# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
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data_s22msh23
_database_code_depnum_ccdc_archive 'CCDC 2206119'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H50 Be Cl Li N2 Si2'
_chemical_formula_sum            'C30 H50 Be Cl Li N2 Si2'
_chemical_formula_weight         546.30
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   16.6788(3)
_cell_length_b                   10.62550(10)
_cell_length_c                   19.9196(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.774(2)
_cell_angle_gamma                90
_cell_volume                     3379.96(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12252
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5570
_cell_measurement_theta_min      4.6240
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.164
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.602
_diffrn_reflns_theta_min         4.092
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6033
_reflns_number_total             6684
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+0.9488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.60312(2) 0.44300(4) 0.51669(2) 0.03537(12) Uani 1 1 d . . . . .
Si1 Si 0.76522(3) 0.49953(4) 0.35780(2) 0.02929(12) Uani 1 1 d . . . . .
Si2 Si 0.84910(3) 0.23943(4) 0.49664(2) 0.02872(12) Uani 1 1 d . . . . .
N1 N 0.68817(7) 0.47187(11) 0.39947(6) 0.0231(2) Uani 1 1 d . . . . .
N2 N 0.77680(7) 0.32810(11) 0.52416(6) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.83612(11) 0.36101(18) 0.36315(9) 0.0368(4) Uani 1 1 d . . . . .
H1A H 0.8016 0.2878 0.3458 0.044 Uiso 1 1 calc R U . . .
H1B H 0.8700 0.3759 0.3317 0.044 Uiso 1 1 calc R U . . .
C2 C 0.89557(10) 0.32878(18) 0.43630(9) 0.0370(4) Uani 1 1 d . . . . .
H2A H 0.9184 0.4069 0.4592 0.044 Uiso 1 1 calc R U . . .
H2B H 0.9420 0.2802 0.4298 0.044 Uiso 1 1 calc R U . . .
C3 C 0.71449(13) 0.5294(2) 0.26214(10) 0.0456(4) Uani 1 1 d . . . . .
H3A H 0.6869 0.4542 0.2405 0.068 Uiso 1 1 calc R U . . .
H3B H 0.7564 0.5532 0.2402 0.068 Uiso 1 1 calc R U . . .
H3C H 0.6742 0.5959 0.2568 0.068 Uiso 1 1 calc R U . . .
C4 C 0.83593(12) 0.63409(19) 0.39682(12) 0.0484(5) Uani 1 1 d . . . . .
H4A H 0.8076 0.7121 0.3814 0.073 Uiso 1 1 calc R U . . .
H4B H 0.8858 0.6297 0.3820 0.073 Uiso 1 1 calc R U . . .
H4C H 0.8506 0.6294 0.4470 0.073 Uiso 1 1 calc R U . . .
C5 C 0.80282(13) 0.09407(17) 0.44598(10) 0.0426(4) Uani 1 1 d . . . . .
H5A H 0.7928 0.0320 0.4777 0.064 Uiso 1 1 calc R U . . .
H5B H 0.8411 0.0609 0.4226 0.064 Uiso 1 1 calc R U . . .
H5C H 0.7509 0.1152 0.4119 0.064 Uiso 1 1 calc R U . . .
C6 C 0.93868(11) 0.1931(2) 0.57382(10) 0.0434(4) Uani 1 1 d . . . . .
H6A H 0.9679 0.2672 0.5954 0.065 Uiso 1 1 calc R U . . .
H6B H 0.9764 0.1398 0.5584 0.065 Uiso 1 1 calc R U . . .
H6C H 0.9177 0.1485 0.6071 0.065 Uiso 1 1 calc R U . . .
C7 C 0.60390(9) 0.49921(13) 0.36273(7) 0.0225(3) Uani 1 1 d . . . . .
C8 C 0.57291(10) 0.62456(14) 0.35683(8) 0.0272(3) Uani 1 1 d . . . . .
C9 C 0.48790(11) 0.64672(15) 0.32351(8) 0.0333(3) Uani 1 1 d . . . . .
H9 H 0.4679 0.7289 0.3197 0.040 Uiso 1 1 calc R U . . .
C10 C 0.43290(11) 0.54957(17) 0.29614(9) 0.0366(4) Uani 1 1 d . . . . .
H10 H 0.3766 0.5661 0.2746 0.044 Uiso 1 1 calc R U . . .
C11 C 0.46317(10) 0.42692(16) 0.30140(8) 0.0342(3) Uani 1 1 d . . . . .
H11 H 0.4265 0.3614 0.2827 0.041 Uiso 1 1 calc R U . . .
C12 C 0.54726(9) 0.39989(14) 0.33408(8) 0.0277(3) Uani 1 1 d . . . . .
C13 C 0.62962(11) 0.73483(15) 0.38786(10) 0.0358(4) Uani 1 1 d . . . . .
H13 H 0.6864 0.7014 0.4070 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6327(2) 0.8323(2) 0.33268(13) 0.0707(8) Uani 1 1 d . . . . .
H14A H 0.6508 0.7929 0.2962 0.106 Uiso 1 1 calc R U . . .
H14B H 0.6712 0.8979 0.3539 0.106 Uiso 1 1 calc R U . . .
H14C H 0.5779 0.8675 0.3131 0.106 Uiso 1 1 calc R U . . .
C15 C 0.60567(14) 0.7976(2) 0.44779(11) 0.0505(5) Uani 1 1 d . . . . .
H15A H 0.5509 0.8341 0.4304 0.076 Uiso 1 1 calc R U . . .
H15B H 0.6456 0.8623 0.4678 0.076 Uiso 1 1 calc R U . . .
H15C H 0.6054 0.7360 0.4830 0.076 Uiso 1 1 calc R U . . .
C16 C 0.57676(11) 0.26395(15) 0.33838(10) 0.0382(4) Uani 1 1 d . . . . .
H16 H 0.6366 0.2622 0.3638 0.046 Uiso 1 1 calc R U . . .
C17 C 0.56558(19) 0.21088(19) 0.26483(14) 0.0602(6) Uani 1 1 d . . . . .
H17A H 0.5071 0.2088 0.2397 0.090 Uiso 1 1 calc R U . . .
H17B H 0.5881 0.1272 0.2684 0.090 Uiso 1 1 calc R U . . .
H17C H 0.5946 0.2634 0.2403 0.090 Uiso 1 1 calc R U . . .
C18 C 0.53071(17) 0.18057(18) 0.37764(12) 0.0540(5) Uani 1 1 d . . . . .
H18A H 0.5374 0.2145 0.4236 0.081 Uiso 1 1 calc R U . . .
H18B H 0.5536 0.0970 0.3817 0.081 Uiso 1 1 calc R U . . .
H18C H 0.4723 0.1777 0.3523 0.081 Uiso 1 1 calc R U . . .
C19 C 0.78323(9) 0.32595(13) 0.59745(7) 0.0235(3) Uani 1 1 d . . . . .
C20 C 0.75096(9) 0.22401(14) 0.62707(8) 0.0274(3) Uani 1 1 d . . . . .
C21 C 0.75847(10) 0.22501(16) 0.69896(8) 0.0320(3) Uani 1 1 d . . . . .
H21 H 0.7373 0.1578 0.7185 0.038 Uiso 1 1 calc R U . . .
C22 C 0.79657(10) 0.32339(16) 0.74136(8) 0.0329(3) Uani 1 1 d . . . . .
H22 H 0.8012 0.3225 0.7890 0.039 Uiso 1 1 calc R U . . .
C23 C 0.82792(10) 0.42366(15) 0.71217(8) 0.0308(3) Uani 1 1 d . . . . .
H23 H 0.8534 0.4902 0.7407 0.037 Uiso 1 1 calc R U . . .
C24 C 0.82212(9) 0.42689(14) 0.64094(8) 0.0265(3) Uani 1 1 d . . . . .
C25 C 0.70876(10) 0.11215(15) 0.58390(8) 0.0319(3) Uani 1 1 d . . . . .
H25 H 0.7075 0.1274 0.5351 0.038 Uiso 1 1 calc R U . . .
C26 C 0.75843(13) -0.00893(16) 0.60812(10) 0.0430(4) Uani 1 1 d . . . . .
H26A H 0.8133 -0.0007 0.6022 0.065 Uiso 1 1 calc R U . . .
H26B H 0.7299 -0.0785 0.5807 0.065 Uiso 1 1 calc R U . . .
H26C H 0.7633 -0.0235 0.6567 0.065 Uiso 1 1 calc R U . . .
C27 C 0.61850(12) 0.09672(18) 0.58599(10) 0.0417(4) Uani 1 1 d . . . . .
H27A H 0.6181 0.0785 0.6331 0.062 Uiso 1 1 calc R U . . .
H27B H 0.5925 0.0288 0.5557 0.062 Uiso 1 1 calc R U . . .
H27C H 0.5881 0.1732 0.5705 0.062 Uiso 1 1 calc R U . . .
C28 C 0.85772(12) 0.53879(15) 0.61160(9) 0.0346(3) Uani 1 1 d . . . . .
H28 H 0.8627 0.5145 0.5655 0.042 Uiso 1 1 calc R U . . .
C29 C 0.94420(15) 0.5774(3) 0.65675(17) 0.0713(8) Uani 1 1 d . . . . .
H29A H 0.9406 0.6070 0.7013 0.107 Uiso 1 1 calc R U . . .
H29B H 0.9655 0.6433 0.6337 0.107 Uiso 1 1 calc R U . . .
H29C H 0.9812 0.5062 0.6637 0.107 Uiso 1 1 calc R U . . .
C30 C 0.80036(16) 0.6504(2) 0.6012(2) 0.0819(10) Uani 1 1 d . . . . .
H30A H 0.7463 0.6276 0.5710 0.123 Uiso 1 1 calc R U . . .
H30B H 0.8231 0.7178 0.5803 0.123 Uiso 1 1 calc R U . . .
H30C H 0.7950 0.6773 0.6458 0.123 Uiso 1 1 calc R U . . .
Be1 Be 0.70443(11) 0.41038(17) 0.47526(9) 0.0232(3) Uani 1 1 d . . . . .
Li1 Li 0.49061(18) 0.5088(3) 0.41872(14) 0.0346(6) 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
Cl1 Be1 2.1121(18) . ?
Cl1 Li1 2.350(3) 3_666 ?
Cl1 Li1 2.388(3) . ?
Si1 N1 1.7443(12) . ?
Si1 C1 1.8717(18) . ?
Si1 C3 1.8754(18) . ?
Si1 C4 1.874(2) . ?
Si2 N2 1.7389(12) . ?
Si2 C2 1.8667(18) . ?
Si2 C5 1.8841(19) . ?
Si2 C6 1.8743(18) . ?
N1 C7 1.4148(18) . ?
N1 Be1 1.595(2) . ?
N2 C19 1.4328(18) . ?
N2 Be1 1.578(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.546(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.421(2) . ?
C7 C12 1.421(2) . ?
C7 Li1 2.458(3) . ?
C8 C9 1.401(2) . ?
C8 C13 1.521(2) . ?
C8 Li1 2.428(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C9 Li1 2.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(3) . ?
C10 Li1 2.392(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(2) . ?
C11 Li1 2.410(3) . ?
C12 C16 1.520(2) . ?
C12 Li1 2.448(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.521(3) . ?
C13 C15 1.518(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.530(3) . ?
C16 C18 1.527(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.412(2) . ?
C19 C24 1.413(2) . ?
C20 C21 1.401(2) . ?
C20 C25 1.516(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(2) . ?
C24 C28 1.519(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.531(2) . ?
C25 C27 1.527(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.519(3) . ?
C28 C30 1.500(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Li1 Cl1 2.350(3) 3_666 ?

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
Be1 Cl1 Li1 169.50(9) . 3_666 ?
Be1 Cl1 Li1 104.91(8) . . ?
Li1 Cl1 Li1 83.89(10) 3_666 . ?
N1 Si1 C1 112.37(7) . . ?
N1 Si1 C3 109.49(7) . . ?
N1 Si1 C4 113.16(8) . . ?
C1 Si1 C3 106.45(9) . . ?
C1 Si1 C4 105.35(9) . . ?
C4 Si1 C3 109.75(10) . . ?
N2 Si2 C2 112.46(7) . . ?
N2 Si2 C5 113.50(8) . . ?
N2 Si2 C6 110.19(7) . . ?
C2 Si2 C5 104.72(8) . . ?
C2 Si2 C6 106.32(9) . . ?
C6 Si2 C5 109.28(9) . . ?
C7 N1 Si1 118.52(9) . . ?
C7 N1 Be1 116.49(11) . . ?
Be1 N1 Si1 124.90(10) . . ?
C19 N2 Si2 117.24(9) . . ?
C19 N2 Be1 117.17(11) . . ?
Be1 N2 Si2 125.59(10) . . ?
Si1 C1 H1A 108.1 . . ?
Si1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Si1 116.78(12) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Si2 C2 H2A 108.2 . . ?
Si2 C2 H2B 108.2 . . ?
C1 C2 Si2 116.56(12) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 121.23(13) . . ?
N1 C7 C12 120.07(13) . . ?
N1 C7 Li1 123.55(11) . . ?
C8 C7 C12 118.62(13) . . ?
C8 C7 Li1 71.94(11) . . ?
C12 C7 Li1 72.78(11) . . ?
C7 C8 C13 121.32(14) . . ?
C7 C8 Li1 74.25(11) . . ?
C9 C8 C7 119.39(14) . . ?
C9 C8 C13 119.26(14) . . ?
C9 C8 Li1 71.48(11) . . ?
C13 C8 Li1 124.10(13) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 Li1 74.69(11) . . ?
C10 C9 C8 121.75(15) . . ?
C10 C9 H9 119.1 . . ?
C10 C9 Li1 73.35(12) . . ?
Li1 C9 H9 124.4 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.97(15) . . ?
C9 C10 Li1 72.98(12) . . ?
C11 C10 H10 120.5 . . ?
C11 C10 Li1 73.91(12) . . ?
Li1 C10 H10 124.1 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.49(15) . . ?
C10 C11 Li1 72.43(12) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 Li1 74.81(11) . . ?
Li1 C11 H11 125.2 . . ?
C7 C12 C16 121.07(13) . . ?
C7 C12 Li1 73.53(11) . . ?
C11 C12 C7 119.77(14) . . ?
C11 C12 C16 119.16(14) . . ?
C11 C12 Li1 71.83(11) . . ?
C16 C12 Li1 126.38(13) . . ?
C8 C13 H13 107.3 . . ?
C8 C13 C14 112.17(16) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 C8 112.58(15) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 109.91(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 108.2 . . ?
C12 C16 C17 110.38(16) . . ?
C12 C16 C18 112.18(16) . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C18 C16 C17 109.64(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.83(13) . . ?
C20 C19 C24 119.26(13) . . ?
C24 C19 N2 119.91(13) . . ?
C19 C20 C25 122.34(13) . . ?
C21 C20 C19 119.26(14) . . ?
C21 C20 C25 118.40(14) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.43(15) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.26(14) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.46(15) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 121.29(13) . . ?
C23 C24 C19 119.33(14) . . ?
C23 C24 C28 119.38(14) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 111.08(13) . . ?
C20 C25 C27 111.64(14) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.45(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.6 . . ?
C24 C28 C29 113.15(15) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 C24 111.53(16) . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 109.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 Be1 Cl1 111.47(10) . . ?
N2 Be1 Cl1 113.92(10) . . ?
N2 Be1 N1 134.58(13) . . ?
Cl1 Li1 Cl1 96.11(10) 3_666 . ?
Cl1 Li1 C7 167.81(15) 3_666 . ?
Cl1 Li1 C7 80.39(9) . . ?
Cl1 Li1 C8 136.92(14) 3_666 . ?
Cl1 Li1 C8 97.88(11) . . ?
Cl1 Li1 C9 115.98(12) 3_666 . ?
Cl1 Li1 C10 112.59(12) 3_666 . ?
Cl1 Li1 C10 151.28(13) . . ?
Cl1 Li1 C11 124.83(13) . . ?
Cl1 Li1 C11 129.74(13) 3_666 . ?
Cl1 Li1 C12 93.21(10) . . ?
Cl1 Li1 C12 158.44(15) 3_666 . ?
C8 Li1 C7 33.81(6) . . ?
C8 Li1 C12 60.17(8) . . ?
C9 Li1 Cl1 131.23(13) . . ?
C9 Li1 C7 60.37(8) . . ?
C9 Li1 C8 33.82(7) . . ?
C9 Li1 C10 33.67(7) . . ?
C9 Li1 C11 59.77(9) . . ?
C9 Li1 C12 70.46(9) . . ?
C10 Li1 C7 71.32(9) . . ?
C10 Li1 C8 60.64(9) . . ?
C10 Li1 C11 33.66(7) . . ?
C10 Li1 C12 60.27(8) . . ?
C11 Li1 C7 60.05(8) . . ?
C11 Li1 C8 70.58(9) . . ?
C11 Li1 C12 33.36(6) . . ?
C12 Li1 C7 33.68(6) . . ?

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
Si1 N1 C7 C8 -78.90(15) . . . . ?
Si1 N1 C7 C12 104.50(14) . . . . ?
Si1 N1 C7 Li1 -167.02(11) . . . . ?
Si1 N1 Be1 Cl1 163.34(8) . . . . ?
Si1 N1 Be1 N2 -19.2(2) . . . . ?
Si1 C1 C2 Si2 80.06(16) . . . . ?
Si2 N2 C19 C20 -79.75(15) . . . . ?
Si2 N2 C19 C24 100.38(13) . . . . ?
Si2 N2 Be1 Cl1 156.53(8) . . . . ?
Si2 N2 Be1 N1 -20.9(2) . . . . ?
N1 Si1 C1 C2 -68.90(15) . . . . ?
N1 C7 C8 C9 -176.31(13) . . . . ?
N1 C7 C8 C13 1.9(2) . . . . ?
N1 C7 C8 Li1 -118.83(14) . . . . ?
N1 C7 C12 C11 176.35(14) . . . . ?
N1 C7 C12 C16 -3.7(2) . . . . ?
N1 C7 C12 Li1 119.29(14) . . . . ?
N2 Si2 C2 C1 -68.12(15) . . . . ?
N2 C19 C20 C21 179.91(13) . . . . ?
N2 C19 C20 C25 0.4(2) . . . . ?
N2 C19 C24 C23 179.96(13) . . . . ?
N2 C19 C24 C28 0.0(2) . . . . ?
C1 Si1 N1 C7 -130.36(11) . . . . ?
C1 Si1 N1 Be1 46.12(14) . . . . ?
C2 Si2 N2 C19 -133.58(11) . . . . ?
C2 Si2 N2 Be1 46.68(14) . . . . ?
C3 Si1 N1 C7 -12.30(14) . . . . ?
C3 Si1 N1 Be1 164.18(13) . . . . ?
C3 Si1 C1 C2 171.25(13) . . . . ?
C4 Si1 N1 C7 110.47(12) . . . . ?
C4 Si1 N1 Be1 -73.05(14) . . . . ?
C4 Si1 C1 C2 54.74(15) . . . . ?
C5 Si2 N2 C19 107.76(12) . . . . ?
C5 Si2 N2 Be1 -71.98(14) . . . . ?
C5 Si2 C2 C1 55.58(15) . . . . ?
C6 Si2 N2 C19 -15.16(14) . . . . ?
C6 Si2 N2 Be1 165.10(13) . . . . ?
C6 Si2 C2 C1 171.21(13) . . . . ?
C7 N1 Be1 Cl1 -20.11(16) . . . . ?
C7 N1 Be1 N2 157.39(16) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C7 C8 C9 Li1 58.86(14) . . . . ?
C7 C8 C13 C14 121.6(2) . . . . ?
C7 C8 C13 C15 -113.84(18) . . . . ?
C7 C12 C16 C17 -116.76(18) . . . . ?
C7 C12 C16 C18 120.65(17) . . . . ?
C8 C7 C12 C11 -0.3(2) . . . . ?
C8 C7 C12 C16 179.65(15) . . . . ?
C8 C7 C12 Li1 -57.40(14) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C8 C9 C10 Li1 59.39(16) . . . . ?
C9 C8 C13 C14 -60.3(2) . . . . ?
C9 C8 C13 C15 64.3(2) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C9 C10 C11 Li1 59.47(16) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C10 C11 C12 C16 179.91(16) . . . . ?
C10 C11 C12 Li1 57.78(17) . . . . ?
C11 C12 C16 C17 63.2(2) . . . . ?
C11 C12 C16 C18 -59.4(2) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C12 C7 C8 C13 178.50(14) . . . . ?
C12 C7 C8 Li1 57.82(14) . . . . ?
C13 C8 C9 C10 -178.09(15) . . . . ?
C13 C8 C9 Li1 -119.34(15) . . . . ?
C19 N2 Be1 Cl1 -23.21(17) . . . . ?
C19 N2 Be1 N1 159.33(16) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C19 C20 C25 C26 116.11(17) . . . . ?
C19 C20 C25 C27 -120.12(16) . . . . ?
C19 C24 C28 C29 -134.7(2) . . . . ?
C19 C24 C28 C30 101.9(2) . . . . ?
C20 C19 C24 C23 0.1(2) . . . . ?
C20 C19 C24 C28 -179.92(14) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C20 C25 C26 -63.41(19) . . . . ?
C21 C20 C25 C27 60.36(19) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C19 0.2(2) . . . . ?
C22 C23 C24 C28 -179.80(15) . . . . ?
C23 C24 C28 C29 45.3(2) . . . . ?
C23 C24 C28 C30 -78.1(2) . . . . ?
C24 C19 C20 C21 -0.2(2) . . . . ?
C24 C19 C20 C25 -179.73(13) . . . . ?
C25 C20 C21 C22 179.62(14) . . . . ?
Be1 N1 C7 C8 104.32(15) . . . . ?
Be1 N1 C7 C12 -72.28(17) . . . . ?
Be1 N1 C7 Li1 16.21(18) . . . . ?
Be1 N2 C19 C20 100.02(16) . . . . ?
Be1 N2 C19 C24 -79.86(17) . . . . ?
Li1 C7 C8 C9 -57.48(15) . . . . ?
Li1 C7 C8 C13 120.68(16) . . . . ?
Li1 C7 C12 C11 57.06(15) . . . . ?
Li1 C7 C12 C16 -122.96(17) . . . . ?
Li1 C8 C9 C10 -58.75(17) . . . . ?
Li1 C8 C13 C14 -146.81(19) . . . . ?
Li1 C8 C13 C15 -22.2(2) . . . . ?
Li1 C9 C10 C11 -59.94(16) . . . . ?
Li1 C10 C11 C12 -58.92(17) . . . . ?
Li1 C11 C12 C7 -57.89(15) . . . . ?
Li1 C11 C12 C16 122.12(17) . . . . ?
Li1 C12 C16 C17 151.36(17) . . . . ?
Li1 C12 C16 C18 28.8(2) . . . . ?

####################################################################### 
# 
# 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_s22msh42
_database_code_depnum_ccdc_archive 'CCDC 2206120'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H50 Be N2 Si2'
_chemical_formula_sum            'C30 H50 Be N2 Si2'
_chemical_formula_weight         503.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   25.56020(10)
_cell_length_b                   25.56020(10)
_cell_length_c                   9.43090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6161.43(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31821
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4920
_cell_measurement_theta_min      4.8900
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.164
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            38933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.650
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6064
_reflns_number_total             6102
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 2815 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+1.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0600
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47401(2) 0.26722(2) 0.29253(4) 0.01880(9) Uani 1 1 d . . . . .
Si2 Si 0.58951(2) 0.16300(2) 0.14909(4) 0.02530(10) Uani 1 1 d . . . . .
N1 N 0.53668(4) 0.28392(4) 0.34952(13) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.60466(5) 0.18820(5) 0.31556(13) 0.0209(2) Uani 1 1 d . . . . .
C1 C 0.48296(6) 0.20233(6) 0.20044(18) 0.0261(3) Uani 1 1 d . . . . .
H1A H 0.4886 0.1751 0.2736 0.031 Uiso 1 1 calc R U . . .
H1B H 0.4500 0.1937 0.1503 0.031 Uiso 1 1 calc R U . . .
C2 C 0.52884(6) 0.19925(6) 0.09173(17) 0.0274(3) Uani 1 1 d . . . . .
H2A H 0.5391 0.2354 0.0666 0.033 Uiso 1 1 calc R U . . .
H2B H 0.5155 0.1825 0.0043 0.033 Uiso 1 1 calc R U . . .
C3 C 0.42703(7) 0.26048(8) 0.4436(2) 0.0365(4) Uani 1 1 d . . . . .
H3A H 0.4388 0.2324 0.5067 0.055 Uiso 1 1 calc R U . . .
H3B H 0.3922 0.2521 0.4067 0.055 Uiso 1 1 calc R U . . .
H3C H 0.4255 0.2934 0.4965 0.055 Uiso 1 1 calc R U . . .
C4 C 0.44452(6) 0.31569(6) 0.16754(17) 0.0266(3) Uani 1 1 d . . . . .
H4A H 0.4486 0.3510 0.2063 0.040 Uiso 1 1 calc R U . . .
H4B H 0.4073 0.3079 0.1552 0.040 Uiso 1 1 calc R U . . .
H4C H 0.4623 0.3135 0.0756 0.040 Uiso 1 1 calc R U . . .
C5 C 0.54986(5) 0.33362(5) 0.41070(15) 0.0166(3) Uani 1 1 d . . . . .
C6 C 0.56429(5) 0.37580(5) 0.32245(15) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.57631(6) 0.42375(6) 0.38446(16) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.5852 0.4526 0.3255 0.028 Uiso 1 1 calc R U . . .
C8 C 0.57561(6) 0.43036(6) 0.53036(17) 0.0274(3) Uani 1 1 d . . . . .
H8 H 0.5837 0.4634 0.5709 0.033 Uiso 1 1 calc R U . . .
C9 C 0.56310(6) 0.38849(6) 0.61619(15) 0.0249(3) Uani 1 1 d . . . . .
H9 H 0.5635 0.3929 0.7162 0.030 Uiso 1 1 calc R U . . .
C10 C 0.54990(5) 0.33984(6) 0.55927(15) 0.0196(3) Uani 1 1 d . . . . .
C11 C 0.56927(6) 0.36890(6) 0.16268(15) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.5440 0.3411 0.1332 0.027 Uiso 1 1 calc R U . . .
C12 C 0.62437(7) 0.34999(8) 0.12384(18) 0.0349(4) Uani 1 1 d . . . . .
H12A H 0.6502 0.3759 0.1549 0.052 Uiso 1 1 calc R U . . .
H12B H 0.6268 0.3454 0.0209 0.052 Uiso 1 1 calc R U . . .
H12C H 0.6313 0.3165 0.1709 0.052 Uiso 1 1 calc R U . . .
C13 C 0.55606(8) 0.41846(7) 0.07936(18) 0.0354(4) Uani 1 1 d . . . . .
H13A H 0.5224 0.4323 0.1117 0.053 Uiso 1 1 calc R U . . .
H13B H 0.5540 0.4101 -0.0219 0.053 Uiso 1 1 calc R U . . .
H13C H 0.5834 0.4447 0.0949 0.053 Uiso 1 1 calc R U . . .
C14 C 0.53905(6) 0.29401(6) 0.65797(15) 0.0227(3) Uani 1 1 d . . . . .
H14 H 0.5227 0.2656 0.6001 0.027 Uiso 1 1 calc R U . . .
C15 C 0.50124(7) 0.30721(7) 0.77798(19) 0.0339(4) Uani 1 1 d . . . . .
H15A H 0.5174 0.3330 0.8413 0.051 Uiso 1 1 calc R U . . .
H15B H 0.4931 0.2754 0.8316 0.051 Uiso 1 1 calc R U . . .
H15C H 0.4689 0.3217 0.7382 0.051 Uiso 1 1 calc R U . . .
C16 C 0.59043(7) 0.27279(8) 0.7179(2) 0.0382(4) Uani 1 1 d . . . . .
H16A H 0.6124 0.2599 0.6401 0.057 Uiso 1 1 calc R U . . .
H16B H 0.5830 0.2441 0.7837 0.057 Uiso 1 1 calc R U . . .
H16C H 0.6089 0.3008 0.7683 0.057 Uiso 1 1 calc R U . . .
C17 C 0.64163(8) 0.17529(9) 0.0143(2) 0.0436(5) Uani 1 1 d . . . . .
H17A H 0.6476 0.2130 0.0056 0.065 Uiso 1 1 calc R U . . .
H17B H 0.6305 0.1612 -0.0776 0.065 Uiso 1 1 calc R U . . .
H17C H 0.6741 0.1581 0.0441 0.065 Uiso 1 1 calc R U . . .
C18 C 0.57682(8) 0.09091(7) 0.1537(2) 0.0438(5) Uani 1 1 d . . . . .
H18A H 0.6053 0.0734 0.2044 0.066 Uiso 1 1 calc R U . . .
H18B H 0.5748 0.0774 0.0566 0.066 Uiso 1 1 calc R U . . .
H18C H 0.5437 0.0842 0.2026 0.066 Uiso 1 1 calc R U . . .
C19 C 0.63895(6) 0.16508(5) 0.41869(15) 0.0199(3) Uani 1 1 d . . . . .
C20 C 0.61961(6) 0.12750(6) 0.51518(17) 0.0238(3) Uani 1 1 d . . . . .
C21 C 0.65357(7) 0.10688(6) 0.61685(17) 0.0295(3) Uani 1 1 d . . . . .
H21 H 0.6408 0.0816 0.6822 0.035 Uiso 1 1 calc R U . . .
C22 C 0.70527(7) 0.12232(7) 0.62455(17) 0.0323(3) Uani 1 1 d . . . . .
H22 H 0.7279 0.1075 0.6937 0.039 Uiso 1 1 calc R U . . .
C23 C 0.72390(6) 0.15955(7) 0.53093(18) 0.0287(3) Uani 1 1 d . . . . .
H23 H 0.7594 0.1703 0.5371 0.034 Uiso 1 1 calc R U . . .
C24 C 0.69161(6) 0.18164(6) 0.42741(15) 0.0221(3) Uani 1 1 d . . . . .
C25 C 0.56238(6) 0.11130(6) 0.51728(19) 0.0296(3) Uani 1 1 d . . . . .
H25 H 0.5467 0.1220 0.4246 0.036 Uiso 1 1 calc R U . . .
C26 C 0.53247(8) 0.13957(9) 0.6337(3) 0.0499(5) Uani 1 1 d . . . . .
H26A H 0.5475 0.1306 0.7261 0.075 Uiso 1 1 calc R U . . .
H26B H 0.4956 0.1289 0.6311 0.075 Uiso 1 1 calc R U . . .
H26C H 0.5350 0.1774 0.6188 0.075 Uiso 1 1 calc R U . . .
C27 C 0.55525(9) 0.05216(8) 0.5316(3) 0.0568(6) Uani 1 1 d . . . . .
H27A H 0.5760 0.0343 0.4589 0.085 Uiso 1 1 calc R U . . .
H27B H 0.5182 0.0433 0.5194 0.085 Uiso 1 1 calc R U . . .
H27C H 0.5669 0.0409 0.6258 0.085 Uiso 1 1 calc R U . . .
C28 C 0.71246(6) 0.22527(6) 0.33273(16) 0.0252(3) Uani 1 1 d . . . . .
H28 H 0.6926 0.2241 0.2414 0.030 Uiso 1 1 calc R U . . .
C29 C 0.77053(7) 0.21965(8) 0.2981(2) 0.0370(4) Uani 1 1 d . . . . .
H29A H 0.7911 0.2227 0.3855 0.056 Uiso 1 1 calc R U . . .
H29B H 0.7810 0.2473 0.2318 0.056 Uiso 1 1 calc R U . . .
H29C H 0.7768 0.1854 0.2548 0.056 Uiso 1 1 calc R U . . .
C30 C 0.70292(8) 0.27887(7) 0.4007(2) 0.0368(4) Uani 1 1 d . . . . .
H30A H 0.6654 0.2835 0.4182 0.055 Uiso 1 1 calc R U . . .
H30B H 0.7153 0.3064 0.3366 0.055 Uiso 1 1 calc R U . . .
H30C H 0.7220 0.2810 0.4906 0.055 Uiso 1 1 calc R U . . .
Be1 Be 0.57469(7) 0.23853(7) 0.3424(2) 0.0213(3) 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
Si1 N1 1.7425(12) . ?
Si1 C1 1.8863(15) . ?
Si1 C3 1.8712(18) . ?
Si1 C4 1.8688(15) . ?
Si2 N2 1.7406(13) . ?
Si2 C2 1.8857(15) . ?
Si2 C17 1.868(2) . ?
Si2 C18 1.8713(19) . ?
N1 C5 1.4356(17) . ?
N1 Be1 1.515(2) . ?
N2 C19 1.4364(18) . ?
N2 Be1 1.519(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.560(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.4109(19) . ?
C5 C10 1.410(2) . ?
C6 C7 1.392(2) . ?
C6 C11 1.5224(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(2) . ?
C10 C14 1.522(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.533(2) . ?
C11 C13 1.528(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.526(2) . ?
C14 C16 1.529(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.412(2) . ?
C19 C24 1.413(2) . ?
C20 C21 1.397(2) . ?
C20 C25 1.521(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(2) . ?
C24 C28 1.525(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.520(3) . ?
C25 C27 1.528(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.527(2) . ?
C28 C30 1.532(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 C1 104.24(6) . . ?
N1 Si1 C3 112.19(7) . . ?
N1 Si1 C4 113.76(6) . . ?
C3 Si1 C1 110.32(8) . . ?
C4 Si1 C1 109.96(7) . . ?
C4 Si1 C3 106.41(8) . . ?
N2 Si2 C2 105.06(6) . . ?
N2 Si2 C17 113.14(8) . . ?
N2 Si2 C18 112.44(8) . . ?
C17 Si2 C2 107.97(9) . . ?
C17 Si2 C18 107.77(10) . . ?
C18 Si2 C2 110.36(8) . . ?
C5 N1 Si1 123.81(9) . . ?
C5 N1 Be1 123.03(12) . . ?
Be1 N1 Si1 112.85(10) . . ?
C19 N2 Si2 126.46(9) . . ?
C19 N2 Be1 122.94(13) . . ?
Be1 N2 Si2 110.57(10) . . ?
Si1 C1 H1A 108.3 . . ?
Si1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 Si1 115.98(10) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Si2 C2 H2A 108.0 . . ?
Si2 C2 H2B 108.0 . . ?
C1 C2 Si2 117.04(11) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 120.03(12) . . ?
C10 C5 N1 119.95(12) . . ?
C10 C5 C6 119.99(13) . . ?
C5 C6 C11 121.15(13) . . ?
C7 C6 C5 118.85(13) . . ?
C7 C6 C11 119.94(13) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.42(14) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.38(14) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.44(14) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C14 121.40(13) . . ?
C9 C10 C5 118.86(13) . . ?
C9 C10 C14 119.64(13) . . ?
C6 C11 H11 107.7 . . ?
C6 C11 C12 110.47(12) . . ?
C6 C11 C13 113.23(13) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C13 C11 C12 109.96(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.6 . . ?
C10 C14 C15 113.52(13) . . ?
C10 C14 C16 110.04(13) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 110.38(14) . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.17(13) . . ?
C20 C19 C24 119.96(13) . . ?
C24 C19 N2 119.81(13) . . ?
C19 C20 C25 122.02(13) . . ?
C21 C20 C19 118.78(14) . . ?
C21 C20 C25 119.09(14) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.53(15) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.51(14) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.38(14) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 121.19(13) . . ?
C23 C24 C19 118.83(14) . . ?
C23 C24 C28 119.86(13) . . ?
C20 C25 H25 107.5 . . ?
C20 C25 C27 112.65(14) . . ?
C26 C25 C20 111.33(15) . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 110.26(18) . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C29 113.36(13) . . ?
C24 C28 C30 110.69(13) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 109.17(14) . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 Be1 N2 168.49(15) . . ?

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
Si1 N1 C5 C6 -87.36(14) . . . . ?
Si1 N1 C5 C10 94.53(14) . . . . ?
Si1 N1 Be1 N2 17.3(9) . . . . ?
Si1 C1 C2 Si2 104.50(12) . . . . ?
Si2 N2 C19 C20 -86.12(17) . . . . ?
Si2 N2 C19 C24 96.57(15) . . . . ?
Si2 N2 Be1 N1 29.0(9) . . . . ?
N1 Si1 C1 C2 -47.93(12) . . . . ?
N1 C5 C6 C7 179.28(12) . . . . ?
N1 C5 C6 C11 -3.58(19) . . . . ?
N1 C5 C10 C9 179.71(12) . . . . ?
N1 C5 C10 C14 3.3(2) . . . . ?
N2 Si2 C2 C1 -49.16(13) . . . . ?
N2 C19 C20 C21 -178.15(13) . . . . ?
N2 C19 C20 C25 -1.8(2) . . . . ?
N2 C19 C24 C23 178.40(14) . . . . ?
N2 C19 C24 C28 2.3(2) . . . . ?
C1 Si1 N1 C5 172.29(11) . . . . ?
C1 Si1 N1 Be1 -13.84(13) . . . . ?
C2 Si2 N2 C19 163.25(13) . . . . ?
C2 Si2 N2 Be1 -14.63(13) . . . . ?
C3 Si1 N1 C5 -68.34(13) . . . . ?
C3 Si1 N1 Be1 105.52(13) . . . . ?
C3 Si1 C1 C2 -168.55(11) . . . . ?
C4 Si1 N1 C5 52.52(13) . . . . ?
C4 Si1 N1 Be1 -133.62(11) . . . . ?
C4 Si1 C1 C2 74.38(12) . . . . ?
C5 N1 Be1 N2 -168.8(8) . . . . ?
C5 C6 C7 C8 1.6(2) . . . . ?
C5 C6 C11 C12 -87.08(16) . . . . ?
C5 C6 C11 C13 149.09(13) . . . . ?
C5 C10 C14 C15 -135.01(15) . . . . ?
C5 C10 C14 C16 100.73(16) . . . . ?
C6 C5 C10 C9 1.6(2) . . . . ?
C6 C5 C10 C14 -174.77(12) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C6 C11 C12 90.03(17) . . . . ?
C7 C6 C11 C13 -33.80(19) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C8 C9 C10 C5 0.5(2) . . . . ?
C8 C9 C10 C14 176.93(14) . . . . ?
C9 C10 C14 C15 48.65(19) . . . . ?
C9 C10 C14 C16 -75.61(18) . . . . ?
C10 C5 C6 C7 -2.6(2) . . . . ?
C10 C5 C6 C11 174.54(13) . . . . ?
C11 C6 C7 C8 -175.60(14) . . . . ?
C17 Si2 N2 C19 -79.21(15) . . . . ?
C17 Si2 N2 Be1 102.92(13) . . . . ?
C17 Si2 C2 C1 -170.17(12) . . . . ?
C18 Si2 N2 C19 43.18(15) . . . . ?
C18 Si2 N2 Be1 -134.69(12) . . . . ?
C18 Si2 C2 C1 72.27(14) . . . . ?
C19 N2 Be1 N1 -149.0(8) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C19 C20 C25 C26 -99.11(19) . . . . ?
C19 C20 C25 C27 136.44(19) . . . . ?
C19 C24 C28 C29 -149.98(15) . . . . ?
C19 C24 C28 C30 86.96(17) . . . . ?
C20 C19 C24 C23 1.1(2) . . . . ?
C20 C19 C24 C28 -175.01(13) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C20 C25 C26 77.18(19) . . . . ?
C21 C20 C25 C27 -47.3(2) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C19 -0.4(2) . . . . ?
C22 C23 C24 C28 175.79(15) . . . . ?
C23 C24 C28 C29 34.0(2) . . . . ?
C23 C24 C28 C30 -89.10(18) . . . . ?
C24 C19 C20 C21 -0.8(2) . . . . ?
C24 C19 C20 C25 175.46(14) . . . . ?
C25 C20 C21 C22 -176.55(16) . . . . ?
Be1 N1 C5 C6 99.39(17) . . . . ?
Be1 N1 C5 C10 -78.72(18) . . . . ?
Be1 N2 C19 C20 91.50(18) . . . . ?
Be1 N2 C19 C24 -85.81(18) . . . . ?

####################################################################### 
# 
# 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_s22msh64
_database_code_depnum_ccdc_archive 'CCDC 2206122'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C36 H55 Be Li N2 Si2)'
_chemical_formula_sum            'C72 H110 Be2 Li2 N4 Si4'
_chemical_formula_weight         1175.89
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Li Li 0.0008 0.0003 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_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                   12.7041(2)
_cell_length_b                   16.8932(3)
_cell_length_c                   33.7442(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.3490(10)
_cell_angle_gamma                90
_cell_volume                     7235.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15612
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2870
_cell_measurement_theta_min      4.3530
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            39607
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.286
_diffrn_reflns_theta_min         4.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2300
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_full    0.646
_reflns_Friedel_fraction_max     0.640
_reflns_number_gt                11161
_reflns_number_total             11846
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 3942 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         11846
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+5.2129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          
;
There are 2 crystallographically independent molecules in the asymmetric unit.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C25(H25), C28(H28), C47(H47), C50(H50), C61(H61), C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C37(H37A,H37B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C43(H43), C44(H44), C45(H45), C57(H57), C58(H58),
  C59(H59), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.01116(9) 0.05548(7) 0.19738(3) 0.0374(3) Uani 1 1 d . . . . .
Si2 Si -0.27002(9) 0.10679(8) 0.16274(4) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.0183(3) 0.1337(2) 0.16414(10) 0.0338(7) Uani 1 1 d . . . . .
N2 N -0.1891(3) 0.1255(2) 0.12415(10) 0.0341(7) Uani 1 1 d . . . . .
C1 C -0.1151(4) 0.0550(3) 0.22411(14) 0.0477(12) Uani 1 1 d . . . . .
H1A H -0.1071 0.0180 0.2468 0.057 Uiso 1 1 calc R U . . .
H1B H -0.1258 0.1086 0.2352 0.057 Uiso 1 1 calc R U . . .
C2 C -0.2155(4) 0.0318(3) 0.19948(14) 0.0471(11) Uani 1 1 d . . . . .
H2A H -0.2713 0.0193 0.2181 0.056 Uiso 1 1 calc R U . . .
H2B H -0.2004 -0.0174 0.1848 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0198(4) -0.0452(3) 0.17361(15) 0.0467(11) Uani 1 1 d . . . . .
H3A H 0.0050 -0.0861 0.1932 0.070 Uiso 1 1 calc R U . . .
H3B H 0.0907 -0.0530 0.1639 0.070 Uiso 1 1 calc R U . . .
H3C H -0.0319 -0.0488 0.1513 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1203(5) 0.0606(3) 0.23708(16) 0.0534(13) Uani 1 1 d . . . . .
H4A H 0.0918 0.0799 0.2618 0.080 Uiso 1 1 calc R U . . .
H4B H 0.1753 0.0968 0.2286 0.080 Uiso 1 1 calc R U . . .
H4C H 0.1504 0.0077 0.2414 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1103(4) 0.1814(3) 0.16532(13) 0.0374(9) Uani 1 1 d . . . . .
C6 C 0.2022(4) 0.1576(3) 0.14550(13) 0.0439(10) Uani 1 1 d . . . . .
C7 C 0.2890(4) 0.2097(4) 0.14506(15) 0.0537(13) Uani 1 1 d . . . . .
H7 H 0.3501 0.1942 0.1318 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2872(5) 0.2819(4) 0.16331(17) 0.0622(16) Uani 1 1 d . . . . .
H8 H 0.3465 0.3160 0.1625 0.075 Uiso 1 1 calc R U . . .
C9 C 0.1985(5) 0.3053(3) 0.18302(16) 0.0557(14) Uani 1 1 d . . . . .
H9 H 0.1978 0.3556 0.1957 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1103(4) 0.2561(3) 0.18453(15) 0.0447(11) Uani 1 1 d . . . . .
C11 C 0.0172(5) 0.2840(3) 0.2066(2) 0.0593(15) Uani 1 1 d . . . . .
H11 H -0.0470 0.2555 0.1960 0.071 Uiso 1 1 calc R U . . .
C12 C -0.0035(8) 0.3724(4) 0.2045(3) 0.092(3) Uani 1 1 d . . . . .
H12A H 0.0528 0.4006 0.2193 0.138 Uiso 1 1 calc R U . . .
H12B H -0.0713 0.3841 0.2161 0.138 Uiso 1 1 calc R U . . .
H12C H -0.0056 0.3895 0.1767 0.138 Uiso 1 1 calc R U . . .
C13 C 0.0342(7) 0.2635(5) 0.2506(2) 0.082(2) Uani 1 1 d . . . . .
H13A H 0.0945 0.2934 0.2617 0.123 Uiso 1 1 calc R U . . .
H13B H 0.0479 0.2067 0.2534 0.123 Uiso 1 1 calc R U . . .
H13C H -0.0290 0.2774 0.2647 0.123 Uiso 1 1 calc R U . . .
C14 C 0.2108(4) 0.0781(3) 0.12509(15) 0.0497(11) Uani 1 1 d . . . . .
H14 H 0.1385 0.0548 0.1221 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2565(6) 0.0832(4) 0.08369(18) 0.0637(15) Uani 1 1 d . . . . .
H15A H 0.3311 0.0979 0.0863 0.096 Uiso 1 1 calc R U . . .
H15B H 0.2179 0.1232 0.0679 0.096 Uiso 1 1 calc R U . . .
H15C H 0.2497 0.0316 0.0705 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2805(5) 0.0206(4) 0.15008(18) 0.0610(14) Uani 1 1 d . . . . .
H16A H 0.2529 0.0157 0.1767 0.092 Uiso 1 1 calc R U . . .
H16B H 0.3528 0.0409 0.1522 0.092 Uiso 1 1 calc R U . . .
H16C H 0.2802 -0.0315 0.1373 0.092 Uiso 1 1 calc R U . . .
C17 C -0.2958(5) 0.1991(4) 0.19247(18) 0.0605(15) Uani 1 1 d . . . . .
H17A H -0.3260 0.1843 0.2177 0.091 Uiso 1 1 calc R U . . .
H17B H -0.3452 0.2333 0.1775 0.091 Uiso 1 1 calc R U . . .
H17C H -0.2294 0.2275 0.1977 0.091 Uiso 1 1 calc R U . . .
C18 C -0.3983(4) 0.0609(4) 0.14391(17) 0.0546(13) Uani 1 1 d . . . . .
H18A H -0.4412 0.0474 0.1664 0.082 Uiso 1 1 calc R U . . .
H18B H -0.3836 0.0128 0.1288 0.082 Uiso 1 1 calc R U . . .
H18C H -0.4367 0.0987 0.1267 0.082 Uiso 1 1 calc R U . . .
C19 C -0.2345(3) 0.1185(3) 0.08476(13) 0.0347(8) Uani 1 1 d . . . . .
C20 C -0.3024(4) 0.1763(3) 0.06716(15) 0.0422(10) Uani 1 1 d . . . . .
C21 C -0.3532(4) 0.1610(3) 0.03081(16) 0.0482(11) Uani 1 1 d . . . . .
H21 H -0.4003 0.1995 0.0197 0.058 Uiso 1 1 calc R U . . .
C22 C -0.3376(4) 0.0919(3) 0.01031(15) 0.0496(12) Uani 1 1 d . . . . .
H22 H -0.3755 0.0818 -0.0140 0.060 Uiso 1 1 calc R U . . .
C23 C -0.2660(5) 0.0378(3) 0.02565(14) 0.0475(11) Uani 1 1 d . . . . .
H23 H -0.2519 -0.0087 0.0110 0.057 Uiso 1 1 calc R U . . .
C24 C -0.2136(4) 0.0498(3) 0.06249(13) 0.0391(9) Uani 1 1 d . . . . .
C25 C -0.3191(4) 0.2558(3) 0.08664(19) 0.0546(13) Uani 1 1 d . . . . .
H25 H -0.2719 0.2587 0.1110 0.066 Uiso 1 1 calc R U . . .
C26 C -0.4340(5) 0.2664(4) 0.0991(3) 0.078(2) Uani 1 1 d . . . . .
H26A H -0.4487 0.2286 0.1202 0.117 Uiso 1 1 calc R U . . .
H26B H -0.4823 0.2569 0.0763 0.117 Uiso 1 1 calc R U . . .
H26C H -0.4437 0.3205 0.1089 0.117 Uiso 1 1 calc R U . . .
C27 C -0.2897(6) 0.3226(4) 0.0592(3) 0.076(2) Uani 1 1 d . . . . .
H27A H -0.2985 0.3735 0.0726 0.114 Uiso 1 1 calc R U . . .
H27B H -0.3354 0.3210 0.0351 0.114 Uiso 1 1 calc R U . . .
H27C H -0.2161 0.3166 0.0520 0.114 Uiso 1 1 calc R U . . .
C28 C -0.1337(5) -0.0112(3) 0.07725(14) 0.0489(12) Uani 1 1 d . . . . .
H28 H -0.1087 0.0051 0.1045 0.059 Uiso 1 1 calc R U . . .
C29 C -0.0380(5) -0.0142(4) 0.0517(3) 0.080(2) Uani 1 1 d . . . . .
H29A H -0.0087 0.0391 0.0492 0.119 Uiso 1 1 calc R U . . .
H29B H -0.0589 -0.0344 0.0253 0.119 Uiso 1 1 calc R U . . .
H29C H 0.0153 -0.0492 0.0641 0.119 Uiso 1 1 calc R U . . .
C30 C -0.1803(5) -0.0922(4) 0.0803(2) 0.0724(19) Uani 1 1 d . . . . .
H30A H -0.2430 -0.0899 0.0963 0.109 Uiso 1 1 calc R U . . .
H30B H -0.1284 -0.1280 0.0930 0.109 Uiso 1 1 calc R U . . .
H30C H -0.2000 -0.1119 0.0537 0.109 Uiso 1 1 calc R U . . .
C31 C -0.0266(4) 0.2309(3) 0.09480(13) 0.0405(10) Uani 1 1 d . . . . .
C32 C -0.0464(4) 0.3109(3) 0.10398(17) 0.0500(12) Uani 1 1 d . . . . .
H32 H -0.0901 0.3223 0.1254 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0047(5) 0.3740(3) 0.0829(2) 0.0616(16) Uani 1 1 d . . . . .
H33 H -0.0188 0.4270 0.0906 0.074 Uiso 1 1 calc R U . . .
C34 C 0.0564(5) 0.3596(4) 0.0511(2) 0.0654(17) Uani 1 1 d . . . . .
H34 H 0.0857 0.4025 0.0371 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0755(5) 0.2828(4) 0.03947(18) 0.0624(15) Uani 1 1 d . . . . .
H35 H 0.1163 0.2724 0.0171 0.075 Uiso 1 1 calc R U . . .
C36 C 0.0335(4) 0.2203(3) 0.06136(15) 0.0480(11) Uani 1 1 d . . . . .
H36 H 0.0467 0.1677 0.0529 0.058 Uiso 1 1 calc R U . . .
Be1 Be -0.0688(5) 0.1573(3) 0.12875(16) 0.0345(11) Uani 1 1 d . . . . .
Li1 Li 0.1384(8) 0.2830(6) 0.1131(3) 0.056(2) Uani 1 1 d . . . . .
Si3 Si 0.75230(8) 0.29684(7) 0.34008(3) 0.0328(2) Uani 1 1 d . . . . .
Si4 Si 0.46614(9) 0.33726(7) 0.30999(4) 0.0380(3) Uani 1 1 d . . . . .
N3 N 0.6772(3) 0.2739(2) 0.37982(10) 0.0300(7) Uani 1 1 d . . . . .
N4 N 0.4680(3) 0.2568(2) 0.34182(10) 0.0325(7) Uani 1 1 d . . . . .
C37 C 0.6881(4) 0.3697(3) 0.30432(13) 0.0412(10) Uani 1 1 d . . . . .
H37A H 0.6707 0.4179 0.3194 0.049 Uiso 1 1 calc R U . . .
H37B H 0.7407 0.3851 0.2849 0.049 Uiso 1 1 calc R U . . .
C38 C 0.5882(4) 0.3430(3) 0.28113(13) 0.0429(10) Uani 1 1 d . . . . .
H38A H 0.6014 0.2901 0.2697 0.052 Uiso 1 1 calc R U . . .
H38B H 0.5751 0.3800 0.2587 0.052 Uiso 1 1 calc R U . . .
C39 C 0.7810(4) 0.2080(3) 0.30867(15) 0.0465(11) Uani 1 1 d . . . . .
H39A H 0.8386 0.1774 0.3214 0.070 Uiso 1 1 calc R U . . .
H39B H 0.8016 0.2256 0.2824 0.070 Uiso 1 1 calc R U . . .
H39C H 0.7179 0.1748 0.3059 0.070 Uiso 1 1 calc R U . . .
C40 C 0.8772(4) 0.3479(3) 0.35748(15) 0.0469(11) Uani 1 1 d . . . . .
H40A H 0.8606 0.4009 0.3672 0.070 Uiso 1 1 calc R U . . .
H40B H 0.9245 0.3523 0.3354 0.070 Uiso 1 1 calc R U . . .
H40C H 0.9117 0.3171 0.3789 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7263(3) 0.2779(2) 0.41867(12) 0.0314(8) Uani 1 1 d . . . . .
C42 C 0.7982(3) 0.2185(3) 0.43295(13) 0.0359(9) Uani 1 1 d . . . . .
C43 C 0.8498(4) 0.2286(3) 0.46971(15) 0.0458(11) Uani 1 1 d . . . . .
H43 H 0.8984 0.1893 0.4790 0.055 Uiso 1 1 calc R U . . .
C44 C 0.8324(4) 0.2943(3) 0.49342(14) 0.0506(12) Uani 1 1 d . . . . .
H44 H 0.8696 0.3005 0.5182 0.061 Uiso 1 1 calc R U . . .
C45 C 0.7608(4) 0.3498(3) 0.48027(14) 0.0463(11) Uani 1 1 d . . . . .
H45 H 0.7471 0.3941 0.4966 0.056 Uiso 1 1 calc R U . . .
C46 C 0.7071(4) 0.3429(3) 0.44343(13) 0.0375(9) Uani 1 1 d . . . . .
C47 C 0.8209(4) 0.1446(3) 0.40961(15) 0.0408(10) Uani 1 1 d . . . . .
H47 H 0.7725 0.1442 0.3855 0.049 Uiso 1 1 calc R U . . .
C48 C 0.7993(5) 0.0698(3) 0.43357(19) 0.0554(13) Uani 1 1 d . . . . .
H48A H 0.8524 0.0648 0.4553 0.083 Uiso 1 1 calc R U . . .
H48B H 0.8027 0.0233 0.4163 0.083 Uiso 1 1 calc R U . . .
H48C H 0.7291 0.0733 0.4444 0.083 Uiso 1 1 calc R U . . .
C49 C 0.9342(4) 0.1428(3) 0.39573(18) 0.0519(12) Uani 1 1 d . . . . .
H49A H 0.9470 0.1898 0.3796 0.078 Uiso 1 1 calc R U . . .
H49B H 0.9446 0.0951 0.3798 0.078 Uiso 1 1 calc R U . . .
H49C H 0.9834 0.1423 0.4189 0.078 Uiso 1 1 calc R U . . .
C50 C 0.6267(4) 0.4058(3) 0.43083(14) 0.0441(11) Uani 1 1 d . . . . .
H50 H 0.6202 0.4047 0.4012 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5209(5) 0.3872(4) 0.4456(3) 0.077(2) Uani 1 1 d . . . . .
H51A H 0.5010 0.3332 0.4378 0.115 Uiso 1 1 calc R U . . .
H51B H 0.4691 0.4246 0.4342 0.115 Uiso 1 1 calc R U . . .
H51C H 0.5228 0.3916 0.4746 0.115 Uiso 1 1 calc R U . . .
C52 C 0.6591(6) 0.4905(4) 0.4429(3) 0.087(2) Uani 1 1 d . . . . .
H52A H 0.6512 0.4973 0.4715 0.130 Uiso 1 1 calc R U . . .
H52B H 0.6138 0.5286 0.4284 0.130 Uiso 1 1 calc R U . . .
H52C H 0.7327 0.4995 0.4366 0.130 Uiso 1 1 calc R U . . .
C53 C 0.4556(4) 0.4352(3) 0.33611(17) 0.0489(11) Uani 1 1 d . . . . .
H53A H 0.3848 0.4409 0.3462 0.073 Uiso 1 1 calc R U . . .
H53B H 0.4686 0.4782 0.3174 0.073 Uiso 1 1 calc R U . . .
H53C H 0.5079 0.4375 0.3583 0.073 Uiso 1 1 calc R U . . .
C54 C 0.3531(5) 0.3315(3) 0.27232(18) 0.0595(15) Uani 1 1 d . . . . .
H54A H 0.3805 0.3252 0.2458 0.089 Uiso 1 1 calc R U . . .
H54B H 0.3115 0.3803 0.2732 0.089 Uiso 1 1 calc R U . . .
H54C H 0.3084 0.2861 0.2783 0.089 Uiso 1 1 calc R U . . .
C55 C 0.3813(3) 0.2043(2) 0.34066(12) 0.0327(8) Uani 1 1 d . . . . .
C56 C 0.3848(4) 0.1320(3) 0.31888(13) 0.0366(9) Uani 1 1 d . . . . .
C57 C 0.3027(4) 0.0776(3) 0.32100(14) 0.0424(10) Uani 1 1 d . . . . .
H57 H 0.3064 0.0293 0.3067 0.051 Uiso 1 1 calc R U . . .
C58 C 0.2156(4) 0.0922(3) 0.34350(16) 0.0479(11) Uani 1 1 d . . . . .
H58 H 0.1607 0.0543 0.3448 0.057 Uiso 1 1 calc R U . . .
C59 C 0.2103(4) 0.1620(3) 0.36363(16) 0.0491(11) Uani 1 1 d . . . . .
H59 H 0.1500 0.1724 0.3786 0.059 Uiso 1 1 calc R U . . .
C60 C 0.2905(4) 0.2189(3) 0.36305(14) 0.0423(10) Uani 1 1 d . . . . .
C61 C 0.4750(4) 0.1128(3) 0.29270(19) 0.0539(14) Uani 1 1 d . . . . .
H61 H 0.5365 0.1462 0.3015 0.065 Uiso 1 1 calc R U . . .
C62 C 0.4466(7) 0.1335(5) 0.2502(2) 0.086(2) Uani 1 1 d . . . . .
H62A H 0.3914 0.0975 0.2399 0.129 Uiso 1 1 calc R U . . .
H62B H 0.5090 0.1282 0.2343 0.129 Uiso 1 1 calc R U . . .
H62C H 0.4209 0.1881 0.2487 0.129 Uiso 1 1 calc R U . . .
C63 C 0.5102(7) 0.0259(5) 0.2943(3) 0.085(2) Uani 1 1 d . . . . .
H63A H 0.5284 0.0111 0.3218 0.127 Uiso 1 1 calc R U . . .
H63B H 0.5719 0.0189 0.2782 0.127 Uiso 1 1 calc R U . . .
H63C H 0.4528 -0.0080 0.2839 0.127 Uiso 1 1 calc R U . . .
C64 C 0.2772(4) 0.2955(4) 0.3854(2) 0.0618(16) Uani 1 1 d . . . . .
H64 H 0.3478 0.3216 0.3881 0.074 Uiso 1 1 calc R U . . .
C65 C 0.2034(6) 0.3517(4) 0.3630(3) 0.085(2) Uani 1 1 d . . . . .
H65A H 0.2325 0.3647 0.3373 0.128 Uiso 1 1 calc R U . . .
H65B H 0.1955 0.4003 0.3784 0.128 Uiso 1 1 calc R U . . .
H65C H 0.1344 0.3264 0.3586 0.128 Uiso 1 1 calc R U . . .
C66 C 0.2373(7) 0.2839(6) 0.4271(3) 0.094(3) Uani 1 1 d . . . . .
H66A H 0.1632 0.2675 0.4253 0.140 Uiso 1 1 calc R U . . .
H66B H 0.2437 0.3337 0.4419 0.140 Uiso 1 1 calc R U . . .
H66C H 0.2793 0.2429 0.4409 0.140 Uiso 1 1 calc R U . . .
C67 C 0.5271(4) 0.1567(3) 0.40843(13) 0.0390(9) Uani 1 1 d . . . . .
C68 C 0.4692(5) 0.1594(3) 0.44259(15) 0.0515(12) Uani 1 1 d . . . . .
H68 H 0.4555 0.2099 0.4537 0.062 Uiso 1 1 calc R U . . .
C69 C 0.4302(5) 0.0928(5) 0.46149(18) 0.0672(18) Uani 1 1 d . . . . .
H69 H 0.3886 0.0986 0.4841 0.081 Uiso 1 1 calc R U . . .
C70 C 0.4526(5) 0.0177(4) 0.4470(2) 0.071(2) Uani 1 1 d . . . . .
H70 H 0.4253 -0.0282 0.4592 0.085 Uiso 1 1 calc R U . . .
C71 C 0.5146(5) 0.0109(3) 0.4149(2) 0.0616(15) Uani 1 1 d . . . . .
H71 H 0.5324 -0.0400 0.4052 0.074 Uiso 1 1 calc R U . . .
C72 C 0.5515(4) 0.0788(3) 0.39645(17) 0.0490(11) Uani 1 1 d . . . . .
H72 H 0.5956 0.0724 0.3746 0.059 Uiso 1 1 calc R U . . .
Be2 Be 0.5603(4) 0.2359(3) 0.37615(15) 0.0299(10) Uani 1 1 d . . . . .
Li2 Li 0.3688(8) 0.0965(6) 0.3896(3) 0.052(2) 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
Si1 N1 1.738(4) . ?
Si1 C1 1.872(5) . ?
Si1 C3 1.886(5) . ?
Si1 C4 1.890(5) . ?
Si2 N2 1.721(4) . ?
Si2 C2 1.884(6) . ?
Si2 C17 1.889(5) . ?
Si2 C18 1.891(5) . ?
N1 C5 1.418(5) . ?
N1 Be1 1.644(7) . ?
N2 C19 1.432(6) . ?
N2 Be1 1.622(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.544(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.427(7) . ?
C5 C10 1.419(7) . ?
C5 Li1 2.496(10) . ?
C6 C7 1.410(7) . ?
C6 C14 1.516(8) . ?
C6 Li1 2.503(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(9) . ?
C7 Li1 2.488(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(10) . ?
C8 Li1 2.487(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(7) . ?
C9 Li1 2.479(11) . ?
C10 C11 1.500(8) . ?
C10 Li1 2.493(11) . ?
C11 H11 1.0000 . ?
C11 C12 1.518(9) . ?
C11 C13 1.529(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.537(8) . ?
C14 C16 1.542(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.417(6) . ?
C19 C24 1.413(6) . ?
C20 C21 1.387(7) . ?
C20 C25 1.514(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(7) . ?
C24 C28 1.515(7) . ?
C25 H25 1.0000 . ?
C25 C26 1.546(9) . ?
C25 C27 1.518(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.520(9) . ?
C28 C30 1.497(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.412(7) . ?
C31 C36 1.400(7) . ?
C31 Be1 1.787(7) . ?
C31 Li1 2.333(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(8) . ?
C32 Li1 2.402(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(10) . ?
C33 Li1 2.561(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(10) . ?
C34 Li1 2.637(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.407(7) . ?
C35 Li1 2.578(11) . ?
C36 H36 0.9500 . ?
C36 Li1 2.399(11) . ?
Si3 N3 1.721(3) . ?
Si3 C37 1.886(5) . ?
Si3 C39 1.881(5) . ?
Si3 C40 1.879(5) . ?
Si4 N4 1.732(4) . ?
Si4 C38 1.867(5) . ?
Si4 C53 1.882(5) . ?
Si4 C54 1.881(5) . ?
N3 C41 1.430(5) . ?
N3 Be2 1.618(6) . ?
N4 C55 1.414(5) . ?
N4 Be2 1.653(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.427(6) . ?
C41 C46 1.408(6) . ?
C42 C43 1.389(7) . ?
C42 C47 1.510(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.368(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(7) . ?
C46 C50 1.523(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.532(6) . ?
C47 C49 1.532(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.487(8) . ?
C50 C52 1.539(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.426(6) . ?
C55 C60 1.426(6) . ?
C55 Li2 2.467(10) . ?
C56 C57 1.395(6) . ?
C56 C61 1.510(7) . ?
C56 Li2 2.476(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(7) . ?
C57 Li2 2.449(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.364(8) . ?
C58 Li2 2.441(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.402(7) . ?
C59 Li2 2.429(12) . ?
C60 C64 1.511(7) . ?
C60 Li2 2.449(11) . ?
C61 H61 1.0000 . ?
C61 C62 1.506(10) . ?
C61 C63 1.535(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.515(11) . ?
C64 C66 1.528(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.393(7) . ?
C67 C72 1.415(7) . ?
C67 Be2 1.787(6) . ?
C67 Li2 2.320(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(8) . ?
C68 Li2 2.403(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(11) . ?
C69 Li2 2.520(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(10) . ?
C70 Li2 2.547(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.396(7) . ?
C71 Li2 2.474(12) . ?
C72 H72 0.9500 . ?
C72 Li2 2.343(11) . ?

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 C1 112.5(2) . . ?
N1 Si1 C3 113.9(2) . . ?
N1 Si1 C4 111.5(2) . . ?
C1 Si1 C3 105.5(2) . . ?
C1 Si1 C4 106.1(2) . . ?
C3 Si1 C4 106.8(3) . . ?
N2 Si2 C2 114.0(2) . . ?
N2 Si2 C17 111.8(2) . . ?
N2 Si2 C18 110.7(2) . . ?
C2 Si2 C17 105.8(3) . . ?
C2 Si2 C18 103.5(3) . . ?
C17 Si2 C18 110.6(3) . . ?
C5 N1 Si1 118.6(3) . . ?
C5 N1 Be1 114.3(3) . . ?
Be1 N1 Si1 127.0(3) . . ?
C19 N2 Si2 117.2(3) . . ?
C19 N2 Be1 117.3(3) . . ?
Be1 N2 Si2 125.3(3) . . ?
Si1 C1 H1A 108.2 . . ?
Si1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Si1 116.5(3) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
Si2 C2 H2A 108.0 . . ?
Si2 C2 H2B 108.0 . . ?
C1 C2 Si2 117.2(3) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 121.1(4) . . ?
N1 C5 C10 120.2(4) . . ?
N1 C5 Li1 120.8(3) . . ?
C6 C5 Li1 73.7(4) . . ?
C10 C5 C6 118.7(4) . . ?
C10 C5 Li1 73.4(4) . . ?
C5 C6 C14 122.5(4) . . ?
C5 C6 Li1 73.2(4) . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 C14 118.5(5) . . ?
C7 C6 Li1 73.0(4) . . ?
C14 C6 Li1 125.4(4) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 Li1 74.2(4) . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C8 C7 Li1 74.0(4) . . ?
Li1 C7 H7 124.2 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(5) . . ?
C7 C8 Li1 74.1(4) . . ?
C9 C8 H8 120.0 . . ?
C9 C8 Li1 73.5(4) . . ?
Li1 C8 H8 123.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(5) . . ?
C8 C9 Li1 74.1(4) . . ?
C10 C9 H9 119.5 . . ?
C10 C9 Li1 74.2(4) . . ?
Li1 C9 H9 123.7 . . ?
C5 C10 C11 121.4(4) . . ?
C5 C10 Li1 73.6(4) . . ?
C9 C10 C5 119.8(5) . . ?
C9 C10 C11 118.7(5) . . ?
C9 C10 Li1 73.1(4) . . ?
C11 C10 Li1 124.8(5) . . ?
C10 C11 H11 108.6 . . ?
C10 C11 C12 115.1(6) . . ?
C10 C11 C13 109.2(6) . . ?
C12 C11 H11 108.6 . . ?
C12 C11 C13 106.6(6) . . ?
C13 C11 H11 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 108.1 . . ?
C6 C14 C15 113.6(5) . . ?
C6 C14 C16 111.1(5) . . ?
C15 C14 H14 108.1 . . ?
C15 C14 C16 107.6(5) . . ?
C16 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 123.1(4) . . ?
C24 C19 N2 119.0(4) . . ?
C24 C19 C20 117.9(4) . . ?
C19 C20 C25 121.6(4) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 C25 118.7(5) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(5) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 121.4(4) . . ?
C23 C24 C19 119.9(4) . . ?
C23 C24 C28 118.7(4) . . ?
C20 C25 H25 108.1 . . ?
C20 C25 C26 111.9(5) . . ?
C20 C25 C27 110.6(5) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 109.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.4 . . ?
C24 C28 C29 112.1(5) . . ?
C29 C28 H28 107.4 . . ?
C30 C28 C24 112.6(5) . . ?
C30 C28 H28 107.4 . . ?
C30 C28 C29 109.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Be1 117.6(4) . . ?
C32 C31 Li1 75.4(4) . . ?
C36 C31 C32 114.1(4) . . ?
C36 C31 Be1 128.0(4) . . ?
C36 C31 Li1 75.4(4) . . ?
Be1 C31 Li1 112.5(4) . . ?
C31 C32 H32 118.5 . . ?
C31 C32 Li1 70.0(4) . . ?
C33 C32 C31 122.9(6) . . ?
C33 C32 H32 118.5 . . ?
C33 C32 Li1 80.0(4) . . ?
Li1 C32 H32 122.7 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 Li1 67.5(4) . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 Li1 77.8(4) . . ?
Li1 C33 H33 126.5 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 Li1 71.6(4) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 Li1 72.3(4) . . ?
Li1 C34 H34 128.3 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 Li1 77.0(4) . . ?
C36 C35 H35 120.6 . . ?
C36 C35 Li1 66.7(4) . . ?
Li1 C35 H35 127.5 . . ?
C31 C36 C35 123.9(6) . . ?
C31 C36 H36 118.0 . . ?
C31 C36 Li1 70.2(4) . . ?
C35 C36 H36 118.0 . . ?
C35 C36 Li1 80.7(4) . . ?
Li1 C36 H36 122.1 . . ?
N1 Be1 C31 115.0(4) . . ?
N2 Be1 N1 126.4(4) . . ?
N2 Be1 C31 118.4(4) . . ?
C5 Li1 C6 33.2(2) . . ?
C5 Li1 C33 125.1(5) . . ?
C5 Li1 C34 146.5(4) . . ?
C5 Li1 C35 129.2(4) . . ?
C6 Li1 C33 153.4(4) . . ?
C6 Li1 C34 150.7(5) . . ?
C6 Li1 C35 120.1(5) . . ?
C7 Li1 C5 58.7(3) . . ?
C7 Li1 C6 32.8(2) . . ?
C7 Li1 C10 68.2(3) . . ?
C7 Li1 C33 172.9(5) . . ?
C7 Li1 C34 149.3(5) . . ?
C7 Li1 C35 128.3(5) . . ?
C8 Li1 C5 68.9(3) . . ?
C8 Li1 C6 58.1(3) . . ?
C8 Li1 C7 31.9(3) . . ?
C8 Li1 C10 58.3(3) . . ?
C8 Li1 C33 141.6(5) . . ?
C8 Li1 C34 143.9(4) . . ?
C8 Li1 C35 148.6(5) . . ?
C9 Li1 C5 58.7(3) . . ?
C9 Li1 C6 68.4(3) . . ?
C9 Li1 C7 57.4(3) . . ?
C9 Li1 C8 32.5(3) . . ?
C9 Li1 C10 32.7(2) . . ?
C9 Li1 C33 118.3(5) . . ?
C9 Li1 C34 140.9(5) . . ?
C9 Li1 C35 171.3(5) . . ?
C10 Li1 C5 33.0(2) . . ?
C10 Li1 C6 58.7(3) . . ?
C10 Li1 C33 111.5(5) . . ?
C10 Li1 C34 142.1(5) . . ?
C10 Li1 C35 151.7(5) . . ?
C31 Li1 C5 77.0(3) . . ?
C31 Li1 C6 93.9(4) . . ?
C31 Li1 C7 126.4(4) . . ?
C31 Li1 C8 145.8(5) . . ?
C31 Li1 C9 123.2(5) . . ?
C31 Li1 C10 91.4(4) . . ?
C31 Li1 C32 34.7(2) . . ?
C31 Li1 C33 60.4(3) . . ?
C31 Li1 C34 69.8(3) . . ?
C31 Li1 C35 60.4(3) . . ?
C31 Li1 C36 34.4(2) . . ?
C32 Li1 C5 93.3(4) . . ?
C32 Li1 C6 121.3(4) . . ?
C32 Li1 C7 152.1(5) . . ?
C32 Li1 C8 143.2(5) . . ?
C32 Li1 C9 110.7(5) . . ?
C32 Li1 C10 88.9(4) . . ?
C32 Li1 C33 32.5(2) . . ?
C32 Li1 C34 56.6(3) . . ?
C32 Li1 C35 67.3(3) . . ?
C33 Li1 C34 30.6(3) . . ?
C33 Li1 C35 55.3(3) . . ?
C35 Li1 C34 30.6(2) . . ?
C36 Li1 C5 96.8(4) . . ?
C36 Li1 C6 96.0(4) . . ?
C36 Li1 C7 119.3(5) . . ?
C36 Li1 C8 151.2(5) . . ?
C36 Li1 C9 154.2(5) . . ?
C36 Li1 C10 121.7(4) . . ?
C36 Li1 C32 58.9(3) . . ?
C36 Li1 C33 67.1(3) . . ?
C36 Li1 C34 56.7(3) . . ?
C36 Li1 C35 32.6(2) . . ?
N3 Si3 C37 113.99(19) . . ?
N3 Si3 C39 112.7(2) . . ?
N3 Si3 C40 110.3(2) . . ?
C39 Si3 C37 104.4(2) . . ?
C40 Si3 C37 103.8(2) . . ?
C40 Si3 C39 111.2(2) . . ?
N4 Si4 C38 111.9(2) . . ?
N4 Si4 C53 113.5(2) . . ?
N4 Si4 C54 111.7(2) . . ?
C38 Si4 C53 106.0(2) . . ?
C38 Si4 C54 106.1(3) . . ?
C54 Si4 C53 107.1(3) . . ?
C41 N3 Si3 118.0(3) . . ?
C41 N3 Be2 117.0(3) . . ?
Be2 N3 Si3 124.5(3) . . ?
C55 N4 Si4 119.0(3) . . ?
C55 N4 Be2 114.5(3) . . ?
Be2 N4 Si4 126.4(3) . . ?
Si3 C37 H37A 107.9 . . ?
Si3 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 Si3 117.5(3) . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
Si4 C38 H38A 108.3 . . ?
Si4 C38 H38B 108.3 . . ?
C37 C38 Si4 115.9(3) . . ?
C37 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N3 121.7(4) . . ?
C46 C41 N3 120.1(4) . . ?
C46 C41 C42 118.1(4) . . ?
C41 C42 C47 122.5(4) . . ?
C43 C42 C41 119.2(4) . . ?
C43 C42 C47 118.2(4) . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.1(4) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.7(5) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C50 120.6(4) . . ?
C45 C46 C41 120.2(4) . . ?
C45 C46 C50 119.2(4) . . ?
C42 C47 H47 107.8 . . ?
C42 C47 C48 111.4(4) . . ?
C42 C47 C49 112.2(4) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 109.6(4) . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50 107.0 . . ?
C46 C50 C52 114.0(5) . . ?
C51 C50 C46 111.4(5) . . ?
C51 C50 H50 107.0 . . ?
C51 C50 C52 110.0(5) . . ?
C52 C50 H50 107.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N4 C55 C56 120.7(4) . . ?
N4 C55 C60 121.5(4) . . ?
N4 C55 Li2 121.1(4) . . ?
C56 C55 Li2 73.6(3) . . ?
C60 C55 C56 117.7(4) . . ?
C60 C55 Li2 72.4(4) . . ?
C55 C56 C61 121.8(4) . . ?
C55 C56 Li2 72.9(3) . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 C61 118.3(4) . . ?
C57 C56 Li2 72.5(3) . . ?
C61 C56 Li2 127.3(5) . . ?
C56 C57 H57 119.2 . . ?
C56 C57 Li2 74.6(3) . . ?
C58 C57 C56 121.6(4) . . ?
C58 C57 H57 119.2 . . ?
C58 C57 Li2 73.2(4) . . ?
Li2 C57 H57 124.7 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 Li2 73.8(4) . . ?
C59 C58 C57 118.9(4) . . ?
C59 C58 H58 120.5 . . ?
C59 C58 Li2 73.3(4) . . ?
Li2 C58 H58 123.9 . . ?
C58 C59 H59 118.8 . . ?
C58 C59 C60 122.3(5) . . ?
C58 C59 Li2 74.2(4) . . ?
C60 C59 H59 118.8 . . ?
C60 C59 Li2 74.1(4) . . ?
Li2 C59 H59 124.5 . . ?
C55 C60 C64 121.5(4) . . ?
C55 C60 Li2 73.8(4) . . ?
C59 C60 C55 119.5(4) . . ?
C59 C60 C64 118.9(4) . . ?
C59 C60 Li2 72.5(4) . . ?
C64 C60 Li2 126.4(5) . . ?
C56 C61 H61 107.8 . . ?
C56 C61 C63 114.4(5) . . ?
C62 C61 C56 110.5(6) . . ?
C62 C61 H61 107.8 . . ?
C62 C61 C63 108.3(6) . . ?
C63 C61 H61 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64 107.7 . . ?
C60 C64 C65 111.5(6) . . ?
C60 C64 C66 113.4(6) . . ?
C65 C64 H64 107.7 . . ?
C65 C64 C66 108.6(6) . . ?
C66 C64 H64 107.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 113.4(4) . . ?
C68 C67 Be2 128.8(4) . . ?
C68 C67 Li2 76.2(4) . . ?
C72 C67 Be2 117.5(4) . . ?
C72 C67 Li2 73.2(4) . . ?
Be2 C67 Li2 112.7(4) . . ?
C67 C68 H68 117.9 . . ?
C67 C68 C69 124.2(6) . . ?
C67 C68 Li2 69.6(4) . . ?
C69 C68 H68 117.9 . . ?
C69 C68 Li2 78.2(4) . . ?
Li2 C68 H68 126.2 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 Li2 69.0(4) . . ?
C70 C69 C68 119.5(6) . . ?
C70 C69 H69 120.3 . . ?
C70 C69 Li2 75.1(4) . . ?
Li2 C69 H69 127.6 . . ?
C69 C70 H70 120.4 . . ?
C69 C70 Li2 72.9(4) . . ?
C71 C70 C69 119.1(5) . . ?
C71 C70 H70 120.4 . . ?
C71 C70 Li2 71.2(4) . . ?
Li2 C70 H70 127.4 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.9(6) . . ?
C70 C71 Li2 77.2(4) . . ?
C72 C71 H71 120.1 . . ?
C72 C71 Li2 68.0(4) . . ?
Li2 C71 H71 126.5 . . ?
C67 C72 H72 118.1 . . ?
C67 C72 Li2 71.5(4) . . ?
C71 C72 C67 123.8(5) . . ?
C71 C72 H72 118.1 . . ?
C71 C72 Li2 78.4(4) . . ?
Li2 C72 H72 123.4 . . ?
N3 Be2 N4 126.3(3) . . ?
N3 Be2 C67 119.3(4) . . ?
N4 Be2 C67 114.1(3) . . ?
C55 Li2 C56 33.54(18) . . ?
C55 Li2 C69 129.5(4) . . ?
C55 Li2 C70 149.1(5) . . ?
C55 Li2 C71 126.5(4) . . ?
C56 Li2 C69 154.1(5) . . ?
C56 Li2 C70 144.2(5) . . ?
C57 Li2 C55 59.6(3) . . ?
C57 Li2 C56 32.90(19) . . ?
C57 Li2 C69 170.9(5) . . ?
C57 Li2 C70 140.0(5) . . ?
C57 Li2 C71 118.2(5) . . ?
C58 Li2 C55 70.6(3) . . ?
C58 Li2 C56 59.3(3) . . ?
C58 Li2 C57 33.0(2) . . ?
C58 Li2 C60 59.4(3) . . ?
C58 Li2 C69 145.1(5) . . ?
C58 Li2 C70 140.0(4) . . ?
C58 Li2 C71 140.2(5) . . ?
C59 Li2 C55 59.9(3) . . ?
C59 Li2 C56 69.0(3) . . ?
C59 Li2 C57 58.2(3) . . ?
C59 Li2 C58 32.5(2) . . ?
C59 Li2 C60 33.4(2) . . ?
C59 Li2 C69 125.3(5) . . ?
C59 Li2 C70 145.7(5) . . ?
C59 Li2 C71 171.3(5) . . ?
C60 Li2 C55 33.73(19) . . ?
C60 Li2 C56 59.4(3) . . ?
C60 Li2 C57 69.3(3) . . ?
C60 Li2 C69 118.5(5) . . ?
C60 Li2 C70 150.5(5) . . ?
C60 Li2 C71 155.1(5) . . ?
C67 Li2 C55 77.3(3) . . ?
C67 Li2 C56 93.0(4) . . ?
C67 Li2 C57 125.2(4) . . ?
C67 Li2 C58 147.9(5) . . ?
C67 Li2 C59 126.5(5) . . ?
C67 Li2 C60 93.7(4) . . ?
C67 Li2 C68 34.2(2) . . ?
C67 Li2 C69 61.0(3) . . ?
C67 Li2 C70 71.9(3) . . ?
C67 Li2 C71 62.2(3) . . ?
C67 Li2 C72 35.3(2) . . ?
C68 Li2 C55 97.1(4) . . ?
C68 Li2 C56 123.2(4) . . ?
C68 Li2 C57 155.8(5) . . ?
C68 Li2 C58 150.7(5) . . ?
C68 Li2 C59 118.3(5) . . ?
C68 Li2 C60 95.3(4) . . ?
C68 Li2 C69 32.8(2) . . ?
C68 Li2 C70 58.2(3) . . ?
C68 Li2 C71 68.6(3) . . ?
C69 Li2 C70 31.9(3) . . ?
C71 Li2 C56 112.6(4) . . ?
C71 Li2 C69 57.0(3) . . ?
C71 Li2 C70 31.6(3) . . ?
C72 Li2 C55 94.0(4) . . ?
C72 Li2 C56 90.3(4) . . ?
C72 Li2 C57 112.1(4) . . ?
C72 Li2 C58 145.1(5) . . ?
C72 Li2 C59 153.8(5) . . ?
C72 Li2 C60 122.0(4) . . ?
C72 Li2 C68 59.2(3) . . ?
C72 Li2 C69 68.6(3) . . ?
C72 Li2 C70 58.4(3) . . ?
C72 Li2 C71 33.6(2) . . ?

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
Si1 N1 C5 C6 82.9(5) . . . . ?
Si1 N1 C5 C10 -100.6(4) . . . . ?
Si1 N1 C5 Li1 171.6(4) . . . . ?
Si1 N1 Be1 N2 14.9(7) . . . . ?
Si1 N1 Be1 C31 -169.9(3) . . . . ?
Si1 C1 C2 Si2 -73.6(5) . . . . ?
Si2 N2 C19 C20 76.2(5) . . . . ?
Si2 N2 C19 C24 -101.9(4) . . . . ?
Si2 N2 Be1 N1 35.9(6) . . . . ?
Si2 N2 Be1 C31 -139.1(4) . . . . ?
N1 Si1 C1 C2 71.6(4) . . . . ?
N1 C5 C6 C7 175.4(4) . . . . ?
N1 C5 C6 C14 -5.2(7) . . . . ?
N1 C5 C6 Li1 116.5(4) . . . . ?
N1 C5 C10 C9 -175.2(4) . . . . ?
N1 C5 C10 C11 4.8(7) . . . . ?
N1 C5 C10 Li1 -116.4(4) . . . . ?
N2 Si2 C2 C1 66.0(4) . . . . ?
N2 C19 C20 C21 -172.3(4) . . . . ?
N2 C19 C20 C25 9.2(7) . . . . ?
N2 C19 C24 C23 173.1(4) . . . . ?
N2 C19 C24 C28 -7.9(7) . . . . ?
C1 Si1 N1 C5 130.5(4) . . . . ?
C1 Si1 N1 Be1 -53.0(4) . . . . ?
C2 Si2 N2 C19 127.3(3) . . . . ?
C2 Si2 N2 Be1 -58.0(4) . . . . ?
C3 Si1 N1 C5 -109.5(4) . . . . ?
C3 Si1 N1 Be1 67.0(4) . . . . ?
C3 Si1 C1 C2 -53.2(4) . . . . ?
C4 Si1 N1 C5 11.5(4) . . . . ?
C4 Si1 N1 Be1 -172.0(4) . . . . ?
C4 Si1 C1 C2 -166.3(4) . . . . ?
C5 N1 Be1 N2 -168.4(4) . . . . ?
C5 N1 Be1 C31 6.7(6) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C5 C6 C7 Li1 -58.9(5) . . . . ?
C5 C6 C14 C15 134.6(5) . . . . ?
C5 C6 C14 C16 -104.0(5) . . . . ?
C5 C10 C11 C12 -145.4(6) . . . . ?
C5 C10 C11 C13 94.9(6) . . . . ?
C6 C5 C10 C9 1.3(7) . . . . ?
C6 C5 C10 C11 -178.7(5) . . . . ?
C6 C5 C10 Li1 60.2(4) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
C6 C7 C8 Li1 -59.4(5) . . . . ?
C7 C6 C14 C15 -46.0(7) . . . . ?
C7 C6 C14 C16 75.5(6) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C7 C8 C9 Li1 -60.0(5) . . . . ?
C8 C9 C10 C5 -0.7(8) . . . . ?
C8 C9 C10 C11 179.3(5) . . . . ?
C8 C9 C10 Li1 -59.8(6) . . . . ?
C9 C10 C11 C12 34.6(8) . . . . ?
C9 C10 C11 C13 -85.2(6) . . . . ?
C10 C5 C6 C7 -1.1(7) . . . . ?
C10 C5 C6 C14 178.3(4) . . . . ?
C10 C5 C6 Li1 -60.0(4) . . . . ?
C14 C6 C7 C8 -179.1(5) . . . . ?
C14 C6 C7 Li1 121.6(5) . . . . ?
C17 Si2 N2 C19 -112.8(4) . . . . ?
C17 Si2 N2 Be1 61.9(4) . . . . ?
C17 Si2 C2 C1 -57.3(5) . . . . ?
C18 Si2 N2 C19 11.0(4) . . . . ?
C18 Si2 N2 Be1 -174.3(4) . . . . ?
C18 Si2 C2 C1 -173.6(4) . . . . ?
C19 N2 Be1 N1 -149.4(4) . . . . ?
C19 N2 Be1 C31 35.7(6) . . . . ?
C19 C20 C21 C22 -2.0(8) . . . . ?
C19 C20 C25 C26 -115.1(6) . . . . ?
C19 C20 C25 C27 122.1(5) . . . . ?
C19 C24 C28 C29 -112.7(6) . . . . ?
C19 C24 C28 C30 123.1(5) . . . . ?
C20 C19 C24 C23 -5.1(7) . . . . ?
C20 C19 C24 C28 173.9(5) . . . . ?
C20 C21 C22 C23 -2.7(8) . . . . ?
C21 C20 C25 C26 66.3(7) . . . . ?
C21 C20 C25 C27 -56.5(7) . . . . ?
C21 C22 C23 C24 3.5(8) . . . . ?
C22 C23 C24 C19 0.5(8) . . . . ?
C22 C23 C24 C28 -178.6(5) . . . . ?
C23 C24 C28 C29 66.3(7) . . . . ?
C23 C24 C28 C30 -57.8(7) . . . . ?
C24 C19 C20 C21 5.9(7) . . . . ?
C24 C19 C20 C25 -172.7(5) . . . . ?
C25 C20 C21 C22 176.5(5) . . . . ?
C31 C32 C33 C34 1.6(9) . . . . ?
C31 C32 C33 Li1 -58.1(5) . . . . ?
C32 C31 C36 C35 2.9(7) . . . . ?
C32 C31 C36 Li1 66.3(5) . . . . ?
C32 C31 Be1 N1 -89.8(5) . . . . ?
C32 C31 Be1 N2 85.7(5) . . . . ?
C32 C33 C34 C35 1.1(9) . . . . ?
C32 C33 C34 Li1 -54.7(5) . . . . ?
C33 C34 C35 C36 -1.6(9) . . . . ?
C33 C34 C35 Li1 -55.5(6) . . . . ?
C34 C35 C36 C31 -0.5(9) . . . . ?
C34 C35 C36 Li1 -59.0(6) . . . . ?
C36 C31 C32 C33 -3.5(7) . . . . ?
C36 C31 C32 Li1 -66.3(5) . . . . ?
C36 C31 Be1 N1 83.6(6) . . . . ?
C36 C31 Be1 N2 -100.9(6) . . . . ?
Be1 N1 C5 C6 -94.0(5) . . . . ?
Be1 N1 C5 C10 82.4(5) . . . . ?
Be1 N1 C5 Li1 -5.3(6) . . . . ?
Be1 N2 C19 C20 -99.0(5) . . . . ?
Be1 N2 C19 C24 82.9(5) . . . . ?
Be1 C31 C32 C33 170.9(5) . . . . ?
Be1 C31 C32 Li1 108.1(4) . . . . ?
Be1 C31 C36 C35 -170.7(5) . . . . ?
Be1 C31 C36 Li1 -107.4(5) . . . . ?
Li1 C5 C6 C7 58.9(5) . . . . ?
Li1 C5 C6 C14 -121.7(5) . . . . ?
Li1 C5 C10 C9 -58.8(5) . . . . ?
Li1 C5 C10 C11 121.2(6) . . . . ?
Li1 C6 C7 C8 59.3(5) . . . . ?
Li1 C6 C14 C15 42.7(7) . . . . ?
Li1 C6 C14 C16 164.2(4) . . . . ?
Li1 C7 C8 C9 59.6(5) . . . . ?
Li1 C8 C9 C10 59.9(5) . . . . ?
Li1 C9 C10 C5 59.1(5) . . . . ?
Li1 C9 C10 C11 -120.9(6) . . . . ?
Li1 C10 C11 C12 -54.1(7) . . . . ?
Li1 C10 C11 C13 -173.9(5) . . . . ?
Li1 C31 C32 C33 62.8(6) . . . . ?
Li1 C31 C36 C35 -63.4(6) . . . . ?
Li1 C31 Be1 N1 -5.1(6) . . . . ?
Li1 C31 Be1 N2 170.4(4) . . . . ?
Li1 C32 C33 C34 59.7(6) . . . . ?
Li1 C33 C34 C35 55.8(6) . . . . ?
Li1 C34 C35 C36 53.8(5) . . . . ?
Li1 C35 C36 C31 58.5(5) . . . . ?
Si3 N3 C41 C42 -75.1(4) . . . . ?
Si3 N3 C41 C46 102.6(4) . . . . ?
Si3 N3 Be2 N4 -37.2(6) . . . . ?
Si3 N3 Be2 C67 136.2(3) . . . . ?
Si3 C37 C38 Si4 73.8(4) . . . . ?
Si4 N4 C55 C56 98.0(4) . . . . ?
Si4 N4 C55 C60 -86.0(5) . . . . ?
Si4 N4 C55 Li2 -173.5(3) . . . . ?
Si4 N4 Be2 N3 -15.2(6) . . . . ?
Si4 N4 Be2 C67 171.1(3) . . . . ?
N3 Si3 C37 C38 -66.0(4) . . . . ?
N3 C41 C42 C43 175.0(4) . . . . ?
N3 C41 C42 C47 -5.0(6) . . . . ?
N3 C41 C46 C45 -175.4(4) . . . . ?
N3 C41 C46 C50 5.6(6) . . . . ?
N4 Si4 C38 C37 -73.4(4) . . . . ?
N4 C55 C56 C57 174.1(4) . . . . ?
N4 C55 C56 C61 -6.8(7) . . . . ?
N4 C55 C56 Li2 116.8(4) . . . . ?
N4 C55 C60 C59 -174.7(4) . . . . ?
N4 C55 C60 C64 6.9(7) . . . . ?
N4 C55 C60 Li2 -116.2(4) . . . . ?
C37 Si3 N3 C41 -130.7(3) . . . . ?
C37 Si3 N3 Be2 58.6(4) . . . . ?
C38 Si4 N4 C55 -128.0(3) . . . . ?
C38 Si4 N4 Be2 55.2(4) . . . . ?
C39 Si3 N3 C41 110.5(3) . . . . ?
C39 Si3 N3 Be2 -60.2(4) . . . . ?
C39 Si3 C37 C38 57.4(4) . . . . ?
C40 Si3 N3 C41 -14.4(4) . . . . ?
C40 Si3 N3 Be2 174.9(3) . . . . ?
C40 Si3 C37 C38 174.0(4) . . . . ?
C41 N3 Be2 N4 152.0(4) . . . . ?
C41 N3 Be2 C67 -34.6(5) . . . . ?
C41 C42 C43 C44 0.9(8) . . . . ?
C41 C42 C47 C48 -123.7(5) . . . . ?
C41 C42 C47 C49 112.9(5) . . . . ?
C41 C46 C50 C51 92.1(6) . . . . ?
C41 C46 C50 C52 -142.7(6) . . . . ?
C42 C41 C46 C45 2.4(6) . . . . ?
C42 C41 C46 C50 -176.6(4) . . . . ?
C42 C43 C44 C45 1.3(8) . . . . ?
C43 C42 C47 C48 56.3(6) . . . . ?
C43 C42 C47 C49 -67.1(6) . . . . ?
C43 C44 C45 C46 -1.7(9) . . . . ?
C44 C45 C46 C41 -0.2(8) . . . . ?
C44 C45 C46 C50 178.8(5) . . . . ?
C45 C46 C50 C51 -86.9(7) . . . . ?
C45 C46 C50 C52 38.3(7) . . . . ?
C46 C41 C42 C43 -2.7(6) . . . . ?
C46 C41 C42 C47 177.3(4) . . . . ?
C47 C42 C43 C44 -179.1(5) . . . . ?
C53 Si4 N4 C55 112.1(3) . . . . ?
C53 Si4 N4 Be2 -64.7(4) . . . . ?
C53 Si4 C38 C37 50.9(4) . . . . ?
C54 Si4 N4 C55 -9.2(4) . . . . ?
C54 Si4 N4 Be2 174.0(4) . . . . ?
C54 Si4 C38 C37 164.6(4) . . . . ?
C55 N4 Be2 N3 167.9(4) . . . . ?
C55 N4 Be2 C67 -5.8(5) . . . . ?
C55 C56 C57 C58 1.0(7) . . . . ?
C55 C56 C57 Li2 -57.5(5) . . . . ?
C55 C56 C61 C62 -97.0(6) . . . . ?
C55 C56 C61 C63 140.6(5) . . . . ?
C55 C60 C64 C65 100.9(6) . . . . ?
C55 C60 C64 C66 -136.1(6) . . . . ?
C56 C55 C60 C59 1.5(7) . . . . ?
C56 C55 C60 C64 -176.9(5) . . . . ?
C56 C55 C60 Li2 59.9(4) . . . . ?
C56 C57 C58 C59 0.7(8) . . . . ?
C56 C57 C58 Li2 -59.2(5) . . . . ?
C57 C56 C61 C62 82.0(6) . . . . ?
C57 C56 C61 C63 -40.4(8) . . . . ?
C57 C58 C59 C60 -1.3(8) . . . . ?
C57 C58 C59 Li2 -60.1(5) . . . . ?
C58 C59 C60 C55 0.2(8) . . . . ?
C58 C59 C60 C64 178.6(6) . . . . ?
C58 C59 C60 Li2 -58.9(6) . . . . ?
C59 C60 C64 C65 -77.5(7) . . . . ?
C59 C60 C64 C66 45.5(8) . . . . ?
C60 C55 C56 C57 -2.0(6) . . . . ?
C60 C55 C56 C61 177.0(5) . . . . ?
C60 C55 C56 Li2 -59.3(4) . . . . ?
C61 C56 C57 C58 -178.0(5) . . . . ?
C61 C56 C57 Li2 123.5(5) . . . . ?
C67 C68 C69 C70 2.7(9) . . . . ?
C67 C68 C69 Li2 -55.1(6) . . . . ?
C68 C67 C72 C71 4.9(7) . . . . ?
C68 C67 C72 Li2 66.3(4) . . . . ?
C68 C67 Be2 N3 101.1(5) . . . . ?
C68 C67 Be2 N4 -84.7(6) . . . . ?
C68 C69 C70 C71 1.4(9) . . . . ?
C68 C69 C70 Li2 -54.8(6) . . . . ?
C69 C70 C71 C72 -2.0(9) . . . . ?
C69 C70 C71 Li2 -57.0(6) . . . . ?
C70 C71 C72 C67 -1.3(9) . . . . ?
C70 C71 C72 Li2 -59.5(6) . . . . ?
C72 C67 C68 C69 -5.6(8) . . . . ?
C72 C67 C68 Li2 -64.5(4) . . . . ?
C72 C67 Be2 N3 -86.5(5) . . . . ?
C72 C67 Be2 N4 87.7(5) . . . . ?
Be2 N3 C41 C42 96.3(5) . . . . ?
Be2 N3 C41 C46 -86.0(5) . . . . ?
Be2 N4 C55 C56 -84.9(5) . . . . ?
Be2 N4 C55 C60 91.1(5) . . . . ?
Be2 N4 C55 Li2 3.6(5) . . . . ?
Be2 C67 C68 C69 167.0(5) . . . . ?
Be2 C67 C68 Li2 108.1(5) . . . . ?
Be2 C67 C72 C71 -168.6(5) . . . . ?
Be2 C67 C72 Li2 -107.3(4) . . . . ?
Li2 C55 C56 C57 57.3(5) . . . . ?
Li2 C55 C56 C61 -123.7(5) . . . . ?
Li2 C55 C60 C59 -58.5(5) . . . . ?
Li2 C55 C60 C64 123.2(6) . . . . ?
Li2 C56 C57 C58 58.5(5) . . . . ?
Li2 C56 C61 C62 170.9(5) . . . . ?
Li2 C56 C61 C63 48.5(7) . . . . ?
Li2 C57 C58 C59 59.8(5) . . . . ?
Li2 C58 C59 C60 58.9(5) . . . . ?
Li2 C59 C60 C55 59.1(5) . . . . ?
Li2 C59 C60 C64 -122.5(6) . . . . ?
Li2 C60 C64 C65 -166.4(5) . . . . ?
Li2 C60 C64 C66 -43.4(7) . . . . ?
Li2 C67 C68 C69 58.9(6) . . . . ?
Li2 C67 C72 C71 -61.3(6) . . . . ?
Li2 C67 Be2 N3 -168.7(4) . . . . ?
Li2 C67 Be2 N4 5.5(5) . . . . ?
Li2 C68 C69 C70 57.8(6) . . . . ?
Li2 C69 C70 C71 56.2(6) . . . . ?
Li2 C70 C71 C72 55.0(5) . . . . ?
Li2 C71 C72 C67 58.1(5) . . . . ?

#===end

# start Validation Reply Form
_vrf_PLAT987_s22msh64            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Flack is not >> 0 [0.066(18)]
;
# end Validation Reply Form

####################################################################### 
# 
# 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_s22msh75
_database_code_depnum_ccdc_archive 'CCDC 2206121'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H55 Be N2 Na Si2'
_chemical_formula_sum            'C36 H55 Be N2 Na Si2'
_chemical_formula_weight         604.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.5743(4)
_cell_length_b                   11.9001(3)
_cell_length_c                   16.6826(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3687.46(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8508
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.3590
_cell_measurement_theta_min      4.3990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.056
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.649
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5749
_reflns_number_total             6374
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
The gross structure is dominated by 1-D polymers that assemble along the 
a-axis and which, in turn, generate channels along b. 
Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(3)
 0.48(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C25(H25), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C21(H21), C22(H22), C23(H23), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36)
3.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50346(4) 0.98407(5) 0.51594(5) 0.02595(15) Uani 1 1 d . . . . .
Si2 Si 0.36168(4) 0.78529(6) 0.60054(5) 0.02650(15) Uani 1 1 d . . . . .
Na1 Na 0.68916(6) 0.62450(10) 0.47197(9) 0.0408(3) Uani 1 1 d . . . . .
N1 N 0.53791(11) 0.84824(16) 0.51215(14) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.40734(12) 0.71628(17) 0.52550(14) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.43858(16) 1.0017(2) 0.6008(2) 0.0340(6) Uani 1 1 d . . . . .
H1A H 0.4620 0.9740 0.6503 0.041 Uiso 1 1 calc R U . . .
H1B H 0.4296 1.0831 0.6080 0.041 Uiso 1 1 calc R U . . .
C2 C 0.36522(16) 0.9422(2) 0.5925(2) 0.0339(6) Uani 1 1 d . . . . .
H2A H 0.3448 0.9632 0.5398 0.041 Uiso 1 1 calc R U . . .
H2B H 0.3328 0.9734 0.6340 0.041 Uiso 1 1 calc R U . . .
C3 C 0.45358(18) 1.0309(3) 0.4236(2) 0.0385(7) Uani 1 1 d . . . . .
H3A H 0.4076 0.9907 0.4201 0.058 Uiso 1 1 calc R U . . .
H3B H 0.4826 1.0144 0.3760 0.058 Uiso 1 1 calc R U . . .
H3C H 0.4445 1.1119 0.4266 0.058 Uiso 1 1 calc R U . . .
C4 C 0.57712(18) 1.0911(2) 0.5310(2) 0.0400(8) Uani 1 1 d . . . . .
H4A H 0.6165 1.0761 0.4933 0.060 Uiso 1 1 calc R U . . .
H4B H 0.5953 1.0861 0.5860 0.060 Uiso 1 1 calc R U . . .
H4C H 0.5579 1.1666 0.5214 0.060 Uiso 1 1 calc R U . . .
C5 C 0.61430(13) 0.8395(2) 0.50719(17) 0.0231(5) Uani 1 1 d . . . . .
C6 C 0.65030(15) 0.8498(2) 0.43319(18) 0.0274(6) Uani 1 1 d . . . . .
C7 C 0.72598(16) 0.8479(2) 0.4315(2) 0.0322(6) Uani 1 1 d . . . . .
H7 H 0.7502 0.8557 0.3816 0.039 Uiso 1 1 calc R U . . .
C8 C 0.76591(15) 0.8348(2) 0.5007(2) 0.0341(7) Uani 1 1 d . . . . .
H8 H 0.8170 0.8361 0.4987 0.041 Uiso 1 1 calc R U . . .
C9 C 0.73088(15) 0.8197(2) 0.5726(2) 0.0330(6) Uani 1 1 d . . . . .
H9 H 0.7584 0.8085 0.6199 0.040 Uiso 1 1 calc R U . . .
C10 C 0.65534(15) 0.8207(2) 0.57783(18) 0.0280(6) Uani 1 1 d . . . . .
C11 C 0.62027(19) 0.8064(3) 0.65905(19) 0.0394(7) Uani 1 1 d . . . . .
H11 H 0.5687 0.7857 0.6499 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6543(2) 0.7140(4) 0.7110(2) 0.0534(10) Uani 1 1 d . . . . .
H12A H 0.7017 0.7389 0.7298 0.080 Uiso 1 1 calc R U . . .
H12B H 0.6598 0.6453 0.6791 0.080 Uiso 1 1 calc R U . . .
H12C H 0.6232 0.6987 0.7572 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6215(3) 0.9154(4) 0.7063(3) 0.0688(13) Uani 1 1 d . . . . .
H13A H 0.5939 0.9728 0.6776 0.103 Uiso 1 1 calc R U . . .
H13B H 0.6714 0.9408 0.7127 0.103 Uiso 1 1 calc R U . . .
H13C H 0.6001 0.9030 0.7593 0.103 Uiso 1 1 calc R U . . .
C14 C 0.61034(17) 0.8663(3) 0.35499(18) 0.0332(6) Uani 1 1 d . . . . .
H14 H 0.5577 0.8588 0.3663 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6301(2) 0.7792(3) 0.2913(2) 0.0502(9) Uani 1 1 d . . . . .
H15A H 0.6223 0.7035 0.3128 0.075 Uiso 1 1 calc R U . . .
H15B H 0.6808 0.7880 0.2764 0.075 Uiso 1 1 calc R U . . .
H15C H 0.5998 0.7901 0.2438 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6233(2) 0.9848(3) 0.3212(2) 0.0502(9) Uani 1 1 d . . . . .
H16A H 0.6731 0.9910 0.3025 0.075 Uiso 1 1 calc R U . . .
H16B H 0.6146 1.0406 0.3633 0.075 Uiso 1 1 calc R U . . .
H16C H 0.5904 0.9983 0.2763 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3985(2) 0.7499(3) 0.7030(2) 0.0390(7) Uani 1 1 d . . . . .
H17A H 0.4493 0.7717 0.7058 0.059 Uiso 1 1 calc R U . . .
H17B H 0.3941 0.6689 0.7123 0.059 Uiso 1 1 calc R U . . .
H17C H 0.3712 0.7908 0.7439 0.059 Uiso 1 1 calc R U . . .
C18 C 0.26285(16) 0.7528(3) 0.5968(2) 0.0413(7) Uani 1 1 d . . . . .
H18A H 0.2560 0.6724 0.5864 0.062 Uiso 1 1 calc R U . . .
H18B H 0.2403 0.7964 0.5538 0.062 Uiso 1 1 calc R U . . .
H18C H 0.2406 0.7725 0.6481 0.062 Uiso 1 1 calc R U . . .
C19 C 0.37264(13) 0.6307(2) 0.48023(19) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.36548(14) 0.5191(2) 0.5086(2) 0.0334(6) Uani 1 1 d . . . . .
C21 C 0.33297(17) 0.4387(3) 0.4591(2) 0.0404(8) Uani 1 1 d . . . . .
H21 H 0.3292 0.3635 0.4778 0.048 Uiso 1 1 calc R U . . .
C22 C 0.30642(19) 0.4647(3) 0.3847(2) 0.0484(9) Uani 1 1 d . . . . .
H22 H 0.2835 0.4087 0.3532 0.058 Uiso 1 1 calc R U . . .
C23 C 0.31334(19) 0.5730(3) 0.3561(2) 0.0461(8) Uani 1 1 d . . . . .
H23 H 0.2950 0.5915 0.3046 0.055 Uiso 1 1 calc R U . . .
C24 C 0.34715(17) 0.6553(3) 0.40233(19) 0.0354(7) Uani 1 1 d . . . . .
C25 C 0.39376(18) 0.4823(2) 0.5894(2) 0.0412(8) Uani 1 1 d . . . . .
H25 H 0.4268 0.5424 0.6095 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3331(2) 0.4679(3) 0.6513(3) 0.0511(9) Uani 1 1 d . . . . .
H26A H 0.3003 0.4085 0.6335 0.077 Uiso 1 1 calc R U . . .
H26B H 0.3066 0.5387 0.6566 0.077 Uiso 1 1 calc R U . . .
H26C H 0.3539 0.4474 0.7033 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4368(2) 0.3725(3) 0.5849(3) 0.0570(11) Uani 1 1 d . . . . .
H27A H 0.4703 0.3759 0.5395 0.085 Uiso 1 1 calc R U . . .
H27B H 0.4037 0.3092 0.5775 0.085 Uiso 1 1 calc R U . . .
H27C H 0.4640 0.3622 0.6347 0.085 Uiso 1 1 calc R U . . .
C28 C 0.3575(2) 0.7716(3) 0.3657(2) 0.0455(8) Uani 1 1 d . . . . .
H28 H 0.3858 0.8173 0.4048 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4007(3) 0.7667(4) 0.2880(3) 0.0654(12) Uani 1 1 d . . . . .
H29A H 0.3727 0.7271 0.2469 0.098 Uiso 1 1 calc R U . . .
H29B H 0.4459 0.7265 0.2974 0.098 Uiso 1 1 calc R U . . .
H29C H 0.4111 0.8432 0.2697 0.098 Uiso 1 1 calc R U . . .
C30 C 0.2861(3) 0.8317(4) 0.3522(3) 0.0693(13) Uani 1 1 d . . . . .
H30A H 0.2609 0.8400 0.4035 0.104 Uiso 1 1 calc R U . . .
H30B H 0.2563 0.7878 0.3153 0.104 Uiso 1 1 calc R U . . .
H30C H 0.2951 0.9062 0.3292 0.104 Uiso 1 1 calc R U . . .
C31 C 0.54223(14) 0.6046(2) 0.4878(2) 0.0301(6) Uani 1 1 d . . . . .
C32 C 0.57473(16) 0.5468(3) 0.5516(2) 0.0377(7) Uani 1 1 d . . . . .
H32 H 0.5685 0.5760 0.6042 0.045 Uiso 1 1 calc R U . . .
C33 C 0.61560(19) 0.4491(3) 0.5428(3) 0.0500(10) Uani 1 1 d . . . . .
H33 H 0.6369 0.4143 0.5882 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6247(2) 0.4039(3) 0.4676(3) 0.0551(11) Uani 1 1 d . . . . .
H34 H 0.6533 0.3384 0.4603 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5921(2) 0.4545(4) 0.4029(3) 0.0579(10) Uani 1 1 d . . . . .
H35 H 0.5974 0.4229 0.3509 0.069 Uiso 1 1 calc R U . . .
C36 C 0.55109(19) 0.5523(3) 0.4133(2) 0.0430(8) Uani 1 1 d . . . . .
H36 H 0.5283 0.5846 0.3678 0.052 Uiso 1 1 calc R U . . .
Be1 Be 0.49341(17) 0.7301(3) 0.5080(2) 0.0234(6) 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
Si1 N1 1.740(2) . ?
Si1 C1 1.871(3) . ?
Si1 C3 1.882(3) . ?
Si1 C4 1.886(3) . ?
Si2 N2 1.721(2) . ?
Si2 C2 1.873(3) . ?
Si2 C17 1.888(3) . ?
Si2 C18 1.877(3) . ?
Na1 C6 2.851(3) . ?
Na1 C7 2.826(3) . ?
Na1 C8 2.920(3) . ?
Na1 C9 2.970(3) . ?
Na1 C21 2.783(3) 3_565 ?
Na1 C22 2.826(4) 3_565 ?
Na1 C31 2.752(3) . ?
Na1 C32 2.672(3) . ?
Na1 C33 2.760(4) . ?
Na1 C34 2.886(4) . ?
Na1 C35 2.945(4) . ?
Na1 C36 2.876(4) . ?
N1 C5 1.425(3) . ?
N1 Be1 1.633(4) . ?
N2 C19 1.422(3) . ?
N2 Be1 1.633(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.542(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.409(4) . ?
C5 C10 1.421(4) . ?
C6 C7 1.406(4) . ?
C6 C14 1.514(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(4) . ?
C10 C11 1.513(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.536(5) . ?
C11 C13 1.519(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.530(4) . ?
C14 C16 1.537(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.416(4) . ?
C19 C24 1.414(4) . ?
C20 C21 1.401(5) . ?
C20 C25 1.512(5) . ?
C21 Na1 2.783(3) 3_465 ?
C21 H21 0.9500 . ?
C21 C22 1.371(6) . ?
C22 Na1 2.826(4) 3_465 ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(5) . ?
C24 C28 1.524(5) . ?
C25 H25 1.0000 . ?
C25 C26 1.537(5) . ?
C25 C27 1.535(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.525(6) . ?
C28 C30 1.524(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.404(5) . ?
C31 C36 1.400(5) . ?
C31 Be1 1.779(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(5) . ?
C36 H36 0.9500 . ?

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 C1 111.64(12) . . ?
N1 Si1 C3 115.24(14) . . ?
N1 Si1 C4 111.43(13) . . ?
C1 Si1 C3 105.61(15) . . ?
C1 Si1 C4 106.91(15) . . ?
C3 Si1 C4 105.44(16) . . ?
N2 Si2 C2 113.97(13) . . ?
N2 Si2 C17 111.93(14) . . ?
N2 Si2 C18 111.05(14) . . ?
C2 Si2 C17 105.93(16) . . ?
C2 Si2 C18 103.73(14) . . ?
C18 Si2 C17 109.80(17) . . ?
C6 Na1 C8 49.82(8) . . ?
C6 Na1 C9 57.22(9) . . ?
C6 Na1 C34 138.14(11) . . ?
C6 Na1 C35 113.73(12) . . ?
C6 Na1 C36 88.73(10) . . ?
C7 Na1 C6 28.67(8) . . ?
C7 Na1 C8 27.75(9) . . ?
C7 Na1 C9 48.42(10) . . ?
C7 Na1 C34 161.74(13) . . ?
C7 Na1 C35 134.49(13) . . ?
C7 Na1 C36 114.53(11) . . ?
C8 Na1 C9 27.03(9) . . ?
C8 Na1 C35 162.19(13) . . ?
C21 Na1 C6 118.65(10) 3_565 . ?
C21 Na1 C7 90.20(10) 3_565 . ?
C21 Na1 C8 77.02(9) 3_565 . ?
C21 Na1 C9 90.25(10) 3_565 . ?
C21 Na1 C22 28.28(11) 3_565 3_565 ?
C21 Na1 C34 98.64(10) 3_565 . ?
C21 Na1 C35 111.83(12) 3_565 . ?
C21 Na1 C36 138.50(11) 3_565 . ?
C22 Na1 C6 115.56(10) 3_565 . ?
C22 Na1 C7 92.50(10) 3_565 . ?
C22 Na1 C8 91.72(11) 3_565 . ?
C22 Na1 C9 112.58(12) 3_565 . ?
C22 Na1 C34 87.98(12) 3_565 . ?
C22 Na1 C35 90.70(13) 3_565 . ?
C22 Na1 C36 113.56(13) 3_565 . ?
C31 Na1 C6 81.47(9) . . ?
C31 Na1 C7 110.11(9) . . ?
C31 Na1 C8 122.84(9) . . ?
C31 Na1 C9 105.77(9) . . ?
C31 Na1 C21 159.37(10) . 3_565 ?
C31 Na1 C22 141.38(12) . 3_565 ?
C31 Na1 C33 53.33(10) . . ?
C31 Na1 C34 60.86(9) . . ?
C31 Na1 C35 51.05(10) . . ?
C31 Na1 C36 28.70(10) . . ?
C32 Na1 C6 103.71(10) . . ?
C32 Na1 C7 129.55(10) . . ?
C32 Na1 C8 127.12(11) . . ?
C32 Na1 C9 101.37(11) . . ?
C32 Na1 C21 135.09(11) . 3_565 ?
C32 Na1 C22 137.66(12) . 3_565 ?
C32 Na1 C31 29.95(10) . . ?
C32 Na1 C33 29.73(10) . . ?
C32 Na1 C34 50.81(11) . . ?
C32 Na1 C35 57.98(12) . . ?
C32 Na1 C36 49.96(11) . . ?
C33 Na1 C6 133.07(10) . . ?
C33 Na1 C7 158.93(11) . . ?
C33 Na1 C8 145.05(13) . . ?
C33 Na1 C9 118.60(13) . . ?
C33 Na1 C21 107.69(11) . 3_565 ?
C33 Na1 C22 108.53(12) . 3_565 ?
C33 Na1 C34 28.10(13) . . ?
C33 Na1 C35 49.07(14) . . ?
C33 Na1 C36 58.57(12) . . ?
C34 Na1 C8 170.50(13) . . ?
C34 Na1 C9 146.54(13) . . ?
C34 Na1 C35 27.28(13) . . ?
C35 Na1 C9 156.72(11) . . ?
C36 Na1 C8 138.35(10) . . ?
C36 Na1 C9 131.21(10) . . ?
C36 Na1 C34 49.47(11) . . ?
C36 Na1 C35 27.85(10) . . ?
C5 N1 Si1 115.88(16) . . ?
C5 N1 Be1 116.01(19) . . ?
Be1 N1 Si1 127.99(17) . . ?
C19 N2 Si2 120.32(17) . . ?
C19 N2 Be1 114.9(2) . . ?
Be1 N2 Si2 124.36(18) . . ?
Si1 C1 H1A 108.1 . . ?
Si1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 Si1 116.7(2) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Si2 C2 H2A 107.6 . . ?
Si2 C2 H2B 107.6 . . ?
C1 C2 Si2 118.8(2) . . ?
C1 C2 H2A 107.6 . . ?
C1 C2 H2B 107.6 . . ?
H2A C2 H2B 107.0 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 Na1 122.74(15) . . ?
C6 C5 Na1 71.34(15) . . ?
C6 C5 N1 121.1(3) . . ?
C6 C5 C10 119.1(2) . . ?
C10 C5 Na1 77.15(15) . . ?
C10 C5 N1 119.8(2) . . ?
C5 C6 Na1 80.73(16) . . ?
C5 C6 C14 122.3(3) . . ?
C7 C6 Na1 74.68(16) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C14 118.3(3) . . ?
C14 C6 Na1 116.21(18) . . ?
Na1 C7 H7 114.6 . . ?
C6 C7 Na1 76.65(16) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 Na1 79.88(17) . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
Na1 C8 H8 119.8 . . ?
C7 C8 Na1 72.37(17) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 Na1 78.51(17) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
Na1 C9 H9 120.0 . . ?
C8 C9 Na1 74.46(17) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C10 C9 Na1 77.33(17) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 Na1 75.28(15) . . ?
C5 C10 C11 122.0(3) . . ?
C9 C10 Na1 75.40(17) . . ?
C9 C10 C5 119.0(3) . . ?
C9 C10 C11 118.9(3) . . ?
C11 C10 Na1 122.1(2) . . ?
C10 C11 H11 107.7 . . ?
C10 C11 C12 114.1(3) . . ?
C10 C11 C13 111.3(3) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C13 C11 C12 108.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 107.8 . . ?
C6 C14 C15 113.1(3) . . ?
C6 C14 C16 111.0(3) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C16 109.2(3) . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 122.5(3) . . ?
C24 C19 N2 119.4(3) . . ?
C24 C19 C20 118.1(3) . . ?
C19 C20 C25 122.5(3) . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 C25 118.5(3) . . ?
Na1 C21 H21 69.5 3_465 . ?
C20 C21 Na1 123.6(2) . 3_465 ?
C20 C21 H21 118.9 . . ?
C22 C21 Na1 77.6(2) . 3_465 ?
C22 C21 C20 122.3(3) . . ?
C22 C21 H21 118.9 . . ?
Na1 C22 H22 71.1 3_465 . ?
C21 C22 Na1 74.1(2) . 3_465 ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 Na1 126.9(3) . 3_465 ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C28 121.0(3) . . ?
C23 C24 C19 120.8(3) . . ?
C23 C24 C28 118.2(3) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 112.1(3) . . ?
C20 C25 C27 112.6(3) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 108.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.4 . . ?
C24 C28 C29 111.8(3) . . ?
C29 C28 H28 107.4 . . ?
C30 C28 C24 112.1(3) . . ?
C30 C28 H28 107.4 . . ?
C30 C28 C29 110.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Na1 71.85(17) . . ?
C32 C31 Be1 119.1(3) . . ?
C36 C31 Na1 80.58(19) . . ?
C36 C31 C32 113.9(3) . . ?
C36 C31 Be1 126.9(3) . . ?
Be1 C31 Na1 116.82(16) . . ?
Na1 C32 H32 115.4 . . ?
C31 C32 Na1 78.20(18) . . ?
C31 C32 H32 117.9 . . ?
C33 C32 Na1 78.6(2) . . ?
C33 C32 C31 124.2(3) . . ?
C33 C32 H32 117.9 . . ?
Na1 C33 H33 117.8 . . ?
C32 C33 Na1 71.6(2) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 Na1 81.1(2) . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.4 . . ?
Na1 C34 H34 121.2 . . ?
C33 C34 Na1 70.8(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 Na1 78.7(2) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
Na1 C35 H35 124.5 . . ?
C34 C35 Na1 74.0(2) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C36 C35 Na1 73.4(2) . . ?
C36 C35 H35 119.8 . . ?
Na1 C36 H36 123.2 . . ?
C31 C36 Na1 70.73(18) . . ?
C31 C36 C35 122.9(4) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 Na1 78.8(2) . . ?
C35 C36 H36 118.6 . . ?
N1 Be1 N2 125.1(2) . . ?
N1 Be1 C31 118.2(2) . . ?
N2 Be1 C31 116.6(2) . . ?

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
Si1 N1 C5 Na1 -169.27(12) . . . . ?
Si1 N1 C5 C6 -82.5(3) . . . . ?
Si1 N1 C5 C10 97.1(3) . . . . ?
Si1 N1 Be1 N2 -13.6(4) . . . . ?
Si1 N1 Be1 C31 169.7(2) . . . . ?
Si1 C1 C2 Si2 71.2(3) . . . . ?
Si2 N2 C19 C20 -81.1(3) . . . . ?
Si2 N2 C19 C24 102.0(3) . . . . ?
Si2 N2 Be1 N1 -40.1(4) . . . . ?
Si2 N2 Be1 C31 136.6(2) . . . . ?
Na1 C5 C6 C7 -66.5(2) . . . . ?
Na1 C5 C6 C14 115.2(3) . . . . ?
Na1 C5 C10 C9 63.6(2) . . . . ?
Na1 C5 C10 C11 -118.9(3) . . . . ?
Na1 C6 C7 C8 -69.1(3) . . . . ?
Na1 C6 C14 C15 -30.0(3) . . . . ?
Na1 C6 C14 C16 -153.2(2) . . . . ?
Na1 C7 C8 C9 -65.3(3) . . . . ?
Na1 C8 C9 C10 -64.0(3) . . . . ?
Na1 C9 C10 C5 -63.6(2) . . . . ?
Na1 C9 C10 C11 118.9(3) . . . . ?
Na1 C10 C11 C12 46.9(4) . . . . ?
Na1 C10 C11 C13 169.7(3) . . . . ?
Na1 C21 C22 C23 123.8(3) 3_465 . . . ?
Na1 C22 C23 C24 91.8(4) 3_465 . . . ?
Na1 C31 C32 C33 -67.4(3) . . . . ?
Na1 C31 C36 C35 61.9(4) . . . . ?
Na1 C31 Be1 N1 2.4(4) . . . . ?
Na1 C31 Be1 N2 -174.56(19) . . . . ?
Na1 C32 C33 C34 -68.0(3) . . . . ?
Na1 C33 C34 C35 -64.4(3) . . . . ?
Na1 C34 C35 C36 -59.1(4) . . . . ?
Na1 C35 C36 C31 -58.1(3) . . . . ?
N1 Si1 C1 C2 -71.0(3) . . . . ?
N1 C5 C6 Na1 -117.6(2) . . . . ?
N1 C5 C6 C7 176.0(2) . . . . ?
N1 C5 C6 C14 -2.3(4) . . . . ?
N1 C5 C10 Na1 120.6(2) . . . . ?
N1 C5 C10 C9 -175.8(2) . . . . ?
N1 C5 C10 C11 1.7(4) . . . . ?
N2 Si2 C2 C1 -64.3(3) . . . . ?
N2 C19 C20 C21 -177.6(2) . . . . ?
N2 C19 C20 C25 0.3(4) . . . . ?
N2 C19 C24 C23 179.5(3) . . . . ?
N2 C19 C24 C28 1.1(4) . . . . ?
C1 Si1 N1 C5 -129.6(2) . . . . ?
C1 Si1 N1 Be1 54.6(3) . . . . ?
C2 Si2 N2 C19 -128.1(2) . . . . ?
C2 Si2 N2 Be1 60.0(2) . . . . ?
C3 Si1 N1 C5 110.0(2) . . . . ?
C3 Si1 N1 Be1 -65.9(3) . . . . ?
C3 Si1 C1 C2 55.0(3) . . . . ?
C4 Si1 N1 C5 -10.1(3) . . . . ?
C4 Si1 N1 Be1 174.1(2) . . . . ?
C4 Si1 C1 C2 166.9(2) . . . . ?
C5 N1 Be1 N2 170.5(3) . . . . ?
C5 N1 Be1 C31 -6.2(4) . . . . ?
C5 C6 C7 Na1 69.8(2) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C5 C6 C14 C15 -125.6(3) . . . . ?
C5 C6 C14 C16 111.1(3) . . . . ?
C5 C10 C11 C12 139.0(3) . . . . ?
C5 C10 C11 C13 -98.2(4) . . . . ?
C6 C5 C10 Na1 -59.9(2) . . . . ?
C6 C5 C10 C9 3.8(4) . . . . ?
C6 C5 C10 C11 -178.7(3) . . . . ?
C6 C7 C8 Na1 67.4(2) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C7 C6 C14 C15 56.0(4) . . . . ?
C7 C6 C14 C16 -67.2(4) . . . . ?
C7 C8 C9 Na1 62.1(2) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 Na1 62.6(3) . . . . ?
C8 C9 C10 C5 -1.0(4) . . . . ?
C8 C9 C10 C11 -178.6(3) . . . . ?
C9 C10 C11 C12 -43.5(4) . . . . ?
C9 C10 C11 C13 79.3(4) . . . . ?
C10 C5 C6 Na1 62.9(2) . . . . ?
C10 C5 C6 C7 -3.6(4) . . . . ?
C10 C5 C6 C14 178.1(2) . . . . ?
C14 C6 C7 Na1 -111.9(2) . . . . ?
C14 C6 C7 C8 179.0(3) . . . . ?
C17 Si2 N2 C19 111.7(2) . . . . ?
C17 Si2 N2 Be1 -60.1(3) . . . . ?
C17 Si2 C2 C1 59.2(3) . . . . ?
C18 Si2 N2 C19 -11.4(3) . . . . ?
C18 Si2 N2 Be1 176.7(2) . . . . ?
C18 Si2 C2 C1 174.8(3) . . . . ?
C19 N2 Be1 N1 147.6(3) . . . . ?
C19 N2 Be1 C31 -35.6(4) . . . . ?
C19 C20 C21 Na1 -98.0(3) . . . 3_465 ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C19 C20 C25 C26 104.5(3) . . . . ?
C19 C20 C25 C27 -132.6(3) . . . . ?
C19 C24 C28 C29 120.6(4) . . . . ?
C19 C24 C28 C30 -114.6(4) . . . . ?
C20 C19 C24 C23 2.5(4) . . . . ?
C20 C19 C24 C28 -176.0(3) . . . . ?
C20 C21 C22 Na1 -122.1(3) . . . 3_465 ?
C20 C21 C22 C23 1.8(5) . . . . ?
C21 C20 C25 C26 -77.5(4) . . . . ?
C21 C20 C25 C27 45.4(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C19 -2.2(5) . . . . ?
C22 C23 C24 C28 176.3(3) . . . . ?
C23 C24 C28 C29 -57.9(4) . . . . ?
C23 C24 C28 C30 66.9(5) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
C24 C19 C20 C25 177.3(3) . . . . ?
C25 C20 C21 Na1 84.0(3) . . . 3_465 ?
C25 C20 C21 C22 -179.5(3) . . . . ?
C31 C32 C33 Na1 67.1(3) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C31 C36 Na1 -65.2(2) . . . . ?
C32 C31 C36 C35 -3.3(5) . . . . ?
C32 C31 Be1 N1 85.7(3) . . . . ?
C32 C31 Be1 N2 -91.3(3) . . . . ?
C32 C33 C34 Na1 63.0(3) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C33 C34 C35 Na1 60.3(3) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 Na1 59.4(4) . . . . ?
C34 C35 C36 C31 1.3(6) . . . . ?
C36 C31 C32 Na1 70.5(2) . . . . ?
C36 C31 C32 C33 3.1(4) . . . . ?
C36 C31 Be1 N1 -96.2(4) . . . . ?
C36 C31 Be1 N2 86.8(4) . . . . ?
Be1 N1 C5 Na1 7.1(3) . . . . ?
Be1 N1 C5 C6 93.9(3) . . . . ?
Be1 N1 C5 C10 -86.6(3) . . . . ?
Be1 N2 C19 C20 91.5(3) . . . . ?
Be1 N2 C19 C24 -85.4(3) . . . . ?
Be1 C31 C32 Na1 -111.2(2) . . . . ?
Be1 C31 C32 C33 -178.5(3) . . . . ?
Be1 C31 C36 Na1 116.6(3) . . . . ?
Be1 C31 C36 C35 178.5(3) . . . . ?


loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(3)
2 0.48(3)
