#------------------------------------------------------------------------------
#$Date: 2019-01-13 01:08:17 +0200 (Sun, 13 Jan 2019) $
#$Revision: 213021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/28/7122807.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_7122807
loop_
_publ_author_name
'Walley, Jacob'
'Breiner, Grace'
'Wang, Guocang'
'Dickie, Diane Amanda'
'Molino, Andrew'
'Dutton, Jason Laurence'
'Wilson, David John'
'Gilliard, Robert J.'
_publ_section_title
;
 s-Block Carbodicarbene Chemistry: C(sp3)−H Activation and
 Cyclization Mediated by a Beryllium Center
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10022E
_journal_year                    2019
_chemical_formula_sum            'C77 H133 Be2 K2 N12 Si8'
_chemical_formula_weight         1547.89
_chemical_name_common            Be_heterocycle
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2018-11-21 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                102.983(3)
_cell_angle_beta                 90.576(3)
_cell_angle_gamma                90.238(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7119(12)
_cell_length_b                   13.7589(18)
_cell_length_c                   17.563(2)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.3803
_cell_measurement_theta_min      2.3802
_cell_volume                     2286.7(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33877
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.52
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             837
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexanes, toluene'
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0561
_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)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                4807
_reflns_number_total             9381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc10022e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7122807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
K K1 0.69087(8) 0.50595(6) 0.50422(5) 0.0300(2) Uani d . . . 1
Si Si3 0.50734(12) 0.29565(8) 0.38469(6) 0.0317(3) Uani d . . . 1
Si Si4 0.50018(11) 0.30313(8) 0.56027(6) 0.0292(3) Uani d . . . 1
N N6 0.5106(3) 0.3491(2) 0.47956(17) 0.0270(8) Uani d . . . 1
C C30 0.5839(7) 0.1694(3) 0.3546(3) 0.0783(19) Uani d . . . 1
H H30A 0.676967 0.170269 0.376821 0.117 Uiso calc U . R 1
H H30B 0.588259 0.150162 0.297482 0.117 Uiso calc U . R 1
H H30C 0.526737 0.121202 0.373693 0.117 Uiso calc U . R 1
C C31 0.3313(5) 0.2903(4) 0.3388(3) 0.0693(17) Uani d . . . 1
H H31A 0.266766 0.258687 0.368548 0.104 Uiso calc U . R 1
H H31B 0.334729 0.25132 0.284828 0.104 Uiso calc U . R 1
H H31C 0.300352 0.358105 0.339151 0.104 Uiso calc U . R 1
C C32 0.6072(4) 0.3737(3) 0.3283(2) 0.0434(12) Uani d . . . 1
H H32A 0.56891 0.441085 0.338357 0.065 Uiso calc U . R 1
H H32B 0.600489 0.343245 0.272299 0.065 Uiso calc U . R 1
H H32C 0.704041 0.377192 0.344972 0.065 Uiso calc U . R 1
C C33 0.3303(4) 0.3345(3) 0.6116(3) 0.0481(13) Uani d . . . 1
H H33A 0.320519 0.407122 0.627197 0.072 Uiso calc U . R 1
H H33B 0.327959 0.306383 0.658168 0.072 Uiso calc U . R 1
H H33C 0.254548 0.306285 0.576164 0.072 Uiso calc U . R 1
C C34 0.6374(4) 0.3591(3) 0.6336(2) 0.0367(11) Uani d . . . 1
H H34A 0.626876 0.431699 0.647799 0.055 Uiso calc U . R 1
H H34B 0.728366 0.342603 0.610834 0.055 Uiso calc U . R 1
H H34C 0.628368 0.332071 0.680444 0.055 Uiso calc U . R 1
C C35 0.5136(4) 0.1637(3) 0.5462(3) 0.0435(12) Uani d . . . 1
H H35A 0.438897 0.131366 0.511582 0.065 Uiso calc U . R 1
H H35B 0.506414 0.145623 0.596905 0.065 Uiso calc U . R 1
H H35C 0.602468 0.14148 0.522753 0.065 Uiso calc U . R 1
C C36 1.0010(4) 0.5710(5) 0.5693(3) 0.0496(13) Uani d . . . 1
C C37 0.9924(4) 0.4719(5) 0.5697(3) 0.0507(14) Uani d . . . 1
C C38 0.9895(4) 0.3975(4) 0.5008(3) 0.0485(13) Uani d . . . 1
C C39 0.9750(8) 0.3056(6) 0.5000(5) 0.035(2) Uani d . P . 0.5
H H39A 0.993456 0.294703 0.552357 0.053 Uiso calc U P R 0.5
H H39B 1.039766 0.26668 0.462934 0.053 Uiso calc U P R 0.5
H H39C 0.88057 0.284536 0.483965 0.053 Uiso calc U P R 0.5
Si Si1 1.02943(10) 0.06824(7) 0.85309(6) 0.0197(2) Uani d . . . 1
Si Si2 0.99319(11) 0.05745(7) 0.67831(6) 0.0251(3) Uani d . . . 1
N N1 0.9742(3) 0.42180(19) 0.80759(15) 0.0151(6) Uani d . . . 1
N N2 0.8003(3) 0.49819(19) 0.87714(15) 0.0159(6) Uani d . . . 1
N N3 0.7439(3) 0.30264(19) 0.98282(15) 0.0150(6) Uani d . . . 1
N N4 0.6333(3) 0.20819(19) 0.88319(15) 0.0145(6) Uani d . . . 1
N N5 0.9819(3) 0.11549(19) 0.77469(15) 0.0176(7) Uani d . . . 1
C C1 0.8252(3) 0.3089(2) 0.84986(18) 0.0142(7) Uani d . . . 1
C C2 0.8605(3) 0.4054(2) 0.84900(18) 0.0140(7) Uani d . . . 1
C C3 1.0524(3) 0.3340(2) 0.7694(2) 0.0189(8) Uani d . . . 1
H H3A 1.147154 0.336028 0.79104 0.023 Uiso calc U . R 1
H H3B 1.056704 0.328173 0.712279 0.023 Uiso calc U . R 1
C C4 0.6616(3) 0.5106(2) 0.91027(19) 0.0195(8) Uani d . . . 1
H H4 0.637987 0.447108 0.926005 0.023 Uiso calc U . R 1
C C5 0.5558(4) 0.5231(3) 0.8487(2) 0.0270(9) Uani d . . . 1
H H5A 0.57469 0.585104 0.831954 0.041 Uiso calc U . R 1
H H5B 0.463327 0.525697 0.870791 0.041 Uiso calc U . R 1
H H5C 0.561406 0.466461 0.803599 0.041 Uiso calc U . R 1
C C6 0.6553(4) 0.5938(2) 0.9840(2) 0.0231(9) Uani d . . . 1
H H6A 0.733023 0.587499 1.018579 0.035 Uiso calc U . R 1
H H6B 0.568719 0.588628 1.011002 0.035 Uiso calc U . R 1
H H6C 0.660289 0.658588 0.969764 0.035 Uiso calc U . R 1
C C7 0.8723(3) 0.5702(2) 0.84742(18) 0.0149(8) Uani d . . . 1
C C8 0.8529(4) 0.6714(2) 0.8540(2) 0.0218(8) Uani d . . . 1
H H8 0.777042 0.705134 0.881698 0.026 Uiso calc U . R 1
C C9 0.9489(4) 0.7221(2) 0.8184(2) 0.0224(9) Uani d . . . 1
H H9 0.937739 0.791506 0.821919 0.027 Uiso calc U . R 1
C C10 1.0599(4) 0.6738(2) 0.77806(19) 0.0192(8) Uani d . . . 1
H H10 1.124311 0.710816 0.75537 0.023 Uiso calc U . R 1
C C11 1.0786(4) 0.5715(2) 0.77027(19) 0.0185(8) Uani d . . . 1
H H11 1.15413 0.537982 0.742198 0.022 Uiso calc U . R 1
C C12 0.9834(3) 0.5208(2) 0.80475(18) 0.0143(7) Uani d . . . 1
C C13 0.7360(3) 0.2777(2) 0.90282(18) 0.0137(7) Uani d . . . 1
C C14 0.8459(3) 0.3697(2) 1.02897(19) 0.0193(8) Uani d . . . 1
H H14A 0.914435 0.38835 0.994098 0.029 Uiso calc U . R 1
H H14B 0.891725 0.336055 1.06575 0.029 Uiso calc U . R 1
H H14C 0.80015 0.429865 1.058029 0.029 Uiso calc U . R 1
C C15 0.5795(3) 0.1751(3) 0.80280(19) 0.0195(8) Uani d . . . 1
H H15 0.639607 0.205731 0.768474 0.023 Uiso calc U . R 1
C C16 0.4344(4) 0.2156(3) 0.7971(2) 0.0280(9) Uani d . . . 1
H H16A 0.372173 0.1867 0.829838 0.042 Uiso calc U . R 1
H H16B 0.402089 0.197659 0.742709 0.042 Uiso calc U . R 1
H H16C 0.435787 0.28836 0.815238 0.042 Uiso calc U . R 1
C C17 0.5879(4) 0.0625(3) 0.7735(2) 0.0283(9) Uani d . . . 1
H H17A 0.683785 0.041364 0.776058 0.042 Uiso calc U . R 1
H H17B 0.554449 0.043838 0.719357 0.042 Uiso calc U . R 1
H H17C 0.53101 0.029856 0.806335 0.042 Uiso calc U . R 1
C C18 0.5763(3) 0.1883(2) 0.95110(18) 0.0131(7) Uani d . . . 1
C C19 0.4713(4) 0.1252(3) 0.9637(2) 0.0207(8) Uani d . . . 1
H H19 0.421475 0.084456 0.921433 0.025 Uiso calc U . R 1
C C20 0.4422(4) 0.1242(2) 1.0408(2) 0.0221(9) Uani d . . . 1
H H20 0.369717 0.082623 1.051281 0.027 Uiso calc U . R 1
C C21 0.5160(4) 0.1823(3) 1.1033(2) 0.0210(8) Uani d . . . 1
H H21 0.493676 0.178846 1.155148 0.025 Uiso calc U . R 1
C C22 0.6215(3) 0.2452(2) 1.09111(19) 0.0187(8) Uani d . . . 1
H H22 0.673027 0.284396 1.133382 0.022 Uiso calc U . R 1
C C23 0.6483(3) 0.2480(2) 1.01390(19) 0.0155(8) Uani d . . . 1
C C24 1.0949(4) 0.1708(3) 0.9345(2) 0.0251(9) Uani d . . . 1
H H24A 1.170684 0.205906 0.91559 0.038 Uiso calc U . R 1
H H24B 1.127868 0.142347 0.977672 0.038 Uiso calc U . R 1
H H24C 1.020252 0.217679 0.952786 0.038 Uiso calc U . R 1
C C25 0.8831(4) 0.0083(3) 0.8949(2) 0.0286(9) Uani d . . . 1
H H25A 0.814516 0.058915 0.916214 0.043 Uiso calc U . R 1
H H25B 0.917918 -0.0221 0.936624 0.043 Uiso calc U . R 1
H H25C 0.840339 -0.043271 0.853659 0.043 Uiso calc U . R 1
C C26 1.1697(4) -0.0276(3) 0.8311(2) 0.0276(9) Uani d . . . 1
H H26A 1.134771 -0.087042 0.794081 0.041 Uiso calc U . R 1
H H26B 1.199221 -0.045798 0.87952 0.041 Uiso calc U . R 1
H H26C 1.248108 0.000114 0.808146 0.041 Uiso calc U . R 1
C C27 0.9405(6) -0.0770(3) 0.6579(3) 0.0655(16) Uani d . . . 1
H H27A 1.014291 -0.116121 0.674594 0.098 Uiso calc U . R 1
H H27B 0.923083 -0.101141 0.601751 0.098 Uiso calc U . R 1
H H27C 0.856422 -0.083995 0.686656 0.098 Uiso calc U . R 1
C C28 0.8730(5) 0.1198(4) 0.6211(2) 0.0570(14) Uani d . . . 1
H H28A 0.780014 0.120031 0.642289 0.086 Uiso calc U . R 1
H H28B 0.872036 0.083521 0.566244 0.086 Uiso calc U . R 1
H H28C 0.903775 0.188618 0.624625 0.086 Uiso calc U . R 1
C C29 1.1683(4) 0.0637(3) 0.6376(2) 0.0380(11) Uani d . . . 1
H H29A 1.197 0.133628 0.645033 0.057 Uiso calc U . R 1
H H29B 1.166771 0.032279 0.581699 0.057 Uiso calc U . R 1
H H29C 1.233512 0.028541 0.664667 0.057 Uiso calc U . R 1
Be Be1 0.9542(5) 0.2340(3) 0.7922(3) 0.0181(10) Uani d . . . 1
H H37 0.991(4) 0.451(3) 0.616(3) 0.058(14) Uiso d . . . 1
H H36 1.002(4) 0.624(3) 0.619(2) 0.049(13) Uiso d . . . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N6 K1 N6 . 2_666 95.11(9)
N6 K1 C37 . . 117.52(14)
N6 K1 C37 2_666 . 140.25(13)
N6 K1 C36 . . 141.85(13)
N6 K1 C36 2_666 . 118.83(13)
C37 K1 C36 . . 24.41(13)
N6 K1 C38 . . 102.87(12)
N6 K1 C38 2_666 . 161.91(12)
C37 K1 C38 . . 24.92(12)
C36 K1 C38 . . 43.59(14)
N6 K1 C33 . 2_666 118.29(11)
N6 K1 C33 2_666 2_666 57.40(9)
C37 K1 C33 . 2_666 116.30(14)
C36 K1 C33 . 2_666 95.81(13)
C38 K1 C33 . 2_666 113.82(11)
N6 K1 C36 . 2_766 109.92(13)
N6 K1 C36 2_666 2_766 146.66(13)
C37 K1 C36 . 2_766 42.46(11)
C36 K1 C36 . 2_766 49.28(17)
C38 K1 C36 . 2_766 24.34(11)
C33 K1 C36 2_666 2_766 90.68(12)
N6 K1 C38 . 2_766 151.78(11)
N6 K1 C38 2_666 2_766 112.08(11)
C37 K1 C38 . 2_766 42.75(14)
C36 K1 C38 . 2_766 24.20(11)
C38 K1 C38 . 2_766 50.45(18)
C33 K1 C38 2_666 2_766 73.72(12)
C36 K1 C38 2_766 2_766 42.16(13)
N6 K1 C37 . 2_766 130.97(12)
N6 K1 C37 2_666 2_766 124.17(13)
C37 K1 C37 . 2_766 48.83(17)
C36 K1 C37 . 2_766 41.88(11)
C38 K1 C37 . 2_766 42.38(14)
C33 K1 C37 2_666 2_766 71.92(13)
C36 K1 C37 2_766 2_766 23.42(12)
C38 K1 C37 2_766 2_766 23.82(11)
N6 K1 C31 . 2_666 123.24(10)
N6 K1 C31 2_666 2_666 55.39(11)
C37 K1 C31 . 2_666 86.52(13)
C36 K1 C31 . 2_666 71.32(12)
C38 K1 C31 . 2_666 111.36(12)
C33 K1 C31 2_666 2_666 87.43(12)
C36 K1 C31 2_766 2_666 120.04(12)
C38 K1 C31 2_766 2_666 80.56(11)
C37 K1 C31 2_766 2_666 104.16(12)
N6 K1 K1 . 2_666 48.03(7)
N6 K1 K1 2_666 2_666 47.08(6)
C37 K1 K1 . 2_666 156.03(10)
C36 K1 K1 . 2_666 159.74(10)
C38 K1 K1 . 2_666 150.86(10)
C33 K1 K1 2_666 2_666 86.92(8)
C36 K1 K1 2_766 2_666 150.94(10)
C38 K1 K1 2_766 2_666 158.20(10)
C37 K1 K1 2_766 2_666 154.34(9)
C31 K1 K1 2_666 2_666 88.80(8)
N6 Si3 C30 . . 117.17(19)
N6 Si3 C31 . . 113.70(18)
C30 Si3 C31 . . 107.6(3)
N6 Si3 C32 . . 110.26(17)
C30 Si3 C32 . . 104.3(2)
C31 Si3 C32 . . 102.4(2)
N6 Si3 K1 . 2_666 48.94(11)
C30 Si3 K1 . 2_666 158.59(17)
C31 Si3 K1 . 2_666 71.85(16)
C32 Si3 K1 . 2_666 96.60(14)
N6 Si4 C34 . . 110.91(16)
N6 Si4 C35 . . 116.72(17)
C34 Si4 C35 . . 106.59(19)
N6 Si4 C33 . . 111.83(17)
C34 Si4 C33 . . 105.8(2)
C35 Si4 C33 . . 104.16(19)
N6 Si4 K1 . 2_666 47.90(10)
C34 Si4 K1 . 2_666 111.15(12)
C35 Si4 K1 . 2_666 142.26(15)
C33 Si4 K1 . 2_666 66.02(12)
Si3 N6 Si4 . . 132.73(19)
Si3 N6 K1 . . 108.63(13)
Si4 N6 K1 . . 110.06(15)
Si3 N6 K1 . 2_666 104.14(14)
Si4 N6 K1 . 2_666 105.34(13)
K1 N6 K1 . 2_666 84.89(9)
Si3 C30 H30A . . 109.5
Si3 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
Si3 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
Si3 C31 H31A . . 109.5
Si3 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
Si3 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
Si3 C32 H32A . . 109.5
Si3 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
Si3 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
Si4 C33 H33A . . 109.5
Si4 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
Si4 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
Si4 C34 H34A . . 109.5
Si4 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
Si4 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
Si4 C35 H35A . . 109.5
Si4 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
Si4 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
C37 C36 C38 . 2_766 121.0(5)
C37 C36 K1 . . 75.7(3)
C38 C36 K1 2_766 . 82.8(3)
C37 C36 K1 . 2_766 79.8(3)
C38 C36 K1 2_766 2_766 74.2(3)
K1 C36 K1 . 2_766 130.72(17)
C37 C36 H36 . . 122.(2)
C38 C36 H36 2_766 . 117.(2)
K1 C36 H36 . . 113.(2)
K1 C36 H36 2_766 . 116.(2)
C36 C37 C38 . . 122.2(5)
C36 C37 K1 . . 79.8(3)
C38 C37 K1 . . 79.6(3)
C36 C37 K1 . 2_766 76.7(3)
C38 C37 K1 . 2_766 77.7(2)
K1 C37 K1 . 2_766 131.17(17)
C36 C37 H37 . . 121.(3)
C38 C37 H37 . . 117.(3)
K1 C37 H37 . . 113.(3)
K1 C37 H37 2_766 . 116.(3)
C39 C38 C36 . 2_766 120.2(6)
C39 C38 C37 . . 123.0(6)
C36 C38 C37 2_766 . 116.8(5)
C39 C38 K1 . . 110.8(4)
C36 C38 K1 2_766 . 81.4(3)
C37 C38 K1 . . 75.4(3)
C39 C38 K1 . 2_766 119.6(5)
C36 C38 K1 2_766 2_766 73.0(3)
C37 C38 K1 . 2_766 78.4(3)
K1 C38 K1 . 2_766 129.55(18)
C38 C39 H39A . . 109.5
C38 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
C38 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
N5 Si1 C24 . . 110.11(15)
N5 Si1 C25 . . 113.25(16)
C24 Si1 C25 . . 105.83(16)
N5 Si1 C26 . . 113.73(15)
C24 Si1 C26 . . 106.88(17)
C25 Si1 C26 . . 106.54(16)
N5 Si2 C29 . . 113.53(17)
N5 Si2 C28 . . 108.51(17)
C29 Si2 C28 . . 107.3(2)
N5 Si2 C27 . . 113.06(17)
C29 Si2 C27 . . 107.5(2)
C28 Si2 C27 . . 106.5(2)
C2 N1 C12 . . 110.5(3)
C2 N1 C3 . . 116.8(2)
C12 N1 C3 . . 132.3(3)
C2 N2 C7 . . 108.8(2)
C2 N2 C4 . . 123.3(3)
C7 N2 C4 . . 125.3(3)
C13 N3 C23 . . 110.0(3)
C13 N3 C14 . . 125.5(3)
C23 N3 C14 . . 124.3(3)
C13 N4 C18 . . 109.7(3)
C13 N4 C15 . . 122.6(3)
C18 N4 C15 . . 126.9(3)
Be1 N5 Si2 . . 115.4(2)
Be1 N5 Si1 . . 116.3(2)
Si2 N5 Si1 . . 126.92(16)
C2 C1 C13 . . 126.7(3)
C2 C1 Be1 . . 104.7(3)
C13 C1 Be1 . . 126.0(3)
C1 C2 N1 . . 118.6(3)
C1 C2 N2 . . 134.6(3)
N1 C2 N2 . . 106.6(3)
N1 C3 Be1 . . 102.4(2)
N1 C3 H3A . . 111.3
Be1 C3 H3A . . 111.3
N1 C3 H3B . . 111.3
Be1 C3 H3B . . 111.3
H3A C3 H3B . . 109.2
N2 C4 C5 . . 110.9(3)
N2 C4 C6 . . 112.5(3)
C5 C4 C6 . . 112.7(3)
N2 C4 H4 . . 106.8
C5 C4 H4 . . 106.8
C6 C4 H4 . . 106.8
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C4 C6 H6A . . 109.5
C4 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C4 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C8 C7 N2 . . 132.7(3)
C8 C7 C12 . . 120.6(3)
N2 C7 C12 . . 106.7(3)
C7 C8 C9 . . 117.5(3)
C7 C8 H8 . . 121.3
C9 C8 H8 . . 121.3
C10 C9 C8 . . 121.8(3)
C10 C9 H9 . . 119.1
C8 C9 H9 . . 119.1
C9 C10 C11 . . 120.9(3)
C9 C10 H10 . . 119.6
C11 C10 H10 . . 119.6
C12 C11 C10 . . 117.7(3)
C12 C11 H11 . . 121.2
C10 C11 H11 . . 121.2
N1 C12 C11 . . 131.2(3)
N1 C12 C7 . . 107.2(3)
C11 C12 C7 . . 121.5(3)
N4 C13 N3 . . 106.9(3)
N4 C13 C1 . . 125.6(3)
N3 C13 C1 . . 127.2(3)
N3 C14 H14A . . 109.5
N3 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
N3 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
N4 C15 C17 . . 112.0(3)
N4 C15 C16 . . 110.0(3)
C17 C15 C16 . . 113.1(3)
N4 C15 H15 . . 107.1
C17 C15 H15 . . 107.1
C16 C15 H15 . . 107.1
C15 C16 H16A . . 109.5
C15 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C15 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C15 C17 H17A . . 109.5
C15 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C15 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C19 C18 C23 . . 120.8(3)
C19 C18 N4 . . 132.9(3)
C23 C18 N4 . . 106.3(3)
C18 C19 C20 . . 117.1(3)
C18 C19 H19 . . 121.5
C20 C19 H19 . . 121.5
C19 C20 C21 . . 122.0(3)
C19 C20 H20 . . 119.0
C21 C20 H20 . . 119.0
C22 C21 C20 . . 121.2(3)
C22 C21 H21 . . 119.4
C20 C21 H21 . . 119.4
C21 C22 C23 . . 116.7(3)
C21 C22 H22 . . 121.6
C23 C22 H22 . . 121.6
N3 C23 C22 . . 130.8(3)
N3 C23 C18 . . 107.1(3)
C22 C23 C18 . . 122.2(3)
Si1 C24 H24A . . 109.5
Si1 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
Si1 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
Si1 C25 H25A . . 109.5
Si1 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
Si1 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
Si1 C26 H26A . . 109.5
Si1 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
Si1 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
Si2 C27 H27A . . 109.5
Si2 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
Si2 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
Si2 C28 H28A . . 109.5
Si2 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
Si2 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
Si2 C29 H29A . . 109.5
Si2 C29 H29B . . 109.5
H29A C29 H29B . . 109.5
Si2 C29 H29C . . 109.5
H29A C29 H29C . . 109.5
H29B C29 H29C . . 109.5
N5 Be1 C3 . . 131.3(3)
N5 Be1 C1 . . 131.0(3)
C3 Be1 C1 . . 97.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 N6 . 2.728(3)
K1 N6 2_666 2.770(3)
K1 C37 . 3.210(5)
K1 C36 . 3.260(5)
K1 C38 . 3.262(4)
K1 C33 2_666 3.317(4)
K1 C36 2_766 3.352(4)
K1 C38 2_766 3.381(5)
K1 C37 2_766 3.390(4)
K1 C31 2_666 3.471(5)
K1 K1 2_666 3.7104(17)
Si3 N6 . 1.663(3)
Si3 C30 . 1.859(5)
Si3 C31 . 1.877(5)
Si3 C32 . 1.887(4)
Si4 N6 . 1.681(3)
Si4 C34 . 1.881(4)
Si4 C35 . 1.884(4)
Si4 C33 . 1.893(4)
C30 H30A . 0.98
C30 H30B . 0.98
C30 H30C . 0.98
C31 H31A . 0.98
C31 H31B . 0.98
C31 H31C . 0.98
C32 H32A . 0.98
C32 H32B . 0.98
C32 H32C . 0.98
C33 H33A . 0.98
C33 H33B . 0.98
C33 H33C . 0.98
C34 H34A . 0.98
C34 H34B . 0.98
C34 H34C . 0.98
C35 H35A . 0.98
C35 H35B . 0.98
C35 H35C . 0.98
C36 C37 . 1.369(7)
C36 C38 2_766 1.397(6)
C36 H36 . 1.01(4)
C37 C38 . 1.397(7)
C37 H37 . 0.93(4)
C38 C39 . 1.268(8)
C39 H39A . 0.98
C39 H39B . 0.98
C39 H39C . 0.98
Si1 N5 . 1.710(3)
Si1 C24 . 1.872(4)
Si1 C25 . 1.877(3)
Si1 C26 . 1.882(3)
Si2 N5 . 1.707(3)
Si2 C29 . 1.861(4)
Si2 C28 . 1.866(5)
Si2 C27 . 1.871(4)
N1 C2 . 1.374(4)
N1 C12 . 1.377(4)
N1 C3 . 1.462(4)
N2 C2 . 1.395(4)
N2 C7 . 1.405(4)
N2 C4 . 1.469(4)
N3 C13 . 1.371(4)
N3 C23 . 1.383(4)
N3 C14 . 1.460(4)
N4 C13 . 1.366(4)
N4 C18 . 1.401(4)
N4 C15 . 1.472(4)
N5 Be1 . 1.615(5)
C1 C2 . 1.373(4)
C1 C13 . 1.412(4)
C1 Be1 . 1.796(5)
C3 Be1 . 1.790(5)
C3 H3A . 0.99
C3 H3B . 0.99
C4 C5 . 1.522(5)
C4 C6 . 1.525(5)
C4 H4 . 1.0
C5 H5A . 0.98
C5 H5B . 0.98
C5 H5C . 0.98
C6 H6A . 0.98
C6 H6B . 0.98
C6 H6C . 0.98
C7 C8 . 1.386(4)
C7 C12 . 1.408(4)
C8 C9 . 1.396(5)
C8 H8 . 0.95
C9 C10 . 1.384(5)
C9 H9 . 0.95
C10 C11 . 1.396(4)
C10 H10 . 0.95
C11 C12 . 1.380(4)
C11 H11 . 0.95
C14 H14A . 0.98
C14 H14B . 0.98
C14 H14C . 0.98
C15 C17 . 1.522(5)
C15 C16 . 1.528(5)
C15 H15 . 1.0
C16 H16A . 0.98
C16 H16B . 0.98
C16 H16C . 0.98
C17 H17A . 0.98
C17 H17B . 0.98
C17 H17C . 0.98
C18 C19 . 1.388(4)
C18 C23 . 1.398(5)
C19 C20 . 1.389(4)
C19 H19 . 0.95
C20 C21 . 1.394(5)
C20 H20 . 0.95
C21 C22 . 1.387(5)
C21 H21 . 0.95
C22 C23 . 1.392(4)
C22 H22 . 0.95
C24 H24A . 0.98
C24 H24B . 0.98
C24 H24C . 0.98
C25 H25A . 0.98
C25 H25B . 0.98
C25 H25C . 0.98
C26 H26A . 0.98
C26 H26B . 0.98
C26 H26C . 0.98
C27 H27A . 0.98
C27 H27B . 0.98
C27 H27C . 0.98
C28 H28A . 0.98
C28 H28B . 0.98
C28 H28C . 0.98
C29 H29A . 0.98
C29 H29B . 0.98
C29 H29C . 0.98
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C30 Si3 N6 Si4 . . -33.0(4)
C31 Si3 N6 Si4 . . 93.6(3)
C32 Si3 N6 Si4 . . -152.0(3)
K1 Si3 N6 Si4 2_666 . 127.2(3)
C30 Si3 N6 K1 . . 110.5(2)
C31 Si3 N6 K1 . . -122.8(2)
C32 Si3 N6 K1 . . -8.5(2)
K1 Si3 N6 K1 2_666 . -89.31(13)
C30 Si3 N6 K1 . 2_666 -160.2(2)
C31 Si3 N6 K1 . 2_666 -33.5(2)
C32 Si3 N6 K1 . 2_666 80.85(18)
C34 Si4 N6 Si3 . . 133.2(3)
C35 Si4 N6 Si3 . . 10.8(3)
C33 Si4 N6 Si3 . . -108.9(3)
K1 Si4 N6 Si3 2_666 . -126.7(3)
C34 Si4 N6 K1 . . -10.0(2)
C35 Si4 N6 K1 . . -132.31(18)
C33 Si4 N6 K1 . . 107.9(2)
K1 Si4 N6 K1 2_666 . 90.10(14)
C34 Si4 N6 K1 . 2_666 -100.09(16)
C35 Si4 N6 K1 . 2_666 137.59(17)
C33 Si4 N6 K1 . 2_666 17.8(2)
C38 C36 C37 C38 2_766 . -1.5(8)
K1 C36 C37 C38 . . 70.8(4)
K1 C36 C37 C38 2_766 . -66.0(4)
C38 C36 C37 K1 2_766 . -72.3(4)
K1 C36 C37 K1 2_766 . -136.83(11)
C38 C36 C37 K1 2_766 2_766 64.6(4)
K1 C36 C37 K1 . 2_766 136.83(11)
C36 C37 C38 C39 . . -176.5(6)
K1 C37 C38 C39 . . -105.6(6)
K1 C37 C38 C39 2_766 . 117.9(6)
C36 C37 C38 C36 . 2_766 1.4(7)
K1 C37 C38 C36 . 2_766 72.3(4)
K1 C37 C38 C36 2_766 2_766 -64.1(4)
C36 C37 C38 K1 . . -70.9(4)
K1 C37 C38 K1 2_766 . -136.43(13)
C36 C37 C38 K1 . 2_766 65.5(4)
K1 C37 C38 K1 . 2_766 136.43(13)
C29 Si2 N5 Be1 . . 85.0(3)
C28 Si2 N5 Be1 . . -34.2(3)
C27 Si2 N5 Be1 . . -152.2(3)
C29 Si2 N5 Si1 . . -81.1(2)
C28 Si2 N5 Si1 . . 159.7(2)
C27 Si2 N5 Si1 . . 41.8(3)
C24 Si1 N5 Be1 . . -18.9(3)
C25 Si1 N5 Be1 . . 99.3(3)
C26 Si1 N5 Be1 . . -138.8(3)
C24 Si1 N5 Si2 . . 147.1(2)
C25 Si1 N5 Si2 . . -94.7(2)
C26 Si1 N5 Si2 . . 27.1(3)
C13 C1 C2 N1 . . 163.1(3)
Be1 C1 C2 N1 . . 0.7(4)
C13 C1 C2 N2 . . -22.7(6)
Be1 C1 C2 N2 . . 174.9(4)
C12 N1 C2 C1 . . 172.1(3)
C3 N1 C2 C1 . . -2.1(4)
C12 N1 C2 N2 . . -3.5(4)
C3 N1 C2 N2 . . -177.7(3)
C7 N2 C2 C1 . . -170.1(4)
C4 N2 C2 C1 . . -7.8(6)
C7 N2 C2 N1 . . 4.5(3)
C4 N2 C2 N1 . . 166.9(3)
C2 N1 C3 Be1 . . 2.1(4)
C12 N1 C3 Be1 . . -170.5(3)
C2 N2 C4 C5 . . -95.7(4)
C7 N2 C4 C5 . . 63.7(4)
C2 N2 C4 C6 . . 137.1(3)
C7 N2 C4 C6 . . -63.5(4)
C2 N2 C7 C8 . . 176.9(4)
C4 N2 C7 C8 . . 15.0(6)
C2 N2 C7 C12 . . -3.9(4)
C4 N2 C7 C12 . . -165.8(3)
N2 C7 C8 C9 . . 177.8(3)
C12 C7 C8 C9 . . -1.4(5)
C7 C8 C9 C10 . . -0.2(5)
C8 C9 C10 C11 . . 1.2(5)
C9 C10 C11 C12 . . -0.6(5)
C2 N1 C12 C11 . . -180.0(3)
C3 N1 C12 C11 . . -7.0(6)
C2 N1 C12 C7 . . 1.1(4)
C3 N1 C12 C7 . . 174.1(3)
C10 C11 C12 N1 . . -179.7(3)
C10 C11 C12 C7 . . -0.9(5)
C8 C7 C12 N1 . . -179.0(3)
N2 C7 C12 N1 . . 1.7(4)
C8 C7 C12 C11 . . 2.0(5)
N2 C7 C12 C11 . . -177.3(3)
C18 N4 C13 N3 . . -0.4(3)
C15 N4 C13 N3 . . 170.0(3)
C18 N4 C13 C1 . . 173.5(3)
C15 N4 C13 C1 . . -16.1(5)
C23 N3 C13 N4 . . 1.0(3)
C14 N3 C13 N4 . . 175.7(3)
C23 N3 C13 C1 . . -172.8(3)
C14 N3 C13 C1 . . 1.9(5)
C2 C1 C13 N4 . . 133.9(4)
Be1 C1 C13 N4 . . -67.3(5)
C2 C1 C13 N3 . . -53.5(5)
Be1 C1 C13 N3 . . 105.4(4)
C13 N4 C15 C17 . . 124.4(3)
C18 N4 C15 C17 . . -66.9(4)
C13 N4 C15 C16 . . -108.9(3)
C18 N4 C15 C16 . . 59.8(4)
C13 N4 C18 C19 . . 179.9(3)
C15 N4 C18 C19 . . 10.0(5)
C13 N4 C18 C23 . . -0.3(3)
C15 N4 C18 C23 . . -170.2(3)
C23 C18 C19 C20 . . -0.2(5)
N4 C18 C19 C20 . . 179.6(3)
C18 C19 C20 C21 . . -1.1(5)
C19 C20 C21 C22 . . 0.8(5)
C20 C21 C22 C23 . . 0.8(5)
C13 N3 C23 C22 . . 177.5(3)
C14 N3 C23 C22 . . 2.7(5)
C13 N3 C23 C18 . . -1.2(3)
C14 N3 C23 C18 . . -176.0(3)
C21 C22 C23 N3 . . 179.3(3)
C21 C22 C23 C18 . . -2.1(5)
C19 C18 C23 N3 . . -179.3(3)
N4 C18 C23 N3 . . 0.9(3)
C19 C18 C23 C22 . . 1.9(5)
N4 C18 C23 C22 . . -177.9(3)
Si2 N5 Be1 C3 . . -60.5(5)
Si1 N5 Be1 C3 . . 107.1(4)
Si2 N5 Be1 C1 . . 127.3(3)
Si1 N5 Be1 C1 . . -65.1(5)
N1 C3 Be1 N5 . . -175.5(4)
N1 C3 Be1 C1 . . -1.4(3)
C2 C1 Be1 N5 . . 174.6(4)
C13 C1 Be1 N5 . . 12.0(6)
C2 C1 Be1 C3 . . 0.5(3)
C13 C1 Be1 C3 . . -162.1(3)
