . .
C7 C 0.0662(5) 0.3902(5) -0.1169(9) 0.132(4) Uani 1 1 d . . .
H7 H 0.0613 0.3494 -0.1467 0.159 Uiso 1 1 calc R . .
C8 C 0.3336(6) 0.3086(7) -0.0772(13) 0.203(7) Uani 1 1 d . . .
H8A H 0.3089 0.2761 -0.1143 0.304 Uiso 1 1 calc R . .
H8B H 0.3098 0.3417 -0.0429 0.304 Uiso 1 1 calc R . .
H8C H 0.3576 0.2925 -0.0013 0.304 Uiso 1 1 calc R . .
C9 C 0.3688(4) 0.3305(4) -0.1818(7) 0.106(3) Uani 1 1 d . . .
H9A H 0.3442 0.3458 -0.2589 0.127 Uiso 1 1 calc R . .
H9B H 0.3920 0.2965 -0.2175 0.127 Uiso 1 1 calc R . .
C10 C 0.3896(3) 0.4389(4) -0.1198(13) 0.144(4) Uani 1 1 d . . .
H10 H 0.3503 0.4470 -0.1413 0.173 Uiso 1 1 calc R . .
C11 C 0.4233(3) 0.4853(4) -0.0771(14) 0.154(5) Uani 1 1 d . . .
H11 H 0.4084 0.5255 -0.0787 0.185 Uiso 1 1 calc R . .
C12 C 0.4814(3) 0.4752(3) -0.0291(8) 0.097(3) Uani 1 1 d . . .
C13 C 0.5002(3) 0.4147(3) -0.0418(7) 0.087(2) Uani 1 1 d . . .
H13 H 0.5383 0.4046 -0.0137 0.105 Uiso 1 1 calc R . .
C14 C 0.4645(4) 0.3697(4) -0.0942(6) 0.093(2) Uani 1 1 d . . .
H14 H 0.4790 0.3295 -0.1029 0.111 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
P1 O1 1.496(2) . ?
P1 O4 1.500(3) . ?
P1 O2 1.501(2) . ?
P1 O3 1.532(3) . ?
P2 O5 1.494(2) . ?
P2 O5 1.494(2) 2_655 ?
P2 O6 1.531(3) 2_655 ?
P2 O6 1.531(3) . ?
P3 O7 1.490(3) . ?
P3 O10 1.497(2) . ?
P3 O8 1.505(3) . ?
P3 O9 1.548(3) . ?
P4 O14 1.441(6) . ?
P4 O12 1.449(2) . ?
P4 O13' 1.452(6) . ?
P4 O11 1.496(2) . ?
P4 O13 1.711(5) . ?
P4 O14' 1.743(6) . ?
P5 P5 0.515(4) 2_656 ?
P5 O17 1.378(6) 2_656 ?
P5 O15 1.435(5) . ?
P5 O15 1.523(5) 2_656 ?
P5 O17 1.534(6) . ?
P5 O16 1.538(6) . ?
P5 O16 2.038(7) 2_656 ?
Be1 O12 1.610(4) 6_566 ?
Be1 O1 1.626(4) . ?
Be1 O7 1.626(4) . ?
Be1 O11 1.644(4) . ?
Be2 O5 1.624(4) . ?
Be2 O15 1.626(4) . ?
Be2 O10 1.629(5) 7_556 ?
Be2 O2 1.634(5) . ?
O3 H3 0.8200 . ?
O6 H6 0.8200 . ?
O9 H9 0.8200 . ?
O10 Be2 1.629(5) 7_556 ?
O12 Be1 1.610(4) 6_565 ?
O15 P5 1.523(5) 2_656 ?
O16 O17 1.634(13) 2_656 ?
O16 P5 2.038(7) 2_656 ?
O17 O17 1.028(17) 2_656 ?
O17 P5 1.378(6) 2_656 ?
O17 O16 1.634(13) 2_656 ?
N1 C7 1.320(9) . ?
N1 C3 1.359(12) . ?
N1 C2 1.486(13) . ?
N2 C10 1.326(9) . ?
N2 C14 1.332(9) . ?
N2 C9 1.498(10) . ?
C1 C2 1.372(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.337(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.361(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(12) . ?
C5 C5 1.463(17) 5_565 ?
C6 C7 1.305(14) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.375(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.320(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(8) . ?
C12 C12 1.465(16) 5_665 ?
C13 C14 1.355(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

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 P1 O4 110.51(17) . . ?
O1 P1 O2 111.11(14) . . ?
O4 P1 O2 109.76(18) . . ?
O1 P1 O3 109.75(19) . . ?
O4 P1 O3 108.1(3) . . ?
O2 P1 O3 107.48(19) . . ?
O5 P2 O5 111.3(2) . 2_655 ?
O5 P2 O6 106.49(17) . 2_655 ?
O5 P2 O6 111.00(17) 2_655 2_655 ?
O5 P2 O6 111.00(17) . . ?
O5 P2 O6 106.49(17) 2_655 . ?
O6 P2 O6 110.7(4) 2_655 . ?
O7 P3 O10 111.08(14) . . ?
O7 P3 O8 110.73(17) . . ?
O10 P3 O8 111.18(19) . . ?
O7 P3 O9 108.76(19) . . ?
O10 P3 O9 106.67(17) . . ?
O8 P3 O9 108.3(3) . . ?
O14 P4 O12 122.5(3) . . ?
O14 P4 O13' 53.6(4) . . ?
O12 P4 O13' 123.2(3) . . ?
O14 P4 O11 114.7(2) . . ?
O12 P4 O11 113.57(14) . . ?
O13' P4 O11 116.5(3) . . ?
O14 P4 O13 101.5(4) . . ?
O12 P4 O13 95.2(2) . . ?
O13' P4 O13 48.2(4) . . ?
O11 P4 O13 104.1(2) . . ?
O14 P4 O14' 47.4(4) . . ?
O12 P4 O14' 92.9(2) . . ?
O13' P4 O14' 100.4(4) . . ?
O11 P4 O14' 102.9(2) . . ?
O13 P4 O14' 145.7(4) . . ?
P5 P5 O17 97.7(5) 2_656 2_656 ?
P5 P5 O15 89.8(10) 2_656 . ?
O17 P5 O15 133.5(4) 2_656 . ?
P5 P5 O15 70.4(10) 2_656 2_656 ?
O17 P5 O15 113.1(5) 2_656 2_656 ?
O15 P5 O15 112.7(2) . 2_656 ?
P5 P5 O17 62.9(5) 2_656 . ?
O17 P5 O17 40.9(7) 2_656 . ?
O15 P5 O17 109.3(4) . . ?
O15 P5 O17 115.4(4) 2_656 . ?
P5 P5 O16 164.1(9) 2_656 . ?
O17 P5 O16 67.9(5) 2_656 . ?
O15 P5 O16 104.9(3) . . ?
O15 P5 O16 108.1(4) 2_656 . ?
O17 P5 O16 105.7(6) . . ?
P5 P5 O16 11.9(7) 2_656 2_656 ?
O17 P5 O16 89.5(5) 2_656 2_656 ?
O15 P5 O16 89.3(3) . 2_656 ?
O15 P5 O16 81.5(2) 2_656 2_656 ?
O17 P5 O16 52.2(5) . 2_656 ?
O16 P5 O16 157.3(6) . 2_656 ?
O12 Be1 O1 106.6(3) 6_566 . ?
O12 Be1 O7 108.2(3) 6_566 . ?
O1 Be1 O7 111.9(3) . . ?
O12 Be1 O11 109.5(2) 6_566 . ?
O1 Be1 O11 111.2(2) . . ?
O7 Be1 O11 109.5(2) . . ?
O5 Be2 O15 111.6(3) . . ?
O5 Be2 O10 105.4(3) . 7_556 ?
O15 Be2 O10 110.1(3) . 7_556 ?
O5 Be2 O2 110.5(3) . . ?
O15 Be2 O2 105.3(3) . . ?
O10 Be2 O2 114.0(2) 7_556 . ?
P1 O1 Be1 141.7(2) . . ?
P1 O2 Be2 139.8(2) . . ?
P1 O3 H3 109.5 . . ?
P2 O5 Be2 137.3(2) . . ?
P2 O6 H6 109.5 . . ?
P3 O7 Be1 147.0(2) . . ?
P3 O9 H9 109.5 . . ?
P3 O10 Be2 137.1(2) . 7_556 ?
P4 O11 Be1 141.1(2) . . ?
P4 O12 Be1 146.1(2) . 6_565 ?
P5 O15 P5 19.75(17) . 2_656 ?
P5 O15 Be2 145.8(3) . . ?
P5 O15 Be2 143.7(3) 2_656 . ?
P5 O16 O17 51.4(3) . 2_656 ?
P5 O16 P5 4.0(2) . 2_656 ?
O17 O16 P5 47.9(3) 2_656 2_656 ?
O17 O17 P5 77.7(3) 2_656 2_656 ?
O17 O17 P5 61.4(4) 2_656 . ?
P5 O17 P5 19.41(19) 2_656 . ?
O17 O17 O16 132.6(6) 2_656 2_656 ?
P5 O17 O16 60.7(4) 2_656 2_656 ?
P5 O17 O16 80.0(4) . 2_656 ?
C7 N1 C3 116.7(10) . . ?
C7 N1 C2 121.1(8) . . ?
C3 N1 C2 122.2(8) . . ?
C10 N2 C14 118.0(8) . . ?
C10 N2 C9 120.5(7) . . ?
C14 N2 C9 121.3(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 N1 112.6(8) . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
N1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 N1 122.7(8) . . ?
C4 C3 H3A 118.7 . . ?
N1 C3 H3A 118.7 . . ?
C3 C4 C5 120.6(10) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 115.3(9) . . ?
C4 C5 C5 120.8(9) . 5_565 ?
C6 C5 C5 123.8(7) . 5_565 ?
C7 C6 C5 121.6(7) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 N1 123.0(10) . . ?
C6 C7 H7 118.5 . . ?
N1 C7 H7 118.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 N2 113.4(7) . . ?
C8 C9 H9A 108.9 . . ?
N2 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
N2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 N2 122.9(7) . . ?
C11 C10 H10 118.6 . . ?
N2 C10 H10 118.6 . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 114.2(8) . . ?
C13 C12 C12 122.8(7) . 5_665 ?
C11 C12 C12 122.9(7) . 5_665 ?
C14 C13 C12 121.6(6) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N2 C14 C13 121.7(6) . . ?
N2 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1033216'
_audit_update_record             
;
2014-11-08 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 Be5 N4 O28 P7'
_chemical_formula_weight         1033.30

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   14.6958(4)
_cell_length_b                   11.6451(4)
_cell_length_c                   20.5912(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.811(2)
_cell_angle_gamma                90.00
_cell_volume                     3516.06(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4457
_cell_measurement_theta_min      3.5170
_cell_measurement_theta_max      28.5150

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Xcalibur, Eos'
_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            7542
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4955
_reflns_number_gt                4513
_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)+(0.0434P)²+3.8762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(9)
_refine_ls_number_reflns         4955
_refine_ls_number_parameters     577
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Be1 Be 0.6006(4) 0.6732(6) 0.2352(3) 0.0142(13) Uani 1 1 d . . .
Be2 Be 0.6551(4) 0.7183(6) 0.5064(3) 0.0159(14) Uani 1 1 d . . .
Be3 Be 0.4145(4) 0.9309(6) 0.6378(3) 0.0154(13) Uani 1 1 d . . .
Be4 Be 0.3472(3) 0.6143(5) 0.5961(3) 0.0075(12) Uani 1 1 d . . .
Be5 Be 0.3815(4) 0.2744(6) 0.6170(3) 0.0132(11) Uani 1 1 d . . .
P1 P 0.63580(9) 0.75094(14) 0.36466(7) 0.0170(3) Uani 1 1 d . . .
P2 P 0.47546(8) 0.77014(12) 0.54238(6) 0.0158(3) Uani 1 1 d . . .
P3 P 0.28683(7) 0.77268(11) 0.69556(6) 0.0122(3) Uani 1 1 d . . .
P4 P 0.44169(7) 0.46336(12) 0.69596(6) 0.0138(3) Uani 1 1 d . . .
P5 P 0.28540(7) 0.41309(12) 0.52246(6) 0.0143(3) Uani 1 1 d . . .
P6 P 0.26498(7) 0.08341(12) 0.59238(6) 0.0169(3) Uani 1 1 d . . .
P7 P 0.52723(7) 0.13046(11) 0.66128(6) 0.0128(3) Uani 1 1 d . . .
O1 O 0.6164(2) 0.6608(3) 0.31310(16) 0.0225(9) Uani 1 1 d . . .
O2 O 0.6271(3) 0.7024(5) 0.42943(19) 0.0503(14) Uani 1 1 d . . .
O3 O 0.5622(3) 0.8439(5) 0.3566(3) 0.0657(17) Uani 1 1 d . . .
H3A H 0.5454 0.8502 0.3180 0.099 Uiso 1 1 calc R . .
O4 O 0.7270(3) 0.8063(5) 0.3577(2) 0.0534(16) Uani 1 1 d . . .
O5 O 0.5636(2) 0.7034(3) 0.54467(18) 0.0237(9) Uani 1 1 d . . .
O6 O 0.4800(2) 0.8592(4) 0.59486(19) 0.0281(9) Uani 1 1 d . . .
O7 O 0.3939(2) 0.6927(3) 0.54522(17) 0.0231(9) Uani 1 1 d . . .
O8 O 0.4623(2) 0.8327(4) 0.47564(19) 0.0334(10) Uani 1 1 d . . .
H8A H 0.5015 0.8112 0.4518 0.050 Uiso 1 1 calc R . .
O9 O 0.3643(2) 0.8553(3) 0.69057(17) 0.0220(8) Uani 1 1 d . . .
O10 O 0.2745(2) 0.6918(3) 0.63801(17) 0.0195(8) Uani 1 1 d . . .
O11 O 0.1980(2) 0.8391(3) 0.70187(16) 0.0178(8) Uani 1 1 d . . .
O12 O 0.3078(2) 0.6989(4) 0.75794(17) 0.0245(9) Uani 1 1 d . . .
H12A H 0.2699 0.7127 0.7844 0.037 Uiso 1 1 calc R . .
O13 O 0.4258(2) 0.5571(3) 0.64651(18) 0.0233(9) Uani 1 1 d . . .
O14 O 0.3840(2) 0.3573(3) 0.68020(16) 0.0190(8) Uani 1 1 d . . .
O15 O 0.4111(2) 0.5091(3) 0.76397(17) 0.0254(9) Uani 1 1 d . . .
H15A H 0.3799 0.5670 0.7581 0.038 Uiso 1 1 calc R . .
O16 O 0.5410(2) 0.4328(3) 0.70654(17) 0.0212(8) Uani 1 1 d . . .
O17 O 0.2792(2) 0.5246(3) 0.55874(17) 0.0220(8) Uani 1 1 d . . .
O18 O 0.3677(2) 0.3427(3) 0.54827(16) 0.0178(8) Uani 1 1 d . . .
O19 O 0.3039(2) 0.4457(4) 0.44947(17) 0.0261(9) Uani 1 1 d . . .
H19A H 0.2781 0.3994 0.4245 0.039 Uiso 1 1 calc R . .
O20 O 0.1977(2) 0.3457(3) 0.52157(18) 0.0213(8) Uani 1 1 d . . .
O21 O 0.2981(2) 0.1892(3) 0.63098(16) 0.0183(8) Uani 1 1 d . . .
O22 O 0.1862(2) 0.0329(4) 0.6309(2) 0.0364(11) Uani 1 1 d . . .
H22A H 0.2035 -0.0263 0.6493 0.055 Uiso 1 1 calc R . .
O23 O 0.2255(2) 0.1164(3) 0.52525(17) 0.0217(8) Uani 1 1 d . . .
O24 O 0.3397(2) -0.0045(3) 0.58553(17) 0.0213(8) Uani 1 1 d . . .
O25 O 0.4774(2) 0.2055(3) 0.61024(16) 0.0161(7) Uani 1 1 d . . .
O26 O 0.4714(2) 0.0290(3) 0.68074(16) 0.0172(8) Uani 1 1 d . . .
O27 O 0.6130(2) 0.0812(3) 0.63022(18) 0.0226(8) Uani 1 1 d . . .
H27A H 0.6560 0.1255 0.6370 0.034 Uiso 1 1 calc R . .
O28 O 0.5551(2) 0.2004(3) 0.72194(16) 0.0188(8) Uani 1 1 d . . .
N1 N 0.5418(4) 0.6052(7) 0.0092(3) 0.063(2) Uani 1 1 d . . .
H1B H 0.4976 0.6010 0.0344 0.076 Uiso 1 1 calc R . .
N2 N 0.8678(5) 0.6924(8) -0.2107(3) 0.087(3) Uani 1 1 d . . .
H2B H 0.9041 0.7086 -0.2405 0.105 Uiso 1 1 calc R . .
N3 N 1.1571(4) 0.6978(6) 0.1946(3) 0.0532(18) Uani 1 1 d . . .
H3B H 1.1845 0.7141 0.1601 0.064 Uiso 1 1 calc R . .
N4 N 0.9507(4) 0.5822(5) 0.4806(2) 0.0405(14) Uani 1 1 d . . .
H4B H 0.9248 0.5659 0.5157 0.049 Uiso 1 1 calc R . .
C1 C 0.5313(4) 0.5605(7) -0.0498(4) 0.057(2) Uani 1 1 d . . .
H1A H 0.4771 0.5235 -0.0628 0.068 Uiso 1 1 calc R . .
C2 C 0.5983(4) 0.5677(6) -0.0915(3) 0.0359(15) Uani 1 1 d . . .
H2A H 0.5911 0.5345 -0.1326 0.043 Uiso 1 1 calc R . .
C3 C 0.6785(4) 0.6260(5) -0.0719(3) 0.0272(13) Uani 1 1 d . . .
C4 C 0.6887(4) 0.6674(6) -0.0088(3) 0.0328(14) Uani 1 1 d . . .
H4A H 0.7430 0.7024 0.0063 0.039 Uiso 1 1 calc R . .
C5 C 0.6194(4) 0.6568(7) 0.0308(4) 0.0436(18) Uani 1 1 d . . .
H5A H 0.6256 0.6853 0.0730 0.052 Uiso 1 1 calc R . .
C6 C 0.8231(6) 0.5940(9) -0.2153(4) 0.069(3) Uani 1 1 d . . .
H6A H 0.8335 0.5419 -0.2482 0.082 Uiso 1 1 calc R . .
C7 C 0.7612(4) 0.5708(6) -0.1706(3) 0.0372(16) Uani 1 1 d . . .
H7A H 0.7271 0.5036 -0.1740 0.045 Uiso 1 1 calc R . .
C8 C 0.7488(4) 0.6462(6) -0.1201(3) 0.0280(13) Uani 1 1 d . . .
C9 C 0.8013(4) 0.7458(6) -0.1161(3) 0.0343(15) Uani 1 1 d . . .
H9A H 0.7963 0.7968 -0.0817 0.041 Uiso 1 1 calc R . .
C10 C 0.8603(5) 0.7677(8) -0.1631(4) 0.060(2) Uani 1 1 d . . .
H10A H 0.8947 0.8348 -0.1618 0.071 Uiso 1 1 calc R . .
C11 C 1.0893(4) 0.7655(6) 0.2104(3) 0.0388(16) Uani 1 1 d . . .
H11A H 1.0707 0.8270 0.1840 0.047 Uiso 1 1 calc R . .
C12 C 1.0471(4) 0.7428(5) 0.2667(3) 0.0289(13) Uani 1 1 d . . .
H12B H 0.9997 0.7894 0.2788 0.035 Uiso 1 1 calc R . .
C13 C 1.0754(3) 0.6501(6) 0.3054(3) 0.0274(13) Uani 1 1 d . . .
C14 C 1.1454(3) 0.5816(6) 0.2862(3) 0.0319(14) Uani 1 1 d . . .
H14A H 1.1655 0.5195 0.3117 0.038 Uiso 1 1 calc R . .
C15 C 1.1850(4) 0.6055(7) 0.2294(4) 0.0467(19) Uani 1 1 d . . .
H15B H 1.2308 0.5583 0.2152 0.056 Uiso 1 1 calc R . .
C16 C 1.0403(4) 0.5626(6) 0.4780(3) 0.0386(16) Uani 1 1 d . . .
H16A H 1.0743 0.5347 0.5143 0.046 Uiso 1 1 calc R . .
C17 C 1.0813(4) 0.5839(6) 0.4217(3) 0.0312(14) Uani 1 1 d . . .
H17A H 1.1432 0.5689 0.4196 0.037 Uiso 1 1 calc R . .
C18 C 1.0322(3) 0.6273(5) 0.3679(3) 0.0248(12) Uani 1 1 d . . .
C19 C 0.9404(4) 0.6491(6) 0.3734(3) 0.0369(16) Uani 1 1 d . . .
H19B H 0.9050 0.6795 0.3384 0.044 Uiso 1 1 calc R . .
C20 C 0.9017(4) 0.6255(7) 0.4311(3) 0.0433(18) Uani 1 1 d . . .
H20A H 0.8401 0.6405 0.4349 0.052 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
Be1 O16 1.603(7) 2_564 ?
Be1 O1 1.612(7) . ?
Be1 O28 1.632(7) 2_564 ?
Be1 O11 1.635(7) 4_564 ?
Be2 O23 1.605(7) 3 ?
Be2 O5 1.613(7) . ?
Be2 O2 1.621(8) . ?
Be2 O20 1.632(7) 3 ?
Be3 O6 1.587(7) . ?
Be3 O9 1.614(7) . ?
Be3 O26 1.639(7) 1_565 ?
Be3 O24 1.667(7) 1_565 ?
Be4 O7 1.581(7) . ?
Be4 O17 1.607(6) . ?
Be4 O13 1.641(6) . ?
Be4 O10 1.680(7) . ?
Be5 O21 1.617(7) . ?
Be5 O14 1.619(8) . ?
Be5 O18 1.625(7) . ?
Be5 O25 1.636(7) . ?
P1 O2 1.462(4) . ?
P1 O4 1.503(4) . ?
P1 O1 1.507(4) . ?
P1 O3 1.532(5) . ?
P2 O6 1.496(4) . ?
P2 O7 1.504(4) . ?
P2 O5 1.509(4) . ?
P2 O8 1.556(4) . ?
P3 O9 1.499(3) . ?
P3 O10 1.515(4) . ?
P3 O11 1.530(3) . ?
P3 O12 1.559(4) . ?
P4 O13 1.501(4) . ?
P4 O16 1.504(3) . ?
P4 O14 1.521(4) . ?
P4 O15 1.591(4) . ?
P5 O17 1.504(4) . ?
P5 O20 1.509(3) . ?
P5 O18 1.527(3) . ?
P5 O19 1.591(4) . ?
P6 O23 1.513(4) . ?
P6 O24 1.515(4) . ?
P6 O21 1.528(4) . ?
P6 O22 1.562(4) . ?
P7 O26 1.508(4) . ?
P7 O25 1.517(3) . ?
P7 O28 1.524(4) . ?
P7 O27 1.560(3) . ?
O3 H3A 0.8200 . ?
O8 H8A 0.8200 . ?
O11 Be1 1.635(7) 4_465 ?
O12 H12A 0.8200 . ?
O15 H15A 0.8200 . ?
O16 Be1 1.603(7) 2_565 ?
O19 H19A 0.8200 . ?
O20 Be2 1.632(7) 3_445 ?
O22 H22A 0.8200 . ?
O23 Be2 1.605(7) 3_445 ?
O24 Be3 1.667(7) 1_545 ?
O26 Be3 1.639(7) 1_545 ?
O27 H27A 0.8200 . ?
O28 Be1 1.632(7) 2_565 ?
N1 C1 1.320(9) . ?
N1 C5 1.338(8) . ?
N1 H1B 0.8600 . ?
N2 C6 1.322(11) . ?
N2 C10 1.325(11) . ?
N2 H2B 0.8600 . ?
N3 C11 1.327(8) . ?
N3 C15 1.342(8) . ?
N3 H3B 0.8600 . ?
N4 C20 1.310(8) . ?
N4 C16 1.340(8) . ?
N4 H4B 0.8600 . ?
C1 C2 1.351(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.397(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(8) . ?
C3 C8 1.498(8) . ?
C4 C5 1.352(8) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.364(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.393(8) . ?
C9 C10 1.366(9) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.389(8) . ?
C12 H12B 0.9300 . ?
C13 C14 1.381(8) . ?
C13 C18 1.496(8) . ?
C14 C15 1.369(8) . ?
C14 H14A 0.9300 . ?
C15 H15B 0.9300 . ?
C16 C17 1.365(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.377(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.385(7) . ?
C19 C20 1.378(8) . ?
C19 H19B 0.9300 . ?
C20 H20A 0.9300 . ?

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
O16 Be1 O1 109.6(4) 2_564 . ?
O16 Be1 O28 115.2(4) 2_564 2_564 ?
O1 Be1 O28 106.1(4) . 2_564 ?
O16 Be1 O11 104.5(4) 2_564 4_564 ?
O1 Be1 O11 109.7(4) . 4_564 ?
O28 Be1 O11 111.7(4) 2_564 4_564 ?
O23 Be2 O5 110.2(4) 3 . ?
O23 Be2 O2 105.6(5) 3 . ?
O5 Be2 O2 107.4(4) . . ?
O23 Be2 O20 113.2(4) 3 3 ?
O5 Be2 O20 109.0(4) . 3 ?
O2 Be2 O20 111.2(5) . 3 ?
O6 Be3 O9 114.2(5) . . ?
O6 Be3 O26 111.1(4) . 1_565 ?
O9 Be3 O26 104.9(4) . 1_565 ?
O6 Be3 O24 106.0(4) . 1_565 ?
O9 Be3 O24 111.7(4) . 1_565 ?
O26 Be3 O24 108.9(4) 1_565 1_565 ?
O7 Be4 O17 110.0(4) . . ?
O7 Be4 O13 109.6(3) . . ?
O17 Be4 O13 115.4(4) . . ?
O7 Be4 O10 110.4(4) . . ?
O17 Be4 O10 101.4(3) . . ?
O13 Be4 O10 109.8(4) . . ?
O21 Be5 O14 101.6(4) . . ?
O21 Be5 O18 113.8(4) . . ?
O14 Be5 O18 113.8(4) . . ?
O21 Be5 O25 112.4(4) . . ?
O14 Be5 O25 112.8(4) . . ?
O18 Be5 O25 102.9(4) . . ?
O2 P1 O4 112.7(3) . . ?
O2 P1 O1 110.5(3) . . ?
O4 P1 O1 111.1(2) . . ?
O2 P1 O3 105.5(3) . . ?
O4 P1 O3 108.3(3) . . ?
O1 P1 O3 108.5(3) . . ?
O6 P2 O7 112.6(2) . . ?
O6 P2 O5 109.7(2) . . ?
O7 P2 O5 112.0(2) . . ?
O6 P2 O8 108.1(2) . . ?
O7 P2 O8 105.2(2) . . ?
O5 P2 O8 109.0(2) . . ?
O9 P3 O10 113.4(2) . . ?
O9 P3 O11 109.7(2) . . ?
O10 P3 O11 108.78(19) . . ?
O9 P3 O12 107.5(2) . . ?
O10 P3 O12 108.0(2) . . ?
O11 P3 O12 109.36(18) . . ?
O13 P4 O16 112.1(2) . . ?
O13 P4 O14 112.7(2) . . ?
O16 P4 O14 111.1(2) . . ?
O13 P4 O15 108.3(2) . . ?
O16 P4 O15 106.3(2) . . ?
O14 P4 O15 105.9(2) . . ?
O17 P5 O20 112.0(2) . . ?
O17 P5 O18 111.3(2) . . ?
O20 P5 O18 112.4(2) . . ?
O17 P5 O19 106.4(2) . . ?
O20 P5 O19 108.2(2) . . ?
O18 P5 O19 106.02(19) . . ?
O23 P6 O24 108.9(2) . . ?
O23 P6 O21 111.1(2) . . ?
O24 P6 O21 112.65(19) . . ?
O23 P6 O22 107.9(2) . . ?
O24 P6 O22 111.1(2) . . ?
O21 P6 O22 105.1(2) . . ?
O26 P7 O25 112.89(19) . . ?
O26 P7 O28 108.8(2) . . ?
O25 P7 O28 110.6(2) . . ?
O26 P7 O27 106.8(2) . . ?
O25 P7 O27 107.1(2) . . ?
O28 P7 O27 110.61(19) . . ?
P1 O1 Be1 130.3(4) . . ?
P1 O2 Be2 144.6(4) . . ?
P1 O3 H3A 109.5 . . ?
P2 O5 Be2 132.1(4) . . ?
P2 O6 Be3 140.1(3) . . ?
P2 O7 Be4 138.9(3) . . ?
P2 O8 H8A 109.5 . . ?
P3 O9 Be3 141.2(3) . . ?
P3 O10 Be4 133.5(3) . . ?
P3 O11 Be1 140.1(3) . 4_465 ?
P3 O12 H12A 109.5 . . ?
P4 O13 Be4 142.7(3) . . ?
P4 O14 Be5 129.7(3) . . ?
P4 O15 H15A 109.5 . . ?
P4 O16 Be1 137.4(3) . 2_565 ?
P5 O17 Be4 138.0(3) . . ?
P5 O18 Be5 128.0(3) . . ?
P5 O19 H19A 109.5 . . ?
P5 O20 Be2 142.3(3) . 3_445 ?
P6 O21 Be5 128.4(3) . . ?
P6 O22 H22A 109.5 . . ?
P6 O23 Be2 127.7(3) . 3_445 ?
P6 O24 Be3 134.1(3) . 1_545 ?
P7 O25 Be5 127.1(3) . . ?
P7 O26 Be3 132.1(3) . 1_545 ?
P7 O27 H27A 109.5 . . ?
P7 O28 Be1 134.7(3) . 2_565 ?
C1 N1 C5 121.9(6) . . ?
C1 N1 H1B 119.1 . . ?
C5 N1 H1B 119.1 . . ?
C6 N2 C10 124.2(7) . . ?
C6 N2 H2B 117.9 . . ?
C10 N2 H2B 117.9 . . ?
C11 N3 C15 123.5(6) . . ?
C11 N3 H3B 118.2 . . ?
C15 N3 H3B 118.2 . . ?
C20 N4 C16 121.7(5) . . ?
C20 N4 H4B 119.1 . . ?
C16 N4 H4B 119.1 . . ?
N1 C1 C2 121.0(6) . . ?
N1 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 C8 122.1(5) . . ?
C2 C3 C8 119.3(5) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
N1 C5 C4 120.0(6) . . ?
N1 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
N2 C6 C7 118.3(8) . . ?
N2 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 118.3(6) . . ?
C7 C8 C3 122.1(6) . . ?
C9 C8 C3 119.6(6) . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N2 C10 C9 119.3(7) . . ?
N2 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
N3 C11 C12 118.7(6) . . ?
N3 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12B 120.0 . . ?
C13 C12 H12B 120.0 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 C18 120.7(5) . . ?
C12 C13 C18 120.2(5) . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
N3 C15 C14 119.1(6) . . ?
N3 C15 H15B 120.4 . . ?
C14 C15 H15B 120.4 . . ?
N4 C16 C17 119.6(5) . . ?
N4 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C19 117.6(5) . . ?
C17 C18 C13 121.8(5) . . ?
C19 C18 C13 120.6(5) . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19B 120.2 . . ?
C18 C19 H19B 120.2 . . ?
N4 C20 C19 120.7(6) . . ?
N4 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?

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
N1 H1B O18 0.86 2.06 2.800(6) 144.3 2_564
N2 H2B O14 0.86 2.39 2.977(8) 126.4 3_554
N2 H2B O28 0.86 2.40 3.165(8) 148.4 3_554
N3 H3B O21 0.86 2.13 2.846(6) 140.1 2_664
N4 H4B O24 0.86 2.13 2.969(6) 164.6 3

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.080
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1033217'
_audit_update_record             
;
2014-11-08 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H9 Be3 N O13 P3'
_chemical_formula_weight         411.07

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'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.8173(3)
_cell_length_b                   12.0871(7)
_cell_length_c                   12.6085(9)
_cell_angle_alpha                62.332(7)
_cell_angle_beta                 79.518(5)
_cell_angle_gamma                84.052(5)
_cell_volume                     639.21(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4496
_cell_measurement_theta_min      3.9910
_cell_measurement_theta_max      72.6290

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             414
_exptl_absorpt_coefficient_mu    5.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.09675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_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            8994
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         67.07
_reflns_number_total             2277
_reflns_number_gt                2045
_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)+(0.1582P)²+0.7503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2277
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2092
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Be1 Be 0.8168(11) 0.3617(5) 0.0114(5) 0.0131(10) Uani 1 1 d . . .
Be2 Be 1.1511(12) -0.0040(5) 0.1375(5) 0.0167(11) Uani 1 1 d . . .
Be3 Be 1.0127(12) 0.1670(5) 0.3720(5) 0.0158(11) Uani 1 1 d . . .
P1 P 0.2529(2) 0.37051(9) 0.14316(8) 0.0102(4) Uani 1 1 d . . .
P2 P 0.6793(2) 0.13110(9) 0.01128(9) 0.0131(4) Uani 1 1 d . . .
P3 P 1.2457(2) -0.07311(9) 0.38594(9) 0.0135(4) Uani 1 1 d . . .
O1 O 0.5727(6) 0.3512(3) 0.1234(3) 0.0167(7) Uani 1 1 d . . .
O2 O 0.1207(6) 0.3178(3) 0.0710(3) 0.0142(6) Uani 1 1 d . . .
O3 O 0.1631(7) 0.5055(3) 0.1017(3) 0.0169(7) Uani 1 1 d . . .
O4 O 0.1510(6) 0.2974(3) 0.2783(3) 0.0154(7) Uani 1 1 d . . .
O5 O 0.7696(6) 0.2634(3) -0.0351(3) 0.0159(7) Uani 1 1 d . . .
O6 O 0.3551(6) 0.1249(3) 0.0695(3) 0.0173(7) Uani 1 1 d . . .
O7 O 0.7002(7) 0.1016(3) -0.0941(3) 0.0203(7) Uani 1 1 d . . .
O8 O 0.8342(6) 0.0357(3) 0.1115(3) 0.0219(7) Uani 1 1 d . . .
O9 O 1.1240(9) -0.0659(3) 0.2818(3) 0.0335(9) Uani 1 1 d . . .
O10 O 1.2308(6) 0.0504(3) 0.3920(3) 0.0181(7) Uani 1 1 d . . .
O11 O 1.5614(8) -0.1161(4) 0.3784(5) 0.0438(11) Uani 1 1 d . . .
H11 H 1.6553 -0.0604 0.3212 0.066 Uiso 1 1 calc R . .
O12 O 1.1033(7) -0.1774(3) 0.5031(3) 0.0214(7) Uani 1 1 d . . .
O13 O 0.7394(7) 0.1547(3) 0.3161(3) 0.0212(7) Uani 1 1 d . . .
N1 N 0.1664(9) 0.5655(4) 0.5764(4) 0.0249(9) Uani 1 1 d . . .
H1A H 0.1232 0.6427 0.5330 0.030 Uiso 1 1 calc R . .
C1 C 0.3170(12) 0.5374(5) 0.6656(5) 0.0318(12) Uani 1 1 d . . .
H1B H 0.3757 0.6010 0.6777 0.038 Uiso 1 1 calc R . .
C2 C 0.3849(12) 0.4158(6) 0.7388(5) 0.0361(13) Uani 1 1 d . . .
H2A H 0.4922 0.3960 0.7999 0.043 Uiso 1 1 calc R . .
C3 C 0.2916(14) 0.3239(6) 0.7203(6) 0.0403(14) Uani 1 1 d . . .
H3 H 0.3301 0.2404 0.7708 0.048 Uiso 1 1 calc R . .
C4 C 0.1391(14) 0.3549(5) 0.6260(6) 0.0376(13) Uani 1 1 d . . .
H4 H 0.0776 0.2922 0.6133 0.045 Uiso 1 1 calc R . .
C5 C 0.0790(10) 0.4786(4) 0.5513(4) 0.0235(10) Uani 1 1 d . . .


_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
Be1 O3 1.574(6) 2_665 ?
Be1 O5 1.599(6) . ?
Be1 O1 1.630(6) . ?
Be1 O2 1.691(6) 1_655 ?
Be2 O7 1.578(6) 2_755 ?
Be2 O8 1.598(6) . ?
Be2 O9 1.599(6) . ?
Be2 O6 1.702(6) 1_655 ?
Be3 O4 1.589(6) 1_655 ?
Be3 O10 1.617(6) . ?
Be3 O12 1.629(6) 2_756 ?
Be3 O13 1.652(6) . ?
P1 O3 1.505(3) . ?
P1 O4 1.521(3) . ?
P1 O1 1.526(3) . ?
P1 O2 1.572(3) . ?
P2 O5 1.507(3) . ?
P2 O7 1.512(3) . ?
P2 O8 1.515(3) . ?
P2 O6 1.594(3) . ?
P3 O9 1.496(3) . ?
P3 O10 1.524(3) . ?
P3 O12 1.524(3) . ?
P3 O11 1.556(4) . ?
O2 Be1 1.691(6) 1_455 ?
O3 Be1 1.574(6) 2_665 ?
O4 Be3 1.589(6) 1_455 ?
O6 Be2 1.702(6) 1_455 ?
O7 Be2 1.578(6) 2_755 ?
O11 H11 0.8200 . ?
O12 Be3 1.629(6) 2_756 ?
N1 C1 1.341(7) . ?
N1 C5 1.353(6) . ?
N1 H1A 0.8600 . ?
C1 C2 1.367(8) . ?
C1 H1B 0.9300 . ?
C2 C3 1.369(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9300 . ?
C5 C5 1.475(9) 2_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 Be1 O5 107.2(3) 2_665 . ?
O3 Be1 O1 114.4(3) 2_665 . ?
O5 Be1 O1 111.2(3) . . ?
O3 Be1 O2 112.0(3) 2_665 1_655 ?
O5 Be1 O2 106.5(3) . 1_655 ?
O1 Be1 O2 105.2(3) . 1_655 ?
O7 Be2 O8 115.6(4) 2_755 . ?
O7 Be2 O9 108.6(4) 2_755 . ?
O8 Be2 O9 104.1(4) . . ?
O7 Be2 O6 107.5(4) 2_755 1_655 ?
O8 Be2 O6 109.7(3) . 1_655 ?
O9 Be2 O6 111.4(3) . 1_655 ?
O4 Be3 O10 112.5(4) 1_655 . ?
O4 Be3 O12 106.2(3) 1_655 2_756 ?
O10 Be3 O12 112.6(3) . 2_756 ?
O4 Be3 O13 106.4(3) 1_655 . ?
O10 Be3 O13 110.3(3) . . ?
O12 Be3 O13 108.5(4) 2_756 . ?
O3 P1 O4 108.99(16) . . ?
O3 P1 O1 113.18(18) . . ?
O4 P1 O1 107.19(17) . . ?
O3 P1 O2 108.97(16) . . ?
O4 P1 O2 110.35(16) . . ?
O1 P1 O2 108.15(16) . . ?
O5 P2 O7 109.31(17) . . ?
O5 P2 O8 113.61(18) . . ?
O7 P2 O8 112.79(18) . . ?
O5 P2 O6 106.97(16) . . ?
O7 P2 O6 107.73(17) . . ?
O8 P2 O6 106.06(17) . . ?
O9 P3 O10 113.76(19) . . ?
O9 P3 O12 109.0(2) . . ?
O10 P3 O12 111.88(17) . . ?
O9 P3 O11 110.3(3) . . ?
O10 P3 O11 107.54(19) . . ?
O12 P3 O11 103.9(2) . . ?
P1 O1 Be1 136.8(3) . . ?
P1 O2 Be1 128.9(2) . 1_455 ?
P1 O3 Be1 143.4(3) . 2_665 ?
P1 O4 Be3 139.2(3) . 1_455 ?
P2 O5 Be1 141.3(3) . . ?
P2 O6 Be2 126.3(3) . 1_455 ?
P2 O7 Be2 139.6(3) . 2_755 ?
P2 O8 Be2 139.0(3) . . ?
P3 O9 Be2 145.3(4) . . ?
P3 O10 Be3 138.7(3) . . ?
P3 O11 H11 109.5 . . ?
P3 O12 Be3 125.2(3) . 2_756 ?
C1 N1 C5 123.2(4) . . ?
C1 N1 H1A 118.4 . . ?
C5 N1 H1A 118.4 . . ?
N1 C1 C2 120.5(5) . . ?
N1 C1 H1B 119.8 . . ?
C2 C1 H1B 119.8 . . ?
C1 C2 C3 118.5(5) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 117.2(5) . . ?
N1 C5 C5 118.2(5) . 2_566 ?
C4 C5 C5 124.5(6) . 2_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Be1 -81.4(4) . . . . ?
O4 P1 O1 Be1 158.4(4) . . . . ?
O2 P1 O1 Be1 39.5(4) . . . . ?
O3 Be1 O1 P1 58.7(5) 2_665 . . . ?
O5 Be1 O1 P1 -62.9(5) . . . . ?
O2 Be1 O1 P1 -177.9(3) 1_655 . . . ?
O3 P1 O2 Be1 -29.0(4) . . . 1_455 ?
O4 P1 O2 Be1 90.7(3) . . . 1_455 ?
O1 P1 O2 Be1 -152.4(3) . . . 1_455 ?
O4 P1 O3 Be1 176.7(5) . . . 2_665 ?
O1 P1 O3 Be1 57.5(5) . . . 2_665 ?
O2 P1 O3 Be1 -62.8(5) . . . 2_665 ?
O3 P1 O4 Be3 138.4(4) . . . 1_455 ?
O1 P1 O4 Be3 -98.7(4) . . . 1_455 ?
O2 P1 O4 Be3 18.8(5) . . . 1_455 ?
O7 P2 O5 Be1 -177.7(4) . . . . ?
O8 P2 O5 Be1 -50.7(5) . . . . ?
O6 P2 O5 Be1 66.0(5) . . . . ?
O3 Be1 O5 P2 -164.8(3) 2_665 . . . ?
O1 Be1 O5 P2 -39.0(6) . . . . ?
O2 Be1 O5 P2 75.1(5) 1_655 . . . ?
O5 P2 O6 Be2 -178.7(3) . . . 1_455 ?
O7 P2 O6 Be2 63.8(4) . . . 1_455 ?
O8 P2 O6 Be2 -57.2(4) . . . 1_455 ?
O5 P2 O7 Be2 123.3(5) . . . 2_755 ?
O8 P2 O7 Be2 -4.1(5) . . . 2_755 ?
O6 P2 O7 Be2 -120.8(5) . . . 2_755 ?
O5 P2 O8 Be2 -51.5(5) . . . . ?
O7 P2 O8 Be2 73.6(5) . . . . ?
O6 P2 O8 Be2 -168.7(4) . . . . ?
O7 Be2 O8 P2 -87.5(6) 2_755 . . . ?
O9 Be2 O8 P2 153.5(4) . . . . ?
O6 Be2 O8 P2 34.2(6) 1_655 . . . ?
O10 P3 O9 Be2 62.8(6) . . . . ?
O12 P3 O9 Be2 -171.6(6) . . . . ?
O11 P3 O9 Be2 -58.1(6) . . . . ?
O7 Be2 O9 P3 101.0(6) 2_755 . . . ?
O8 Be2 O9 P3 -135.4(5) . . . . ?
O6 Be2 O9 P3 -17.2(8) 1_655 . . . ?
O9 P3 O10 Be3 40.2(5) . . . . ?
O12 P3 O10 Be3 -83.9(5) . . . . ?
O11 P3 O10 Be3 162.7(4) . . . . ?
O4 Be3 O10 P3 -126.2(4) 1_655 . . . ?
O12 Be3 O10 P3 113.8(4) 2_756 . . . ?
O13 Be3 O10 P3 -7.6(6) . . . . ?
O9 P3 O12 Be3 -134.9(4) . . . 2_756 ?
O10 P3 O12 Be3 -8.2(4) . . . 2_756 ?
O11 P3 O12 Be3 107.5(4) . . . 2_756 ?
C5 N1 C1 C2 -1.6(8) . . . . ?
N1 C1 C2 C3 -1.1(9) . . . . ?
C1 C2 C3 C4 2.1(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C1 N1 C5 C4 3.1(8) . . . . ?
C1 N1 C5 C5 -178.4(6) . . . 2_566 ?
C3 C4 C5 N1 -2.0(9) . . . . ?
C3 C4 C5 C5 179.6(7) . . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.201
