# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2303227'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H48 Be Br N O Si'
_chemical_formula_sum            'C21 H38 Be Br N Si, C4 H10 O'
_chemical_formula_weight         495.65

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.508(2)
_cell_length_b                   14.060(3)
_cell_length_c                   18.959(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2800.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            26524
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5459
_reflns_number_gt                4371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.984

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.119(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5459
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.69733(5) 0.62202(4) 0.53592(3) 0.03957(16) Uani 1 1 d . . . . .
Si1 Si 0.83365(12) 0.51319(8) 0.35103(7) 0.0233(3) Uani 1 1 d . . . . .
O1 O 0.4641(3) 0.5972(2) 0.44066(18) 0.0312(8) Uani 1 1 d . . . . .
N1 N 0.6770(3) 0.5085(2) 0.38246(18) 0.0217(8) Uani 1 1 d . . . . .
C1 C 0.5869(4) 0.4352(3) 0.3620(2) 0.0215(10) Uani 1 1 d . . . . .
C2 C 0.5790(4) 0.3499(3) 0.4020(2) 0.0223(10) Uani 1 1 d . . . . .
C7 C 0.6680(4) 0.3288(3) 0.4632(3) 0.0261(10) Uani 1 1 d . . . . .
H7 H 0.734269 0.379831 0.464025 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9495(5) 0.4351(4) 0.4036(3) 0.0336(12) Uani 1 1 d . . . . .
H16 H 0.907775 0.371454 0.407545 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4994(5) 0.4496(3) 0.3067(2) 0.0258(11) Uani 1 1 d . . . . .
C22 C 0.3660(5) 0.5312(3) 0.4653(3) 0.0374(12) Uani 1 1 d . . . . .
H22A H 0.395936 0.465342 0.457279 0.045 Uiso 1 1 calc R U . . .
H22B H 0.288361 0.540651 0.436575 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4978(5) 0.5379(3) 0.2597(3) 0.0295(11) Uani 1 1 d . . . . .
H10 H 0.568545 0.580728 0.275004 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8343(5) 0.4712(4) 0.2563(3) 0.0393(13) Uani 1 1 d . . . . .
H13 H 0.758203 0.501413 0.233908 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9688(5) 0.4699(4) 0.4795(3) 0.0375(13) Uani 1 1 d . . . . .
H17A H 1.023824 0.425209 0.504856 0.056 Uiso 1 1 calc R U . . .
H17B H 0.886189 0.473894 0.503322 0.056 Uiso 1 1 calc R U . . .
H17C H 1.008718 0.532927 0.478895 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4080(5) 0.3799(4) 0.2924(2) 0.0324(11) Uani 1 1 d . . . . .
H5 H 0.349669 0.389361 0.254774 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4009(5) 0.2971(4) 0.3322(3) 0.0360(13) Uani 1 1 d . . . . .
H4 H 0.338133 0.250408 0.321993 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8815(5) 0.6419(3) 0.3586(3) 0.0353(12) Uani 1 1 d . . . . .
H19 H 0.850780 0.662703 0.406128 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7370(5) 0.2333(4) 0.4527(3) 0.0392(14) Uani 1 1 d . . . . .
H9A H 0.674577 0.181491 0.452737 0.059 Uiso 1 1 calc R U . . .
H9B H 0.797917 0.223577 0.491179 0.059 Uiso 1 1 calc R U . . .
H9C H 0.782366 0.233986 0.407565 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4853(5) 0.2835(3) 0.3861(3) 0.0305(12) Uani 1 1 d . . . . .
H3 H 0.479816 0.227124 0.413553 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5177(6) 0.5137(4) 0.1819(3) 0.0417(14) Uani 1 1 d . . . . .
H12A H 0.596479 0.477192 0.176473 0.062 Uiso 1 1 calc R U . . .
H12B H 0.523664 0.572656 0.154462 0.062 Uiso 1 1 calc R U . . .
H12C H 0.445646 0.475908 0.164839 0.062 Uiso 1 1 calc R U . . .
C21 C 1.0254(5) 0.6642(4) 0.3581(3) 0.0449(14) Uani 1 1 d . . . . .
H21A H 1.062501 0.642733 0.313401 0.067 Uiso 1 1 calc R U . . .
H21B H 1.066805 0.631024 0.397330 0.067 Uiso 1 1 calc R U . . .
H21C H 1.038196 0.732878 0.363148 0.067 Uiso 1 1 calc R U . . .
C20 C 0.8135(6) 0.7070(3) 0.3059(3) 0.0398(13) Uani 1 1 d . . . . .
H20A H 0.831716 0.773537 0.317415 0.060 Uiso 1 1 calc R U . . .
H20B H 0.721565 0.695884 0.308374 0.060 Uiso 1 1 calc R U . . .
H20C H 0.843829 0.693076 0.258087 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8137(5) 0.3631(3) 0.2489(3) 0.0419(13) Uani 1 1 d . . . . .
H15A H 0.802684 0.346912 0.198983 0.063 Uiso 1 1 calc R U . . .
H15B H 0.737526 0.344334 0.275254 0.063 Uiso 1 1 calc R U . . .
H15C H 0.887873 0.329287 0.267722 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3717(5) 0.5926(4) 0.2673(3) 0.0435(14) Uani 1 1 d . . . . .
H11A H 0.301583 0.553396 0.249521 0.065 Uiso 1 1 calc R U . . .
H11B H 0.376221 0.651788 0.240047 0.065 Uiso 1 1 calc R U . . .
H11C H 0.356945 0.607609 0.317104 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6000(5) 0.3305(4) 0.5345(3) 0.0388(12) Uani 1 1 d . . . . .
H8A H 0.558303 0.392176 0.540957 0.058 Uiso 1 1 calc R U . . .
H8B H 0.662190 0.320482 0.572310 0.058 Uiso 1 1 calc R U . . .
H8C H 0.536054 0.279779 0.535888 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4266(6) 0.6969(4) 0.4498(3) 0.0474(16) Uani 1 1 d . . . . .
H24A H 0.436753 0.715730 0.499754 0.057 Uiso 1 1 calc R U . . .
H24B H 0.335997 0.705008 0.436665 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5098(6) 0.7597(4) 0.4031(4) 0.0553(18) Uani 1 1 d . . . . .
H25A H 0.599395 0.750455 0.415626 0.083 Uiso 1 1 calc R U . . .
H25B H 0.486532 0.826509 0.410055 0.083 Uiso 1 1 calc R U . . .
H25C H 0.496857 0.742359 0.353503 0.083 Uiso 1 1 calc R U . . .
C23 C 0.3318(5) 0.5421(4) 0.5416(3) 0.0474(14) Uani 1 1 d . . . . .
H23A H 0.408923 0.537086 0.570478 0.071 Uiso 1 1 calc R U . . .
H23B H 0.271890 0.491915 0.555163 0.071 Uiso 1 1 calc R U . . .
H23C H 0.292315 0.604420 0.549156 0.071 Uiso 1 1 calc R U . . .
C18 C 1.0788(5) 0.4171(4) 0.3675(3) 0.0419(14) Uani 1 1 d . . . . .
H18A H 1.122524 0.477880 0.360060 0.063 Uiso 1 1 calc R U . . .
H18B H 1.064893 0.385944 0.321893 0.063 Uiso 1 1 calc R U . . .
H18C H 1.131189 0.376093 0.397535 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9495(6) 0.5036(5) 0.2115(3) 0.0547(17) Uani 1 1 d . . . . .
H14A H 1.026272 0.470433 0.227589 0.082 Uiso 1 1 calc R U . . .
H14B H 0.961312 0.572337 0.216729 0.082 Uiso 1 1 calc R U . . .
H14C H 0.933954 0.488379 0.161787 0.082 Uiso 1 1 calc R U . . .
Be1 Be 0.6175(6) 0.5704(4) 0.4426(3) 0.0270(15) 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
Br1 Be1 2.088(6) . ?
Si1 N1 1.752(4) . ?
Si1 C19 1.884(5) . ?
Si1 C13 1.891(5) . ?
Si1 C16 1.918(5) . ?
O1 C22 1.463(6) . ?
O1 C24 1.467(6) . ?
O1 Be1 1.656(7) . ?
N1 C1 1.453(5) . ?
N1 Be1 1.564(7) . ?
C1 C6 1.409(6) . ?
C1 C2 1.421(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.520(6) . ?
C7 C8 1.529(7) . ?
C7 C9 1.539(6) . ?
C7 H7 1.0000 . ?
C16 C17 1.534(7) . ?
C16 C18 1.542(7) . ?
C16 H16 1.0000 . ?
C6 C5 1.399(7) . ?
C6 C10 1.528(7) . ?
C22 C23 1.499(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C10 C12 1.528(7) . ?
C10 C11 1.539(7) . ?
C10 H10 1.0000 . ?
C13 C15 1.542(7) . ?
C13 C14 1.547(8) . ?
C13 H13 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C5 C4 1.389(7) . ?
C5 H5 0.9500 . ?
C4 C3 1.368(7) . ?
C4 H4 0.9500 . ?
C19 C20 1.532(7) . ?
C19 C21 1.544(8) . ?
C19 H19 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C3 H3 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C24 C25 1.525(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
N1 Si1 C19 105.1(2) . . ?
N1 Si1 C13 108.4(2) . . ?
C19 Si1 C13 111.8(2) . . ?
N1 Si1 C16 113.5(2) . . ?
C19 Si1 C16 109.9(2) . . ?
C13 Si1 C16 108.2(2) . . ?
C22 O1 C24 112.3(4) . . ?
C22 O1 Be1 122.4(3) . . ?
C24 O1 Be1 118.4(4) . . ?
C1 N1 Be1 109.3(4) . . ?
C1 N1 Si1 123.2(3) . . ?
Be1 N1 Si1 127.0(3) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 N1 121.4(4) . . ?
C2 C1 N1 119.7(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C7 118.0(4) . . ?
C1 C2 C7 122.4(4) . . ?
C2 C7 C8 112.6(4) . . ?
C2 C7 C9 111.2(4) . . ?
C8 C7 C9 110.3(4) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C17 C16 C18 110.6(4) . . ?
C17 C16 Si1 112.9(3) . . ?
C18 C16 Si1 115.0(4) . . ?
C17 C16 H16 105.8 . . ?
C18 C16 H16 105.8 . . ?
Si1 C16 H16 105.8 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C10 116.7(4) . . ?
C1 C6 C10 123.9(4) . . ?
O1 C22 C23 114.4(4) . . ?
O1 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
O1 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C6 C10 C12 112.4(4) . . ?
C6 C10 C11 111.2(4) . . ?
C12 C10 C11 108.6(4) . . ?
C6 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C15 C13 C14 110.5(5) . . ?
C15 C13 Si1 113.2(4) . . ?
C14 C13 Si1 115.6(4) . . ?
C15 C13 H13 105.5 . . ?
C14 C13 H13 105.5 . . ?
Si1 C13 H13 105.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C20 C19 C21 109.3(4) . . ?
C20 C19 Si1 113.5(3) . . ?
C21 C19 Si1 117.1(4) . . ?
C20 C19 H19 105.3 . . ?
C21 C19 H19 105.3 . . ?
Si1 C19 H19 105.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C24 C25 109.3(4) . . ?
O1 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
O1 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 Be1 O1 119.9(4) . . ?
N1 Be1 Br1 130.6(4) . . ?
O1 Be1 Br1 109.3(3) . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_compound_2b
_database_code_depnum_ccdc_archive 'CCDC 2303228'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H111 Be2 Li N6 Si2'
_chemical_formula_sum            'C42 H79 Be2 N2 Si2, C12 H32 Li N4'
_chemical_formula_weight         925.62

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.849(3)
_cell_length_b                   15.592(3)
_cell_length_c                   16.930(3)
_cell_angle_alpha                85.77(3)
_cell_angle_beta                 67.48(3)
_cell_angle_gamma                67.01(3)
_cell_volume                     3096.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.41
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            93689
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12159
_reflns_number_gt                10367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+1.2358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12159
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.59666(3) 0.26925(3) 0.61185(3) 0.02952(10) Uani 1 1 d . . . . .
Si2 Si 0.24177(3) 0.03493(3) 0.81448(3) 0.02985(10) Uani 1 1 d . . . . .
N1 N 0.50874(10) 0.28310(8) 0.71911(8) 0.0290(3) Uani 1 1 d . . . . .
N2 N 0.20646(10) 0.15261(8) 0.79964(8) 0.0298(3) Uani 1 1 d . . . . .
N3 N 0.89591(12) 0.76981(9) 0.72490(9) 0.0400(3) Uani 1 1 d . . . . .
N4 N 1.00506(12) 0.56405(10) 0.72391(10) 0.0409(3) Uani 1 1 d . . . . .
C1 C 0.52768(12) 0.31935(10) 0.78450(9) 0.0293(3) Uani 1 1 d . . . . .
N6 N 0.7029(5) 0.6653(5) 0.8837(4) 0.0411(14) Uani 0.690(5) 1 d . . P A 1
C2 C 0.47389(12) 0.41654(10) 0.81154(10) 0.0322(3) Uani 1 1 d . . . . .
C22 C 0.09600(12) 0.21235(10) 0.80185(10) 0.0293(3) Uani 1 1 d . . . . .
C6 C 0.59756(12) 0.25928(11) 0.82580(10) 0.0328(3) Uani 1 1 d . . . . .
N5 N 0.7215(5) 0.6488(4) 0.7070(4) 0.0452(10) Uani 0.690(5) 1 d . . P A 1
C23 C 0.00809(13) 0.26270(10) 0.87929(10) 0.0325(3) Uani 1 1 d . . . . .
C24 C -0.09962(13) 0.31809(11) 0.88020(11) 0.0394(4) Uani 1 1 d . . . . .
H24 H -0.158860 0.350487 0.932718 0.047 Uiso 1 1 calc R U . . .
C3 C 0.49660(13) 0.45111(11) 0.87295(10) 0.0370(3) Uani 1 1 d . . . . .
H3 H 0.462090 0.516421 0.889394 0.044 Uiso 1 1 calc R U . . .
C13 C 0.66306(14) 0.35952(12) 0.58986(11) 0.0408(4) Uani 1 1 d . . . . .
H13 H 0.602135 0.418566 0.624761 0.049 Uiso 1 1 calc R U . . .
C37 C 0.22480(14) 0.01050(11) 0.92995(10) 0.0359(3) Uani 1 1 d . . . . .
H37 H 0.141233 0.039852 0.964814 0.043 Uiso 1 1 calc R U . . .
C5 C 0.61667(14) 0.29725(12) 0.88769(10) 0.0381(4) Uani 1 1 d . . . . .
H5 H 0.664014 0.256703 0.914726 0.046 Uiso 1 1 calc R U . . .
C10 C 0.65151(14) 0.15374(11) 0.80448(11) 0.0374(3) Uani 1 1 d . . . . .
H10 H 0.639120 0.140458 0.753027 0.045 Uiso 1 1 calc R U . . .
C27 C 0.07342(14) 0.22399(11) 0.72613(10) 0.0356(3) Uani 1 1 d . . . . .
C16 C 0.71804(13) 0.14829(11) 0.57970(10) 0.0360(3) Uani 1 1 d . . . . .
H16 H 0.753372 0.139471 0.622897 0.043 Uiso 1 1 calc R U . . .
C4 C 0.56835(14) 0.39259(12) 0.91071(11) 0.0404(4) Uani 1 1 d . . . . .
H4 H 0.584128 0.417475 0.951722 0.048 Uiso 1 1 calc R U . . .
C25 C -0.12209(14) 0.32692(12) 0.80677(12) 0.0430(4) Uani 1 1 d . . . . .
H25 H -0.196180 0.364182 0.808733 0.052 Uiso 1 1 calc R U . . .
C19 C 0.50414(14) 0.28300(12) 0.54914(11) 0.0386(4) Uani 1 1 d . . . . .
H19 H 0.465036 0.239377 0.573297 0.046 Uiso 1 1 calc R U . . .
C26 C -0.03564(15) 0.28096(12) 0.73052(12) 0.0420(4) Uani 1 1 d . . . . .
H26 H -0.050542 0.288176 0.679585 0.050 Uiso 1 1 calc R U . . .
C40 C 0.14292(14) -0.00642(11) 0.78890(11) 0.0369(3) Uani 1 1 d . . . . .
H40 H 0.128389 0.028865 0.740084 0.044 Uiso 1 1 calc R U . . .
C34 C 0.39425(14) -0.03997(11) 0.74184(11) 0.0400(4) Uani 1 1 d . . . . .
H34 H 0.401191 -0.106222 0.747347 0.048 Uiso 1 1 calc R U . . .
C7 C 0.38365(14) 0.48224(11) 0.78031(11) 0.0373(3) Uani 1 1 d . . . . .
H7 H 0.391300 0.450048 0.727991 0.045 Uiso 1 1 calc R U . . .
C18 C 0.67307(16) 0.07023(11) 0.59070(12) 0.0439(4) Uani 1 1 d . . . . .
H18A H 0.645696 0.070029 0.545249 0.066 Uiso 1 1 calc R U . . .
H18B H 0.610447 0.081413 0.646823 0.066 Uiso 1 1 calc R U . . .
H18C H 0.734451 0.009606 0.587011 0.066 Uiso 1 1 calc R U . . .
C42 C 0.02594(14) 0.01889(13) 0.86233(13) 0.0451(4) Uani 1 1 d . . . . .
H42A H -0.022103 -0.000607 0.844051 0.068 Uiso 1 1 calc R U . . .
H42B H -0.009914 0.086658 0.877268 0.068 Uiso 1 1 calc R U . . .
H42C H 0.035138 -0.013236 0.912558 0.068 Uiso 1 1 calc R U . . .
C28 C 0.02952(14) 0.25957(11) 0.96116(10) 0.0376(4) Uani 1 1 d . . . . .
H28 H 0.104708 0.207304 0.951266 0.045 Uiso 1 1 calc R U . . .
C12 C 0.59500(16) 0.10415(12) 0.87802(12) 0.0458(4) Uani 1 1 d . . . . .
H12A H 0.605689 0.116101 0.929499 0.069 Uiso 1 1 calc R U . . .
H12B H 0.629608 0.036691 0.861624 0.069 Uiso 1 1 calc R U . . .
H12C H 0.513534 0.127923 0.890021 0.069 Uiso 1 1 calc R U . . .
C46 C 1.06214(15) 0.62764(12) 0.72179(13) 0.0453(4) Uani 1 1 d . . . . .
H46A H 1.144978 0.594574 0.689439 0.054 Uiso 1 1 calc R U . . .
H46B H 1.049855 0.644254 0.781190 0.054 Uiso 1 1 calc R U . . .
C31 C 0.16632(16) 0.17791(12) 0.63988(11) 0.0448(4) Uani 1 1 d . . . . .
H31 H 0.226998 0.123781 0.651162 0.054 Uiso 1 1 calc R U . . .
C38 C 0.27948(16) 0.05532(13) 0.96961(12) 0.0447(4) Uani 1 1 d . . . . .
H38A H 0.247585 0.055278 1.032228 0.067 Uiso 1 1 calc R U . . .
H38B H 0.263700 0.119825 0.954197 0.067 Uiso 1 1 calc R U . . .
H38C H 0.361861 0.019317 0.947561 0.067 Uiso 1 1 calc R U . . .
C36 C 0.42155(16) -0.02540(13) 0.64628(12) 0.0490(4) Uani 1 1 d . . . . .
H36A H 0.421885 0.037192 0.636020 0.074 Uiso 1 1 calc R U . . .
H36B H 0.363730 -0.031515 0.629916 0.074 Uiso 1 1 calc R U . . .
H36C H 0.496448 -0.072561 0.611880 0.074 Uiso 1 1 calc R U . . .
C14 C 0.76026(16) 0.33303(14) 0.62174(14) 0.0504(4) Uani 1 1 d . . . . .
H14A H 0.819505 0.272283 0.593203 0.076 Uiso 1 1 calc R U . . .
H14B H 0.730769 0.329185 0.683963 0.076 Uiso 1 1 calc R U . . .
H14C H 0.792469 0.380734 0.608361 0.076 Uiso 1 1 calc R U . . .
C8 C 0.26648(14) 0.49857(13) 0.84917(13) 0.0474(4) Uani 1 1 d . . . . .
H8A H 0.258277 0.438668 0.859902 0.071 Uiso 1 1 calc R U . . .
H8B H 0.207664 0.540458 0.829529 0.071 Uiso 1 1 calc R U . . .
H8C H 0.258264 0.527086 0.902288 0.071 Uiso 1 1 calc R U . . .
C45 C 1.01866(15) 0.71637(13) 0.68061(12) 0.0470(4) Uani 1 1 d . . . . .
H45A H 1.059494 0.756119 0.680878 0.056 Uiso 1 1 calc R U . . .
H45B H 1.035490 0.699977 0.620038 0.056 Uiso 1 1 calc R U . . .
C11 C 0.78025(15) 0.11414(13) 0.78153(13) 0.0502(4) Uani 1 1 d . . . . .
H11A H 0.814752 0.148374 0.736176 0.075 Uiso 1 1 calc R U . . .
H11B H 0.813371 0.047751 0.761276 0.075 Uiso 1 1 calc R U . . .
H11C H 0.794833 0.121015 0.832483 0.075 Uiso 1 1 calc R U . . .
C41 C 0.19206(17) -0.11095(13) 0.75790(12) 0.0485(4) Uani 1 1 d . . . . .
H41A H 0.203055 -0.149061 0.804849 0.073 Uiso 1 1 calc R U . . .
H41B H 0.265244 -0.126817 0.709319 0.073 Uiso 1 1 calc R U . . .
H41C H 0.139089 -0.123351 0.739841 0.073 Uiso 1 1 calc R U . . .
C15 C 0.70078(18) 0.38356(15) 0.49708(14) 0.0578(5) Uani 1 1 d . . . . .
H15A H 0.730208 0.432445 0.491927 0.087 Uiso 1 1 calc R U . . .
H15B H 0.635802 0.406075 0.479702 0.087 Uiso 1 1 calc R U . . .
H15C H 0.760606 0.327615 0.459897 0.087 Uiso 1 1 calc R U . . .
C20 C 0.40815(17) 0.37985(13) 0.56610(14) 0.0521(5) Uani 1 1 d . . . . .
H20A H 0.440509 0.426862 0.545139 0.078 Uiso 1 1 calc R U . . .
H20B H 0.362775 0.393747 0.627918 0.078 Uiso 1 1 calc R U . . .
H20C H 0.359587 0.381079 0.536117 0.078 Uiso 1 1 calc R U . . .
C39 C 0.26108(17) -0.09396(12) 0.94479(12) 0.0456(4) Uani 1 1 d . . . . .
H39A H 0.343269 -0.126479 0.913448 0.068 Uiso 1 1 calc R U . . .
H39B H 0.221006 -0.120939 0.924106 0.068 Uiso 1 1 calc R U . . .
H39C H 0.242068 -0.101039 1.006261 0.068 Uiso 1 1 calc R U . . .
C17 C 0.81656(16) 0.13085(13) 0.49164(12) 0.0504(5) Uani 1 1 d . . . . .
H17A H 0.874952 0.067915 0.485945 0.076 Uiso 1 1 calc R U . . .
H17B H 0.849574 0.177243 0.486896 0.076 Uiso 1 1 calc R U . . .
H17C H 0.787871 0.136286 0.446031 0.076 Uiso 1 1 calc R U . . .
C35 C 0.48640(14) -0.03401(13) 0.76785(13) 0.0484(4) Uani 1 1 d . . . . .
H35A H 0.561564 -0.068943 0.723675 0.073 Uiso 1 1 calc R U . . .
H35B H 0.481180 -0.060901 0.822780 0.073 Uiso 1 1 calc R U . . .
H35C H 0.475221 0.031625 0.773695 0.073 Uiso 1 1 calc R U . . .
C48 C 1.03541(17) 0.48961(13) 0.77970(15) 0.0544(5) Uani 1 1 d . . . . .
H48A H 1.117970 0.454385 0.756366 0.082 Uiso 1 1 calc R U . . .
H48B H 0.997599 0.447290 0.782170 0.082 Uiso 1 1 calc R U . . .
H48C H 1.010820 0.517710 0.837618 0.082 Uiso 1 1 calc R U . . .
C29 C 0.03868(17) 0.35017(14) 0.97963(12) 0.0487(4) Uani 1 1 d . . . . .
H29A H 0.101218 0.358296 0.931477 0.073 Uiso 1 1 calc R U . . .
H29B H 0.053387 0.346848 1.032214 0.073 Uiso 1 1 calc R U . . .
H29C H -0.032701 0.403334 0.987033 0.073 Uiso 1 1 calc R U . . .
C33 C 0.21981(18) 0.24574(15) 0.59270(12) 0.0562(5) Uani 1 1 d . . . . .
H33A H 0.163318 0.298332 0.578237 0.084 Uiso 1 1 calc R U . . .
H33B H 0.284825 0.213160 0.539916 0.084 Uiso 1 1 calc R U . . .
H33C H 0.245579 0.269183 0.629702 0.084 Uiso 1 1 calc R U . . .
C9 C 0.39323(18) 0.57600(13) 0.75629(15) 0.0569(5) Uani 1 1 d . . . . .
H9A H 0.380098 0.611229 0.807587 0.085 Uiso 1 1 calc R U . . .
H9B H 0.336299 0.611988 0.732615 0.085 Uiso 1 1 calc R U . . .
H9C H 0.469425 0.564811 0.713282 0.085 Uiso 1 1 calc R U . . .
C30 C -0.05951(17) 0.23970(14) 1.03886(11) 0.0505(5) Uani 1 1 d . . . . .
H30A H -0.133534 0.291923 1.052816 0.076 Uiso 1 1 calc R U . . .
H30B H -0.037175 0.232401 1.088122 0.076 Uiso 1 1 calc R U . . .
H30C H -0.064847 0.182051 1.025388 0.076 Uiso 1 1 calc R U . . .
C44 C 0.85641(19) 0.84194(14) 0.67016(14) 0.0584(5) Uani 1 1 d . . . . .
H44A H 0.898784 0.882352 0.657668 0.088 Uiso 1 1 calc R U . . .
H44B H 0.775095 0.879664 0.700149 0.088 Uiso 1 1 calc R U . . .
H44C H 0.869095 0.811706 0.616301 0.088 Uiso 1 1 calc R U . . .
C21 C 0.56574(19) 0.25259(17) 0.45311(12) 0.0596(5) Uani 1 1 d . . . . .
H21A H 0.510710 0.255090 0.429057 0.089 Uiso 1 1 calc R U . . .
H21B H 0.622866 0.188496 0.444155 0.089 Uiso 1 1 calc R U . . .
H21C H 0.603176 0.294669 0.424489 0.089 Uiso 1 1 calc R U . . .
C43 C 0.87183(19) 0.81771(14) 0.80589(13) 0.0559(5) Uani 1 1 d . . . . .
H43A H 0.917494 0.855299 0.794656 0.084 Uiso 1 1 calc R U . . .
H43B H 0.891011 0.771232 0.845523 0.084 Uiso 1 1 calc R U . . .
H43C H 0.790927 0.858581 0.831541 0.084 Uiso 1 1 calc R U . . .
C47 C 1.04426(18) 0.51986(15) 0.63776(14) 0.0593(5) Uani 1 1 d . . . . .
H47A H 1.127162 0.486763 0.614885 0.089 Uiso 1 1 calc R U . . .
H47B H 1.022651 0.567941 0.600022 0.089 Uiso 1 1 calc R U . . .
H47C H 1.009194 0.475307 0.640755 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1264(2) 0.13963(17) 0.58293(15) 0.0723(7) Uani 1 1 d . . . . .
H32A H 0.088077 0.099426 0.615234 0.108 Uiso 1 1 calc R U . . .
H32B H 0.192145 0.103179 0.532102 0.108 Uiso 1 1 calc R U . . .
H32C H 0.073363 0.191786 0.565005 0.108 Uiso 1 1 calc R U . . .
Be2 Be 0.29504(16) 0.20169(13) 0.77983(13) 0.0306(4) Uani 1 1 d . . . . .
Be1 Be 0.40645(16) 0.24772(14) 0.75087(13) 0.0315(4) Uani 1 1 d . . . . .
C52 C 0.6221(5) 0.6571(6) 0.8523(5) 0.114(3) Uani 0.690(5) 1 d . . P A 1
H52A H 0.633405 0.590389 0.853312 0.136 Uiso 0.690(5) 1 calc R U P A 1
H52B H 0.545681 0.692001 0.896632 0.136 Uiso 0.690(5) 1 calc R U P A 1
C54 C 0.7501(3) 0.5779(3) 0.9209(3) 0.0730(12) Uani 0.690(5) 1 d . . P A 1
H54A H 0.806426 0.581579 0.940621 0.110 Uiso 0.690(5) 1 calc R U P A 1
H54B H 0.786635 0.525033 0.877156 0.110 Uiso 0.690(5) 1 calc R U P A 1
H54C H 0.688724 0.568936 0.969528 0.110 Uiso 0.690(5) 1 calc R U P A 1
C53 C 0.6569(5) 0.7420(4) 0.9430(4) 0.099(2) Uani 0.690(5) 1 d . . P A 1
H53A H 0.599186 0.734090 0.995462 0.149 Uiso 0.690(5) 1 calc R U P A 1
H53B H 0.621882 0.799129 0.918603 0.149 Uiso 0.690(5) 1 calc R U P A 1
H53C H 0.717300 0.746953 0.956737 0.149 Uiso 0.690(5) 1 calc R U P A 1
C50 C 0.7104(4) 0.7108(3) 0.6357(3) 0.0772(12) Uani 0.690(5) 1 d . . P A 1
H50A H 0.781933 0.687630 0.585127 0.116 Uiso 0.690(5) 1 calc R U P A 1
H50B H 0.693357 0.774841 0.654468 0.116 Uiso 0.690(5) 1 calc R U P A 1
H50C H 0.648775 0.710093 0.620991 0.116 Uiso 0.690(5) 1 calc R U P A 1
Li1 Li 0.8334(2) 0.66006(19) 0.75969(18) 0.0385(6) Uani 1 1 d . . . . .
C49 C 0.7577(3) 0.5543(2) 0.6709(3) 0.0747(13) Uani 0.690(5) 1 d . . P A 1
H49A H 0.777231 0.509548 0.711636 0.112 Uiso 0.690(5) 1 calc R U P A 1
H49B H 0.824495 0.540793 0.617046 0.112 Uiso 0.690(5) 1 calc R U P A 1
H49C H 0.695905 0.548903 0.659612 0.112 Uiso 0.690(5) 1 calc R U P A 1
C51 C 0.6152(3) 0.6821(3) 0.7783(2) 0.0753(13) Uani 0.690(5) 1 d . . P A 1
H51A H 0.580916 0.751234 0.781230 0.090 Uiso 0.690(5) 1 calc R U P A 1
H51B H 0.563530 0.658482 0.768473 0.090 Uiso 0.690(5) 1 calc R U P A 1
C51A C 0.6633(7) 0.6024(6) 0.7689(5) 0.063(2) Uiso 0.310(5) 1 d . . P A 2
H51C H 0.596353 0.611499 0.755818 0.076 Uiso 0.310(5) 1 calc R U P A 2
H51D H 0.704477 0.534145 0.767913 0.076 Uiso 0.310(5) 1 calc R U P A 2
C49A C 0.7928(8) 0.5732(6) 0.6166(6) 0.072(2) Uiso 0.310(5) 1 d . . P A 2
H49D H 0.732081 0.565600 0.605394 0.108 Uiso 0.310(5) 1 calc R U P A 2
H49E H 0.843526 0.512377 0.625981 0.108 Uiso 0.310(5) 1 calc R U P A 2
H49F H 0.836223 0.598032 0.567150 0.108 Uiso 0.310(5) 1 calc R U P A 2
C50A C 0.6665(7) 0.7287(6) 0.6825(6) 0.059(2) Uiso 0.310(5) 1 d . . P A 2
H50D H 0.705655 0.752394 0.629978 0.088 Uiso 0.310(5) 1 calc R U P A 2
H50E H 0.641458 0.772009 0.732101 0.088 Uiso 0.310(5) 1 calc R U P A 2
H50F H 0.600247 0.723150 0.678674 0.088 Uiso 0.310(5) 1 calc R U P A 2
C54A C 0.7301(9) 0.6139(7) 0.9495(6) 0.061(2) Uiso 0.310(5) 1 d . . P A 2
H54D H 0.655510 0.630001 0.996496 0.091 Uiso 0.310(5) 1 calc R U P A 2
H54E H 0.778698 0.632351 0.968129 0.091 Uiso 0.310(5) 1 calc R U P A 2
H54F H 0.765407 0.546330 0.933770 0.091 Uiso 0.310(5) 1 calc R U P A 2
C53A C 0.6418(11) 0.7698(8) 0.9202(8) 0.063(3) Uiso 0.310(5) 1 d . . P A 2
H53D H 0.620687 0.813599 0.879269 0.095 Uiso 0.310(5) 1 calc R U P A 2
H53E H 0.686998 0.788305 0.942677 0.095 Uiso 0.310(5) 1 calc R U P A 2
H53F H 0.572823 0.770816 0.967643 0.095 Uiso 0.310(5) 1 calc R U P A 2
N6A N 0.7158(15) 0.6654(15) 0.8722(11) 0.062(6) Uiso 0.310(5) 1 d . . P A 2
N5A N 0.7434(12) 0.6376(11) 0.6924(10) 0.046(3) Uiso 0.310(5) 1 d . . P A 2
C52A C 0.6178(9) 0.6445(6) 0.8627(7) 0.0378(19) Uiso 0.310(5) 1 d . . P A 2
H52C H 0.597915 0.599631 0.903715 0.045 Uiso 0.310(5) 1 calc R U P A 2
H52D H 0.548965 0.702921 0.874475 0.045 Uiso 0.310(5) 1 calc R U P A 2
H1A H 0.4029(16) 0.1746(14) 0.7096(12) 0.050 Uiso 1 1 d . . . . .
H1B H 0.2817(16) 0.2958(14) 0.7622(12) 0.050 Uiso 1 1 d . . . . .
H1C H 0.3616(16) 0.2096(14) 0.8299(12) 0.050 Uiso 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
Si1 N1 1.7278(14) . ?
Si1 C19 1.8997(17) . ?
Si1 C13 1.9070(17) . ?
Si1 C16 1.9112(18) . ?
Si2 N2 1.7303(13) . ?
Si2 C37 1.9053(17) . ?
Si2 C34 1.906(2) . ?
Si2 C40 1.9137(17) . ?
N1 C1 1.4297(19) . ?
N1 Be1 1.607(2) . ?
N2 C22 1.4343(19) . ?
N2 Be2 1.607(2) . ?
N3 C43 1.468(2) . ?
N3 C45 1.468(2) . ?
N3 C44 1.475(2) . ?
N3 Li1 2.155(3) . ?
N4 C47 1.465(3) . ?
N4 C48 1.475(2) . ?
N4 C46 1.481(2) . ?
N4 Li1 2.124(3) . ?
C1 C6 1.420(2) . ?
C1 C2 1.421(2) . ?
N6 C53 1.391(8) . ?
N6 C52 1.460(10) . ?
N6 C54 1.474(8) . ?
N6 Li1 2.164(7) . ?
C2 C3 1.391(2) . ?
C2 C7 1.522(2) . ?
C22 C23 1.414(2) . ?
C22 C27 1.415(2) . ?
C6 C5 1.395(2) . ?
C6 C10 1.522(2) . ?
N5 C51 1.423(7) . ?
N5 C49 1.455(7) . ?
N5 C50 1.506(7) . ?
N5 Li1 2.126(7) . ?
C23 C24 1.396(2) . ?
C23 C28 1.518(2) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C13 C15 1.522(3) . ?
C13 C14 1.537(3) . ?
C13 H13 1.0000 . ?
C37 C39 1.538(2) . ?
C37 C38 1.544(2) . ?
C37 H37 1.0000 . ?
C5 C4 1.385(2) . ?
C5 H5 0.9500 . ?
C10 C12 1.531(2) . ?
C10 C11 1.535(2) . ?
C10 H10 1.0000 . ?
C27 C26 1.397(2) . ?
C27 C31 1.516(2) . ?
C16 C17 1.539(2) . ?
C16 C18 1.541(2) . ?
C16 H16 1.0000 . ?
C4 H4 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C19 C21 1.527(3) . ?
C19 C20 1.527(2) . ?
C19 H19 1.0000 . ?
C26 H26 0.9500 . ?
C40 C42 1.535(2) . ?
C40 C41 1.543(2) . ?
C40 H40 1.0000 . ?
C34 C36 1.535(3) . ?
C34 C35 1.536(3) . ?
C34 H34 1.0000 . ?
C7 C8 1.526(2) . ?
C7 C9 1.530(2) . ?
C7 H7 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C28 C30 1.530(2) . ?
C28 C29 1.531(2) . ?
C28 H28 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C46 C45 1.514(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C31 C33 1.530(3) . ?
C31 C32 1.531(3) . ?
C31 H31 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Be2 Be1 1.836(3) . ?
Be2 H1A 1.430(19) . ?
Be2 H1B 1.43(2) . ?
Be2 H1C 1.512(19) . ?
Be1 H1A 1.41(2) . ?
Be1 H1B 1.529(19) . ?
Be1 H1C 1.437(19) . ?
C52 C51 1.313(8) . ?
C52 Li1 2.757(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Li1 N6A 1.957(16) . ?
Li1 N5A 2.111(17) . ?
Li1 C51A 2.780(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A C52A 1.553(12) . ?
C51A N5A 1.575(17) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C49A N5A 1.451(17) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A N5A 1.449(17) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C54A N6A 1.52(2) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C53A N6A 1.62(2) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
N6A C52A 1.58(2) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?

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
N1 Si1 C19 106.20(7) . . ?
N1 Si1 C13 109.28(8) . . ?
C19 Si1 C13 113.01(8) . . ?
N1 Si1 C16 112.09(8) . . ?
C19 Si1 C16 108.85(8) . . ?
C13 Si1 C16 107.49(8) . . ?
N2 Si2 C37 112.14(7) . . ?
N2 Si2 C34 112.23(7) . . ?
C37 Si2 C34 107.71(8) . . ?
N2 Si2 C40 109.34(7) . . ?
C37 Si2 C40 107.29(8) . . ?
C34 Si2 C40 107.92(8) . . ?
C1 N1 Be1 116.54(12) . . ?
C1 N1 Si1 122.45(10) . . ?
Be1 N1 Si1 120.84(11) . . ?
C22 N2 Be2 115.55(12) . . ?
C22 N2 Si2 121.62(10) . . ?
Be2 N2 Si2 122.80(10) . . ?
C43 N3 C45 110.36(16) . . ?
C43 N3 C44 107.76(15) . . ?
C45 N3 C44 108.82(15) . . ?
C43 N3 Li1 106.19(14) . . ?
C45 N3 Li1 101.90(13) . . ?
C44 N3 Li1 121.50(14) . . ?
C47 N4 C48 108.07(16) . . ?
C47 N4 C46 110.45(15) . . ?
C48 N4 C46 108.56(14) . . ?
C47 N4 Li1 108.47(14) . . ?
C48 N4 Li1 119.67(14) . . ?
C46 N4 Li1 101.35(13) . . ?
C6 C1 C2 118.33(14) . . ?
C6 C1 N1 121.13(13) . . ?
C2 C1 N1 120.52(13) . . ?
C53 N6 C52 113.8(6) . . ?
C53 N6 C54 110.5(6) . . ?
C52 N6 C54 108.5(6) . . ?
C53 N6 Li1 119.4(4) . . ?
C52 N6 Li1 97.2(4) . . ?
C54 N6 Li1 106.3(4) . . ?
C3 C2 C1 119.74(14) . . ?
C3 C2 C7 119.16(14) . . ?
C1 C2 C7 120.88(14) . . ?
C23 C22 C27 118.52(14) . . ?
C23 C22 N2 120.75(14) . . ?
C27 C22 N2 120.71(14) . . ?
C5 C6 C1 119.63(14) . . ?
C5 C6 C10 119.08(14) . . ?
C1 C6 C10 121.30(14) . . ?
C51 N5 C49 114.8(5) . . ?
C51 N5 C50 108.1(5) . . ?
C49 N5 C50 105.7(5) . . ?
C51 N5 Li1 102.2(4) . . ?
C49 N5 Li1 112.4(4) . . ?
C50 N5 Li1 113.8(4) . . ?
C24 C23 C22 119.57(15) . . ?
C24 C23 C28 119.29(15) . . ?
C22 C23 C28 121.13(14) . . ?
C25 C24 C23 121.60(16) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C4 C3 C2 121.61(15) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C15 C13 C14 110.66(15) . . ?
C15 C13 Si1 114.69(14) . . ?
C14 C13 Si1 112.31(12) . . ?
C15 C13 H13 106.2 . . ?
C14 C13 H13 106.2 . . ?
Si1 C13 H13 106.2 . . ?
C39 C37 C38 109.68(13) . . ?
C39 C37 Si2 113.74(12) . . ?
C38 C37 Si2 115.79(12) . . ?
C39 C37 H37 105.6 . . ?
C38 C37 H37 105.6 . . ?
Si2 C37 H37 105.6 . . ?
C4 C5 C6 121.64(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C6 C10 C12 111.38(14) . . ?
C6 C10 C11 111.81(15) . . ?
C12 C10 C11 110.40(15) . . ?
C6 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C26 C27 C22 119.47(15) . . ?
C26 C27 C31 119.35(15) . . ?
C22 C27 C31 121.16(14) . . ?
C17 C16 C18 109.61(14) . . ?
C17 C16 Si1 118.60(12) . . ?
C18 C16 Si1 111.50(11) . . ?
C17 C16 H16 105.3 . . ?
C18 C16 H16 105.3 . . ?
Si1 C16 H16 105.3 . . ?
C5 C4 C3 118.92(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C26 C25 C24 119.06(15) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C21 C19 C20 111.03(16) . . ?
C21 C19 Si1 116.68(13) . . ?
C20 C19 Si1 113.16(12) . . ?
C21 C19 H19 104.9 . . ?
C20 C19 H19 104.9 . . ?
Si1 C19 H19 104.9 . . ?
C25 C26 C27 121.68(16) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C42 C40 C41 109.15(14) . . ?
C42 C40 Si2 113.42(12) . . ?
C41 C40 Si2 115.81(12) . . ?
C42 C40 H40 105.9 . . ?
C41 C40 H40 105.9 . . ?
Si2 C40 H40 105.9 . . ?
C36 C34 C35 110.16(15) . . ?
C36 C34 Si2 113.57(12) . . ?
C35 C34 Si2 115.23(12) . . ?
C36 C34 H34 105.7 . . ?
C35 C34 H34 105.7 . . ?
Si2 C34 H34 105.7 . . ?
C2 C7 C8 108.78(14) . . ?
C2 C7 C9 114.50(15) . . ?
C8 C7 C9 110.04(15) . . ?
C2 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C28 C30 113.27(15) . . ?
C23 C28 C29 110.38(14) . . ?
C30 C28 C29 110.80(15) . . ?
C23 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C46 C45 112.47(15) . . ?
N4 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
N4 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C27 C31 C33 110.28(15) . . ?
C27 C31 C32 113.64(17) . . ?
C33 C31 C32 110.41(17) . . ?
C27 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C45 C46 112.59(15) . . ?
N3 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
N3 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 Be2 Be1 174.64(15) . . ?
N2 Be2 H1A 125.8(8) . . ?
Be1 Be2 H1A 49.1(8) . . ?
N2 Be2 H1B 129.9(8) . . ?
Be1 Be2 H1B 54.1(8) . . ?
H1A Be2 H1B 86.1(11) . . ?
N2 Be2 H1C 131.2(8) . . ?
Be1 Be2 H1C 49.7(7) . . ?
H1A Be2 H1C 83.0(11) . . ?
H1B Be2 H1C 84.7(11) . . ?
N1 Be1 Be2 175.81(15) . . ?
N1 Be1 H1A 125.6(8) . . ?
Be2 Be1 H1A 50.2(8) . . ?
N1 Be1 H1B 132.4(8) . . ?
Be2 Be1 H1B 49.2(7) . . ?
H1A Be1 H1B 83.2(11) . . ?
N1 Be1 H1C 129.2(8) . . ?
Be2 Be1 H1C 53.4(8) . . ?
H1A Be1 H1C 86.6(11) . . ?
H1B Be1 H1C 83.8(10) . . ?
C51 C52 N6 125.5(5) . . ?
C51 C52 Li1 78.0(3) . . ?
N6 C52 Li1 51.1(3) . . ?
C51 C52 H52A 105.9 . . ?
N6 C52 H52A 105.9 . . ?
Li1 C52 H52A 106.1 . . ?
C51 C52 H52B 105.9 . . ?
N6 C52 H52B 105.9 . . ?
Li1 C52 H52B 144.7 . . ?
H52A C52 H52B 106.3 . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6A Li1 N5A 93.4(7) . . ?
N6A Li1 N4 122.3(6) . . ?
N5A Li1 N4 115.8(4) . . ?
N4 Li1 N5 123.4(2) . . ?
N6A Li1 N3 121.7(6) . . ?
N5A Li1 N3 118.7(5) . . ?
N4 Li1 N3 87.63(12) . . ?
N5 Li1 N3 119.6(2) . . ?
N4 Li1 N6 122.4(2) . . ?
N5 Li1 N6 86.0(3) . . ?
N3 Li1 N6 122.1(2) . . ?
N4 Li1 C52 136.3(2) . . ?
N5 Li1 C52 54.3(3) . . ?
N3 Li1 C52 134.0(2) . . ?
N6 Li1 C52 31.7(3) . . ?
N6A Li1 C51A 61.3(6) . . ?
N5A Li1 C51A 34.2(5) . . ?
N4 Li1 C51A 121.6(2) . . ?
N3 Li1 C51A 145.0(2) . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 N5 114.1(5) . . ?
C52 C51 H51A 108.7 . . ?
N5 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
N5 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C52A C51A N5A 121.0(9) . . ?
C52A C51A Li1 79.2(5) . . ?
N5A C51A Li1 49.0(7) . . ?
C52A C51A H51C 107.1 . . ?
N5A C51A H51C 107.1 . . ?
Li1 C51A H51C 149.8 . . ?
C52A C51A H51D 107.1 . . ?
N5A C51A H51D 107.1 . . ?
Li1 C51A H51D 99.0 . . ?
H51C C51A H51D 106.8 . . ?
N5A C49A H49D 109.5 . . ?
N5A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
N5A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
N5A C50A H50D 109.5 . . ?
N5A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
N5A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N6A C54A H54D 109.5 . . ?
N6A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
N6A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
N6A C53A H53D 109.5 . . ?
N6A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
N6A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C54A N6A C52A 102.8(12) . . ?
C54A N6A C53A 98.0(12) . . ?
C52A N6A C53A 99.0(12) . . ?
C54A N6A Li1 128.3(12) . . ?
C52A N6A Li1 110.9(11) . . ?
C53A N6A Li1 113.5(11) . . ?
C50A N5A C49A 111.9(12) . . ?
C50A N5A C51A 103.1(10) . . ?
C49A N5A C51A 108.9(12) . . ?
C50A N5A Li1 107.3(10) . . ?
C49A N5A Li1 125.7(9) . . ?
C51A N5A Li1 96.8(8) . . ?
C51A C52A N6A 106.9(9) . . ?
C51A C52A H52C 110.3 . . ?
N6A C52A H52C 110.3 . . ?
C51A C52A H52D 110.3 . . ?
N6A C52A H52D 110.3 . . ?
H52C C52A H52D 108.6 . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2303229'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H95 Be2 K N4 Si2'
_chemical_formula_sum            'C48 H95 Be2 K N4 Si2'
_chemical_formula_weight         841.57

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.540(5)
_cell_length_b                   10.950(2)
_cell_length_c                   19.230(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5588.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            52410
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             10054
_reflns_number_gt                5594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_fraction_full    0.832

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.24(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10054
_refine_ls_number_parameters     547
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.64896(4) 0.83915(10) 0.62593(6) 0.0475(3) Uani 1 1 d . . . . .
Si1 Si 0.80513(5) 0.51556(13) 0.53174(7) 0.0452(4) Uani 1 1 d . . . . .
Si2 Si 0.56185(6) 0.64300(13) 0.38038(7) 0.0470(4) Uani 1 1 d . . . . .
N1 N 0.75278(13) 0.5997(3) 0.55644(18) 0.0357(9) Uani 1 1 d . . . . .
N2 N 0.58547(14) 0.5387(4) 0.43977(17) 0.0388(9) Uani 1 1 d . . . . .
N3 N 0.56172(16) 0.8793(4) 0.7068(2) 0.0510(11) Uani 1 1 d . . . . .
N4 N 0.62091(16) 1.0884(4) 0.6408(2) 0.0523(11) Uani 1 1 d . . . . .
C1 C 0.75407(16) 0.6937(4) 0.6081(2) 0.0381(12) Uani 1 1 d . . . . .
C6 C 0.74086(17) 0.6668(5) 0.6782(2) 0.0441(12) Uani 1 1 d . . . . .
C28 C 0.61879(19) 0.3223(5) 0.3598(2) 0.0487(13) Uani 1 1 d . . . . .
H28 H 0.629589 0.409265 0.354455 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5074(2) 0.2032(5) 0.4634(3) 0.0615(16) Uani 1 1 d . . . . .
H25 H 0.488427 0.129936 0.466924 0.074 Uiso 1 1 calc R U . . .
C2 C 0.76579(17) 0.8159(4) 0.5901(3) 0.0466(13) Uani 1 1 d . . . . .
C24 C 0.5462(2) 0.2122(5) 0.4152(3) 0.0545(14) Uani 1 1 d . . . . .
H24 H 0.554123 0.144333 0.386463 0.065 Uiso 1 1 calc R U . . .
C23 C 0.57359(18) 0.3208(5) 0.4086(2) 0.0430(12) Uani 1 1 d . . . . .
C26 C 0.4967(2) 0.3005(5) 0.5060(3) 0.0569(15) Uani 1 1 d . . . . .
H26 H 0.470782 0.292712 0.539806 0.068 Uiso 1 1 calc R U . . .
C31 C 0.51220(18) 0.5104(5) 0.5526(2) 0.0495(13) Uani 1 1 d . . . . .
H31 H 0.525722 0.588285 0.532884 0.059 Uiso 1 1 calc R U . . .
C7 C 0.7749(2) 0.8536(5) 0.5154(3) 0.0565(14) Uani 1 1 d . . . . .
H7 H 0.782455 0.777272 0.488824 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6630(2) 0.2522(5) 0.3916(3) 0.0601(16) Uani 1 1 d . . . . .
H30A H 0.669802 0.283451 0.438464 0.090 Uiso 1 1 calc R U . . .
H30B H 0.693017 0.263071 0.362540 0.090 Uiso 1 1 calc R U . . .
H30C H 0.654611 0.165176 0.394301 0.090 Uiso 1 1 calc R U . . .
C22 C 0.56041(17) 0.4228(5) 0.4492(2) 0.0396(12) Uani 1 1 d . . . . .
C10 C 0.7255(2) 0.5409(5) 0.7019(3) 0.0564(15) Uani 1 1 d . . . . .
H10 H 0.730039 0.484533 0.661468 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5421(2) 0.4837(5) 0.6196(3) 0.0639(15) Uani 1 1 d . . . . .
H32A H 0.530573 0.406386 0.639724 0.096 Uiso 1 1 calc R U . . .
H32B H 0.536605 0.549891 0.653106 0.096 Uiso 1 1 calc R U . . .
H32C H 0.578060 0.478024 0.608635 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7415(2) 0.7609(6) 0.7277(3) 0.0585(16) Uani 1 1 d . . . . .
H5 H 0.732645 0.742870 0.774515 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4567(2) 0.5319(6) 0.5692(3) 0.0756(18) Uani 1 1 d . . . . .
H33A H 0.438038 0.544961 0.525815 0.113 Uiso 1 1 calc R U . . .
H33B H 0.453370 0.604047 0.598931 0.113 Uiso 1 1 calc R U . . .
H33C H 0.443034 0.460396 0.593338 0.113 Uiso 1 1 calc R U . . .
C3 C 0.76646(19) 0.9058(5) 0.6424(3) 0.0588(15) Uani 1 1 d . . . . .
H3 H 0.775360 0.987261 0.630568 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7545(2) 0.8785(6) 0.7102(4) 0.0686(18) Uani 1 1 d . . . . .
H4 H 0.755273 0.940463 0.744795 0.082 Uiso 1 1 calc R U . . .
C34 C 0.49044(19) 0.6327(5) 0.3785(3) 0.0586(14) Uani 1 1 d . . . . .
H34 H 0.479978 0.621148 0.427974 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5862(2) 0.6174(6) 0.2894(3) 0.0661(17) Uani 1 1 d . . . . .
H37 H 0.578405 0.530153 0.278302 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5627(3) 0.8042(6) 0.7695(3) 0.0765(18) Uani 1 1 d . . . . .
H43A H 0.531896 0.818035 0.796412 0.115 Uiso 1 1 calc R U . . .
H43B H 0.592091 0.826256 0.797749 0.115 Uiso 1 1 calc R U . . .
H43C H 0.564892 0.717816 0.756473 0.115 Uiso 1 1 calc R U . . .
C9 C 0.7278(2) 0.9091(6) 0.4833(3) 0.0729(18) Uani 1 1 d . . . . .
H9A H 0.700417 0.849036 0.484232 0.109 Uiso 1 1 calc R U . . .
H9B H 0.734746 0.932677 0.435114 0.109 Uiso 1 1 calc R U . . .
H9C H 0.717778 0.981492 0.509978 0.109 Uiso 1 1 calc R U . . .
C35 C 0.4693(2) 0.5216(5) 0.3392(3) 0.0718(17) Uani 1 1 d . . . . .
H35A H 0.432385 0.524265 0.339962 0.108 Uiso 1 1 calc R U . . .
H35B H 0.480939 0.446381 0.361604 0.108 Uiso 1 1 calc R U . . .
H35C H 0.481073 0.523374 0.290869 0.108 Uiso 1 1 calc R U . . .
C15 C 0.87713(19) 0.6179(6) 0.6241(3) 0.0736(18) Uani 1 1 d . . . . .
H15A H 0.888002 0.538510 0.642254 0.110 Uiso 1 1 calc R U . . .
H15B H 0.847588 0.646089 0.650136 0.110 Uiso 1 1 calc R U . . .
H15C H 0.904536 0.677201 0.629289 0.110 Uiso 1 1 calc R U . . .
C13 C 0.86374(19) 0.6054(6) 0.5484(3) 0.0668(17) Uani 1 1 d . . . . .
H13 H 0.856238 0.690157 0.531945 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8079(2) 0.3673(5) 0.5834(4) 0.0776(18) Uani 1 1 d . . . . .
H16 H 0.805620 0.391224 0.633473 0.093 Uiso 1 1 calc R U . . .
C45 C 0.5580(2) 1.0085(5) 0.7258(3) 0.0698(17) Uani 1 1 d . . . . .
H45A H 0.581769 1.025000 0.764268 0.084 Uiso 1 1 calc R U . . .
H45B H 0.523527 1.024578 0.743283 0.084 Uiso 1 1 calc R U . . .
C27 C 0.52306(18) 0.4114(5) 0.5006(2) 0.0443(12) Uani 1 1 d . . . . .
C17 C 0.7621(2) 0.2842(5) 0.5692(4) 0.086(2) Uani 1 1 d . . . . .
H17A H 0.762517 0.257721 0.520552 0.129 Uiso 1 1 calc R U . . .
H17B H 0.730959 0.329723 0.578411 0.129 Uiso 1 1 calc R U . . .
H17C H 0.763569 0.212612 0.599696 0.129 Uiso 1 1 calc R U . . .
C46 C 0.5689(2) 1.0958(5) 0.6675(3) 0.0719(18) Uani 1 1 d . . . . .
H46A H 0.545253 1.079131 0.628770 0.086 Uiso 1 1 calc R U . . .
H46B H 0.562522 1.180036 0.683901 0.086 Uiso 1 1 calc R U . . .
C42 C 0.5632(3) 0.8321(5) 0.4822(3) 0.081(2) Uani 1 1 d . . . . .
H42A H 0.580256 0.904760 0.500402 0.122 Uiso 1 1 calc R U . . .
H42B H 0.567291 0.764357 0.515023 0.122 Uiso 1 1 calc R U . . .
H42C H 0.527215 0.849703 0.476232 0.122 Uiso 1 1 calc R U . . .
C20 C 0.7974(3) 0.5947(7) 0.3888(3) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.831108 0.630722 0.392040 0.130 Uiso 1 1 calc R U . . .
H20B H 0.772253 0.654450 0.404084 0.130 Uiso 1 1 calc R U . . .
H20C H 0.790605 0.571339 0.340488 0.130 Uiso 1 1 calc R U . . .
C40 C 0.5863(3) 0.7969(5) 0.4115(3) 0.0762(19) Uani 1 1 d . . . . .
H40 H 0.621944 0.777575 0.424335 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6070(2) 0.2733(6) 0.2870(3) 0.0745(19) Uani 1 1 d . . . . .
H29A H 0.600878 0.185194 0.289472 0.112 Uiso 1 1 calc R U . . .
H29B H 0.635604 0.289280 0.256067 0.112 Uiso 1 1 calc R U . . .
H29C H 0.576908 0.314269 0.268753 0.112 Uiso 1 1 calc R U . . .
C47 C 0.6248(2) 1.1588(5) 0.5767(3) 0.0672(16) Uani 1 1 d . . . . .
H47A H 0.618928 1.245336 0.586806 0.101 Uiso 1 1 calc R U . . .
H47B H 0.599475 1.129846 0.543445 0.101 Uiso 1 1 calc R U . . .
H47C H 0.658493 1.148418 0.556833 0.101 Uiso 1 1 calc R U . . .
C48 C 0.6564(3) 1.1358(6) 0.6907(3) 0.093(2) Uani 1 1 d . . . . .
H48A H 0.647118 1.219738 0.702866 0.139 Uiso 1 1 calc R U . . .
H48B H 0.690281 1.134900 0.670567 0.139 Uiso 1 1 calc R U . . .
H48C H 0.655808 1.084885 0.732622 0.139 Uiso 1 1 calc R U . . .
C8 C 0.8199(2) 0.9390(6) 0.5054(4) 0.096(2) Uani 1 1 d . . . . .
H8A H 0.811152 1.020946 0.521849 0.144 Uiso 1 1 calc R U . . .
H8B H 0.828721 0.942586 0.455919 0.144 Uiso 1 1 calc R U . . .
H8C H 0.848781 0.908120 0.531906 0.144 Uiso 1 1 calc R U . . .
Be2 Be 0.6375(2) 0.5559(6) 0.4787(3) 0.0395(15) Uani 1 1 d . . . . .
C11 C 0.6698(2) 0.5369(6) 0.7221(3) 0.0736(18) Uani 1 1 d . . . . .
H11A H 0.660702 0.453664 0.735913 0.110 Uiso 1 1 calc R U . . .
H11B H 0.649209 0.561730 0.682178 0.110 Uiso 1 1 calc R U . . .
H11C H 0.663780 0.592833 0.760966 0.110 Uiso 1 1 calc R U . . .
C19 C 0.7946(2) 0.4814(7) 0.4353(3) 0.083(2) Uani 1 1 d . . . . .
H19 H 0.758981 0.452311 0.431806 0.100 Uiso 1 1 calc R U . . .
C12 C 0.7586(2) 0.4920(6) 0.7615(3) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.755242 0.545508 0.802034 0.127 Uiso 1 1 calc R U . . .
H12B H 0.793834 0.490001 0.746449 0.127 Uiso 1 1 calc R U . . .
H12C H 0.747641 0.409269 0.773797 0.127 Uiso 1 1 calc R U . . .
C39 C 0.6436(2) 0.6293(6) 0.2825(3) 0.0764(19) Uani 1 1 d . . . . .
H39A H 0.654179 0.599796 0.236672 0.115 Uiso 1 1 calc R U . . .
H39B H 0.659997 0.580567 0.318778 0.115 Uiso 1 1 calc R U . . .
H39C H 0.653288 0.715186 0.287730 0.115 Uiso 1 1 calc R U . . .
C14 C 0.9112(2) 0.5652(8) 0.5081(4) 0.105(3) Uani 1 1 d . . . . .
H14A H 0.938140 0.625224 0.515247 0.158 Uiso 1 1 calc R U . . .
H14B H 0.903392 0.559568 0.458430 0.158 Uiso 1 1 calc R U . . .
H14C H 0.922353 0.485246 0.525137 0.158 Uiso 1 1 calc R U . . .
C44 C 0.5181(2) 0.8448(7) 0.6648(4) 0.090(2) Uani 1 1 d . . . . .
H44A H 0.521154 0.759079 0.650753 0.136 Uiso 1 1 calc R U . . .
H44B H 0.516519 0.896572 0.623274 0.136 Uiso 1 1 calc R U . . .
H44C H 0.487243 0.855572 0.692180 0.136 Uiso 1 1 calc R U . . .
C18 C 0.8575(3) 0.2918(7) 0.5762(4) 0.107(3) Uani 1 1 d . . . . .
H18A H 0.855372 0.218583 0.605376 0.160 Uiso 1 1 calc R U . . .
H18B H 0.886188 0.341730 0.591247 0.160 Uiso 1 1 calc R U . . .
H18C H 0.862199 0.267739 0.527572 0.160 Uiso 1 1 calc R U . . .
C36 C 0.4627(3) 0.7489(6) 0.3537(4) 0.101(3) Uani 1 1 d . . . . .
H36A H 0.470936 0.764424 0.304796 0.151 Uiso 1 1 calc R U . . .
H36B H 0.473431 0.818672 0.381994 0.151 Uiso 1 1 calc R U . . .
H36C H 0.426308 0.737283 0.358584 0.151 Uiso 1 1 calc R U . . .
Be1 Be 0.6985(2) 0.5791(6) 0.5226(3) 0.0384(14) Uani 1 1 d . . . . .
C38 C 0.5608(3) 0.6933(7) 0.2310(3) 0.105(3) Uani 1 1 d . . . . .
H38A H 0.563717 0.780424 0.241926 0.157 Uiso 1 1 calc R U . . .
H38B H 0.525179 0.670867 0.227608 0.157 Uiso 1 1 calc R U . . .
H38C H 0.577601 0.676547 0.186611 0.157 Uiso 1 1 calc R U . . .
C41 C 0.5924(3) 0.8967(6) 0.3633(4) 0.120(3) Uani 1 1 d . . . . .
H41A H 0.559269 0.931202 0.352101 0.181 Uiso 1 1 calc R U . . .
H41B H 0.608341 0.866741 0.320614 0.181 Uiso 1 1 calc R U . . .
H41C H 0.613588 0.959896 0.384329 0.181 Uiso 1 1 calc R U . . .
C21 C 0.8274(3) 0.3739(9) 0.4077(4) 0.154(5) Uani 1 1 d . . . . .
H21A H 0.819684 0.359658 0.358496 0.232 Uiso 1 1 calc R U . . .
H21B H 0.819899 0.299926 0.434448 0.232 Uiso 1 1 calc R U . . .
H21C H 0.863109 0.394458 0.412727 0.232 Uiso 1 1 calc R U . . .
H1A H 0.6526(16) 0.651(4) 0.534(2) 0.050 Uiso 1 1 d . . . . .
H1B H 0.6644(15) 0.464(4) 0.520(2) 0.050 Uiso 1 1 d . . . . .
H1C H 0.6839(16) 0.604(4) 0.452(2) 0.050 Uiso 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
K1 N3 2.824(4) . ?
K1 N4 2.843(4) . ?
K1 C2 3.186(5) . ?
K1 C3 3.218(5) . ?
K1 C1 3.231(4) . ?
K1 C6 3.243(5) . ?
K1 C5 3.255(5) . ?
K1 C4 3.265(5) . ?
K1 Be1 3.713(6) . ?
Si1 N1 1.734(4) . ?
Si1 C13 1.868(6) . ?
Si1 C16 1.905(6) . ?
Si1 C19 1.913(6) . ?
Si2 N2 1.733(4) . ?
Si2 C37 1.887(5) . ?
Si2 C34 1.899(5) . ?
Si2 C40 1.902(6) . ?
N1 C1 1.430(5) . ?
N1 Be1 1.598(7) . ?
N2 C22 1.444(6) . ?
N2 Be2 1.582(7) . ?
N3 C43 1.461(7) . ?
N3 C44 1.462(7) . ?
N3 C45 1.464(6) . ?
N4 C48 1.441(7) . ?
N4 C47 1.457(6) . ?
N4 C46 1.475(7) . ?
C1 C2 1.417(6) . ?
C1 C6 1.423(6) . ?
C6 C5 1.403(7) . ?
C6 C10 1.509(7) . ?
C28 C23 1.524(7) . ?
C28 C29 1.531(7) . ?
C28 C30 1.531(7) . ?
C25 C26 1.375(7) . ?
C25 C24 1.388(7) . ?
C2 C3 1.407(7) . ?
C2 C7 1.514(7) . ?
C24 C23 1.400(7) . ?
C23 C22 1.406(7) . ?
C26 C27 1.406(7) . ?
C31 C27 1.502(7) . ?
C31 C33 1.525(7) . ?
C31 C32 1.541(7) . ?
C7 C9 1.523(7) . ?
C7 C8 1.529(7) . ?
C22 C27 1.406(6) . ?
C10 C11 1.529(7) . ?
C10 C12 1.538(7) . ?
C5 C4 1.375(8) . ?
C3 C4 1.376(8) . ?
C34 C35 1.539(7) . ?
C34 C36 1.544(7) . ?
C37 C39 1.535(8) . ?
C37 C38 1.550(8) . ?
C15 C13 1.505(8) . ?
C13 C14 1.544(8) . ?
C16 C17 1.544(8) . ?
C16 C18 1.560(7) . ?
C45 C46 1.501(7) . ?
C42 C40 1.541(8) . ?
C20 C19 1.531(9) . ?
C40 C41 1.443(8) . ?
Be2 Be1 1.842(9) . ?
C19 C21 1.556(9) . ?

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
N3 K1 N4 65.19(12) . . ?
N3 K1 C2 158.34(13) . . ?
N4 K1 C2 110.68(13) . . ?
N3 K1 C3 134.83(14) . . ?
N4 K1 C3 91.49(14) . . ?
C2 K1 C3 25.37(12) . . ?
N3 K1 C1 147.51(13) . . ?
N4 K1 C1 135.24(13) . . ?
C2 K1 C1 25.50(11) . . ?
C3 K1 C1 44.42(13) . . ?
N3 K1 C6 122.47(13) . . ?
N4 K1 C6 136.40(13) . . ?
C2 K1 C6 44.65(13) . . ?
C3 K1 C6 51.16(14) . . ?
C1 K1 C6 25.40(11) . . ?
N3 K1 C5 109.17(14) . . ?
N4 K1 C5 112.94(14) . . ?
C2 K1 C5 51.31(14) . . ?
C3 K1 C5 43.09(16) . . ?
C1 K1 C5 44.18(12) . . ?
C6 K1 C5 24.94(12) . . ?
N3 K1 C4 114.18(15) . . ?
N4 K1 C4 92.76(15) . . ?
C2 K1 C4 44.18(14) . . ?
C3 K1 C4 24.48(15) . . ?
C1 K1 C4 51.47(13) . . ?
C6 K1 C4 43.76(14) . . ?
C5 K1 C4 24.36(14) . . ?
N3 K1 Be1 134.79(13) . . ?
N4 K1 Be1 151.96(14) . . ?
C2 K1 Be1 58.59(13) . . ?
C3 K1 Be1 83.33(14) . . ?
C1 K1 Be1 42.22(12) . . ?
C6 K1 Be1 56.88(13) . . ?
C5 K1 Be1 81.56(14) . . ?
C4 K1 Be1 93.64(14) . . ?
N1 Si1 C13 109.9(2) . . ?
N1 Si1 C16 110.0(2) . . ?
C13 Si1 C16 109.1(3) . . ?
N1 Si1 C19 104.6(2) . . ?
C13 Si1 C19 113.0(3) . . ?
C16 Si1 C19 110.2(3) . . ?
N2 Si2 C37 112.9(2) . . ?
N2 Si2 C34 109.6(2) . . ?
C37 Si2 C34 108.4(3) . . ?
N2 Si2 C40 104.7(2) . . ?
C37 Si2 C40 107.9(3) . . ?
C34 Si2 C40 113.5(3) . . ?
C1 N1 Be1 114.0(3) . . ?
C1 N1 Si1 123.6(3) . . ?
Be1 N1 Si1 122.4(3) . . ?
C22 N2 Be2 116.6(4) . . ?
C22 N2 Si2 119.7(3) . . ?
Be2 N2 Si2 123.3(3) . . ?
C43 N3 C44 109.0(5) . . ?
C43 N3 C45 109.9(4) . . ?
C44 N3 C45 109.5(5) . . ?
C43 N3 K1 110.6(3) . . ?
C44 N3 K1 107.8(3) . . ?
C45 N3 K1 110.1(3) . . ?
C48 N4 C47 109.1(4) . . ?
C48 N4 C46 111.1(5) . . ?
C47 N4 C46 109.3(4) . . ?
C48 N4 K1 104.0(3) . . ?
C47 N4 K1 113.8(3) . . ?
C46 N4 K1 109.4(3) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 N1 121.1(4) . . ?
C6 C1 N1 120.2(4) . . ?
C2 C1 K1 75.5(3) . . ?
C6 C1 K1 77.8(3) . . ?
N1 C1 K1 114.1(3) . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C10 117.9(5) . . ?
C1 C6 C10 122.8(4) . . ?
C5 C6 K1 78.0(3) . . ?
C1 C6 K1 76.8(3) . . ?
C10 C6 K1 115.0(3) . . ?
C23 C28 C29 113.5(4) . . ?
C23 C28 C30 110.6(4) . . ?
C29 C28 C30 110.3(4) . . ?
C26 C25 C24 119.8(5) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C7 119.0(5) . . ?
C1 C2 C7 121.5(4) . . ?
C3 C2 K1 78.6(3) . . ?
C1 C2 K1 79.0(3) . . ?
C7 C2 K1 109.8(3) . . ?
C25 C24 C23 120.4(5) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 C28 118.3(5) . . ?
C22 C23 C28 122.0(4) . . ?
C25 C26 C27 121.5(5) . . ?
C27 C31 C33 115.8(4) . . ?
C27 C31 C32 108.7(4) . . ?
C33 C31 C32 110.6(4) . . ?
C2 C7 C9 111.2(4) . . ?
C2 C7 C8 114.3(5) . . ?
C9 C7 C8 110.3(5) . . ?
C23 C22 C27 119.7(5) . . ?
C23 C22 N2 120.9(4) . . ?
C27 C22 N2 119.4(4) . . ?
C6 C10 C11 111.3(4) . . ?
C6 C10 C12 112.9(5) . . ?
C11 C10 C12 110.7(5) . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 K1 78.2(3) . . ?
C6 C5 K1 77.1(3) . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 K1 79.7(3) . . ?
C2 C3 K1 76.0(3) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 K1 75.8(3) . . ?
C5 C4 K1 77.4(3) . . ?
C35 C34 C36 109.0(5) . . ?
C35 C34 Si2 114.9(4) . . ?
C36 C34 Si2 115.6(4) . . ?
C39 C37 C38 108.9(5) . . ?
C39 C37 Si2 114.0(4) . . ?
C38 C37 Si2 116.3(5) . . ?
C15 C13 C14 108.6(5) . . ?
C15 C13 Si1 114.2(4) . . ?
C14 C13 Si1 116.3(4) . . ?
C17 C16 C18 109.8(5) . . ?
C17 C16 Si1 112.3(4) . . ?
C18 C16 Si1 116.0(5) . . ?
N3 C45 C46 114.6(5) . . ?
C26 C27 C22 118.6(5) . . ?
C26 C27 C31 118.6(5) . . ?
C22 C27 C31 122.7(4) . . ?
N4 C46 C45 113.9(5) . . ?
C41 C40 C42 115.0(6) . . ?
C41 C40 Si2 120.4(4) . . ?
C42 C40 Si2 111.3(4) . . ?
N2 Be2 Be1 178.5(5) . . ?
C20 C19 C21 112.8(6) . . ?
C20 C19 Si1 113.6(4) . . ?
C21 C19 Si1 113.4(5) . . ?
N1 Be1 Be2 176.8(5) . . ?
N1 Be1 K1 89.6(3) . . ?
Be2 Be1 K1 92.3(3) . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.039

