#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:38:55 +0200 (Fri 05 de May de 2023) $
#$Revision: 283130 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/11/7131166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131166
loop_
_publ_author_name
'Pearce, Kyle G.'
'Hill, Michael S.'
'Mahon, Mary F.'
_publ_section_title
;
 Beryllium-centred C-H activation of benzene.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1453
_journal_page_last               1456
_journal_paper_doi               10.1039/d2cc06702a
_journal_volume                  59
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-09-08 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.774(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6788(3)
_cell_length_b                   10.62550(10)
_cell_length_c                   19.9196(3)
_cell_measurement_reflns_used    12252
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5570
_cell_measurement_theta_min      4.6240
_cell_volume                     3379.96(9)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_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
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.052
_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_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0435
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6033
_reflns_number_total             6684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06702a2.cif
_cod_data_source_block           s22msh23
_cod_depositor_comments
'Adding full bibliography for 7131166--7131169.cif.'
_cod_database_code               7131166
_shelxl_version_number           2014-3
_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.
;
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.562
_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)
;
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'
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 . . . . .
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'
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_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_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) . . . . ?
