#------------------------------------------------------------------------------
#$Date: 2019-07-01 12:06:02 +0300 (Mon, 01 Jul 2019) $
#$Revision: 216651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551922.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_1551922
loop_
_publ_author_name
'Merle Arrowsmith'
'Holger Braunschweig'
'Mehmet Ali Celik'
'Theresa Dellermann'
'Rian D. Dewhurst'
'William C. Ewing'
'Kai Hammond'
'Thomas Kramer'
'Ivo Krummenacher'
'Jan Mies'
'Krzysztof Radacki'
'Julia K. Schuster'
_publ_section_title
;
 Neutral zero-valent s-block complexes with strong multiple bonding
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              890
_journal_page_last               894
_journal_paper_doi               10.1038/nchem.2542
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C43 H66 Be N2'
_chemical_formula_sum            'C43 H66 Be N2'
_chemical_formula_weight         619.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.186(7)
_cell_angle_beta                 92.747(7)
_cell_angle_gamma                112.170(7)
_cell_formula_units_Z            2
_cell_length_a                   10.205(3)
_cell_length_b                   11.905(3)
_cell_length_c                   16.885(4)
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.34
_cell_volume                     1884.4(9)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7720
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.860
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.745490
_exptl_absorpt_correction_T_min  0.440463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinAbs 2012/ (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0618
_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)+(0.1018P)²+0.3083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5774
_reflns_number_total             7720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2542-s5.cif
_cod_data_source_block           4
_cod_original_cell_volume        1884.5(8)
_cod_database_code               1551922
_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_min   0.983
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3126(2) 0.22807(18) 0.16840(12) 0.0158(5) Uani 1 1 d . . . . .
Be1 Be 0.2666(3) 0.3075(3) 0.23983(17) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.3461(3) 0.2548(2) 0.08285(13) 0.0222(5) Uani 1 1 d . . . . .
C3 C 0.4294(3) 0.17530(19) 0.05947(13) 0.0203(5) Uani 1 1 d . . . . .
H3A H 0.5325 0.2221 0.0727 0.024 Uiso 1 1 calc R U . . .
H3B H 0.4122 0.1481 0.0014 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3774(3) 0.06459(19) 0.10684(13) 0.0189(5) Uani 1 1 d . . . . .
N5 N 0.32964(19) 0.11976(15) 0.17744(10) 0.0142(4) Uani 1 1 d . . . . .
C6 C 0.4367(4) 0.3895(2) 0.07822(17) 0.0421(8) Uani 1 1 d . . . . .
H6A H 0.4549 0.4021 0.0226 0.063 Uiso 1 1 calc R U . . .
H6B H 0.5273 0.4126 0.1106 0.063 Uiso 1 1 calc R U . . .
H6C H 0.3861 0.4400 0.0985 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2093(4) 0.2188(3) 0.02716(15) 0.0450(8) Uani 1 1 d . . . . .
H7A H 0.2316 0.2135 -0.0285 0.068 Uiso 1 1 calc R U . . .
H7B H 0.1683 0.2806 0.0364 0.068 Uiso 1 1 calc R U . . .
H7C H 0.1410 0.1394 0.0381 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2581(3) -0.0458(2) 0.05976(14) 0.0289(6) Uani 1 1 d . . . . .
H8A H 0.2240 -0.1120 0.0936 0.043 Uiso 1 1 calc R U . . .
H8B H 0.2944 -0.0738 0.0124 0.043 Uiso 1 1 calc R U . . .
H8C H 0.1796 -0.0223 0.0432 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4961(3) 0.0225(2) 0.13188(14) 0.0255(5) Uani 1 1 d . . . . .
H9A H 0.4638 -0.0349 0.1717 0.038 Uiso 1 1 calc R U . . .
H9B H 0.5800 0.0934 0.1549 0.038 Uiso 1 1 calc R U . . .
H9C H 0.5205 -0.0181 0.0851 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3143(2) 0.07428(17) 0.25356(12) 0.0142(4) Uani 1 1 d . . . . .
C11 C 0.1823(2) -0.01276(18) 0.26947(13) 0.0163(5) Uani 1 1 d . . . . .
C12 C 0.1703(2) -0.05530(18) 0.34409(13) 0.0184(5) Uani 1 1 d . . . . .
H12 H 0.0827 -0.1152 0.3553 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2838(3) -0.01182(19) 0.40223(13) 0.0206(5) Uani 1 1 d . . . . .
H13 H 0.2741 -0.0425 0.4526 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4116(2) 0.07638(19) 0.38683(13) 0.0194(5) Uani 1 1 d . . . . .
H14 H 0.4882 0.1068 0.4275 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0531(2) -0.06089(19) 0.20834(13) 0.0186(5) Uani 1 1 d . . . . .
H16 H 0.0843 -0.0264 0.1574 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4304(2) 0.12155(18) 0.31301(13) 0.0159(5) Uani 1 1 d . . . . .
C17 C -0.0661(3) -0.0206(2) 0.23376(15) 0.0255(5) Uani 1 1 d . . . . .
H17A H -0.1469 -0.0546 0.1930 0.038 Uiso 1 1 calc R U . . .
H17B H -0.0315 0.0687 0.2397 0.038 Uiso 1 1 calc R U . . .
H17C H -0.0962 -0.0503 0.2848 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0031(3) -0.2003(2) 0.19110(15) 0.0260(6) Uani 1 1 d . . . . .
H18A H -0.0724 -0.2274 0.1441 0.039 Uiso 1 1 calc R U . . .
H18B H -0.0489 -0.2371 0.2373 0.039 Uiso 1 1 calc R U . . .
H18C H 0.0760 -0.2256 0.1808 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5742(2) 0.21607(19) 0.29881(13) 0.0182(5) Uani 1 1 d . . . . .
H19 H 0.5711 0.2303 0.2414 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6085(3) 0.3389(2) 0.34989(14) 0.0218(5) Uani 1 1 d . . . . .
H20A H 0.7019 0.3969 0.3392 0.033 Uiso 1 1 calc R U . . .
H20B H 0.6093 0.3270 0.4065 0.033 Uiso 1 1 calc R U . . .
H20C H 0.5360 0.3713 0.3365 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6948(3) 0.1707(2) 0.31476(15) 0.0255(5) Uani 1 1 d . . . . .
H21A H 0.7838 0.2295 0.2991 0.038 Uiso 1 1 calc R U . . .
H21B H 0.6717 0.0911 0.2836 0.038 Uiso 1 1 calc R U . . .
H21C H 0.7055 0.1627 0.3717 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2190(2) 0.38529(17) 0.31130(12) 0.0133(4) Uani 1 1 d . . . . .
C32 C 0.1813(2) 0.35422(18) 0.39539(12) 0.0137(4) Uani 1 1 d . . . . .
C33 C 0.1023(2) 0.43828(18) 0.42151(13) 0.0159(5) Uani 1 1 d . . . . .
H33A H -0.0016 0.3942 0.4096 0.019 Uiso 1 1 calc R U . . .
H33B H 0.1226 0.4651 0.4796 0.019 Uiso 1 1 calc R U . . .
C34 C 0.1564(2) 0.54870(18) 0.37432(12) 0.0144(5) Uani 1 1 d . . . . .
N35 N 0.20550(19) 0.49508(15) 0.30413(10) 0.0125(4) Uani 1 1 d . . . . .
C36 C 0.0843(2) 0.21872(18) 0.39369(13) 0.0186(5) Uani 1 1 d . . . . .
H36A H -0.0038 0.2022 0.3592 0.022 Uiso 1 1 calc R U . . .
H36B H 0.1328 0.1680 0.3693 0.022 Uiso 1 1 calc R U . . .
C37 C 0.0446(3) 0.1804(2) 0.47521(15) 0.0275(6) Uani 1 1 d . . . . .
H37A H -0.0138 0.0917 0.4699 0.033 Uiso 1 1 calc R U . . .
H37B H -0.0129 0.2243 0.4978 0.033 Uiso 1 1 calc R U . . .
C38 C 0.1768(3) 0.2083(2) 0.53146(15) 0.0303(6) Uani 1 1 d . . . . .
H38A H 0.2261 0.1545 0.5132 0.036 Uiso 1 1 calc R U . . .
H38B H 0.1486 0.1908 0.5857 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2787(3) 0.3419(2) 0.53480(15) 0.0281(6) Uani 1 1 d . . . . .
H39A H 0.3673 0.3546 0.5676 0.034 Uiso 1 1 calc R U . . .
H39B H 0.2347 0.3952 0.5608 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3149(2) 0.3779(2) 0.45137(13) 0.0189(5) Uani 1 1 d . . . . .
H40A H 0.3684 0.3309 0.4279 0.023 Uiso 1 1 calc R U . . .
H40B H 0.3769 0.4657 0.4559 0.023 Uiso 1 1 calc R U . . .
C41 C 0.2762(2) 0.65854(19) 0.42184(13) 0.0192(5) Uani 1 1 d . . . . .
H41A H 0.3078 0.7263 0.3892 0.029 Uiso 1 1 calc R U . . .
H41B H 0.3561 0.6355 0.4361 0.029 Uiso 1 1 calc R U . . .
H41C H 0.2412 0.6839 0.4706 0.029 Uiso 1 1 calc R U . . .
C42 C 0.0384(2) 0.5918(2) 0.34994(13) 0.0191(5) Uani 1 1 d . . . . .
H42A H 0.0712 0.6499 0.3106 0.029 Uiso 1 1 calc R U . . .
H42B H 0.0141 0.6316 0.3971 0.029 Uiso 1 1 calc R U . . .
H42C H -0.0456 0.5214 0.3264 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2274(2) 0.54487(17) 0.22913(12) 0.0137(4) Uani 1 1 d . . . . .
C44 C 0.3619(2) 0.62938(18) 0.21549(12) 0.0151(5) Uani 1 1 d . . . . .
C45 C 0.3791(2) 0.67586(18) 0.14152(13) 0.0186(5) Uani 1 1 d . . . . .
H45 H 0.4689 0.7341 0.1318 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2681(3) 0.6386(2) 0.08267(13) 0.0225(5) Uani 1 1 d . . . . .
H46 H 0.2814 0.6714 0.0331 0.027 Uiso 1 1 calc R U . . .
C47 C 0.1379(3) 0.5534(2) 0.09610(13) 0.0244(5) Uani 1 1 d . . . . .
H47 H 0.0624 0.5275 0.0549 0.029 Uiso 1 1 calc R U . . .
C48 C 0.1136(2) 0.50387(19) 0.16854(12) 0.0172(5) Uani 1 1 d . . . . .
C49 C 0.4899(2) 0.67093(19) 0.27660(13) 0.0186(5) Uani 1 1 d . . . . .
H49 H 0.4581 0.6321 0.3261 0.022 Uiso 1 1 calc R U . . .
C50 C 0.5500(3) 0.8100(2) 0.29867(15) 0.0255(6) Uani 1 1 d . . . . .
H50A H 0.6214 0.8325 0.3444 0.038 Uiso 1 1 calc R U . . .
H50B H 0.4729 0.8361 0.3126 0.038 Uiso 1 1 calc R U . . .
H50C H 0.5940 0.8501 0.2531 0.038 Uiso 1 1 calc R U . . .
C51 C 0.6064(3) 0.6300(2) 0.24684(15) 0.0271(6) Uani 1 1 d . . . . .
H51A H 0.6856 0.6552 0.2884 0.041 Uiso 1 1 calc R U . . .
H51B H 0.6403 0.6678 0.1986 0.041 Uiso 1 1 calc R U . . .
H51C H 0.5678 0.5409 0.2345 0.041 Uiso 1 1 calc R U . . .
C52 C -0.0328(2) 0.4094(2) 0.17853(13) 0.0207(5) Uani 1 1 d . . . . .
H52 H -0.0334 0.3895 0.2348 0.025 Uiso 1 1 calc R U . . .
C53 C -0.1505(3) 0.4581(2) 0.16376(15) 0.0255(5) Uani 1 1 d . . . . .
H53A H -0.2409 0.3993 0.1778 0.038 Uiso 1 1 calc R U . . .
H53B H -0.1592 0.4697 0.1073 0.038 Uiso 1 1 calc R U . . .
H53C H -0.1265 0.5364 0.1968 0.038 Uiso 1 1 calc R U . . .
C54 C -0.0674(3) 0.2902(2) 0.12281(15) 0.0267(6) Uani 1 1 d . . . . .
H54A H -0.1616 0.2315 0.1315 0.040 Uiso 1 1 calc R U . . .
H54B H 0.0039 0.2558 0.1343 0.040 Uiso 1 1 calc R U . . .
H54C H -0.0665 0.3075 0.0671 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 C1 C2 106.07(17) . .
N5 C1 Be1 124.04(18) . .
C2 C1 Be1 129.88(19) . .
C31 Be1 C1 179.3(2) . .
C6 C2 C3 110.3(2) . .
C6 C2 C1 112.49(19) . .
C3 C2 C1 103.13(17) . .
C6 C2 C7 108.3(2) . .
C3 C2 C7 111.3(2) . .
C1 C2 C7 111.3(2) . .
C2 C3 C4 107.10(18) . .
C2 C3 H3A 110.3 . .
C4 C3 H3A 110.3 . .
C2 C3 H3B 110.3 . .
C4 C3 H3B 110.3 . .
H3A C3 H3B 108.6 . .
N5 C4 C9 111.43(18) . .
N5 C4 C8 113.52(19) . .
C9 C4 C8 107.25(19) . .
N5 C4 C3 99.49(16) . .
C9 C4 C3 112.7(2) . .
C8 C4 C3 112.48(19) . .
C1 N5 C10 119.41(17) . .
C1 N5 C4 115.90(17) . .
C10 N5 C4 124.42(17) . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 121.00(19) . .
C11 C10 N5 119.62(19) . .
C15 C10 N5 119.32(18) . .
C12 C11 C10 118.4(2) . .
C12 C11 C16 119.17(19) . .
C10 C11 C16 122.41(19) . .
C13 C12 C11 121.2(2) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C14 C13 C12 119.9(2) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 121.5(2) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C11 C16 C18 111.12(19) . .
C11 C16 C17 112.54(18) . .
C18 C16 C17 110.16(19) . .
C11 C16 H16 107.6 . .
C18 C16 H16 107.6 . .
C17 C16 H16 107.6 . .
C14 C15 C10 117.95(19) . .
C14 C15 C19 119.2(2) . .
C10 C15 C19 122.86(19) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C19 C20 112.11(18) . .
C15 C19 C21 111.70(18) . .
C20 C19 C21 109.34(19) . .
C15 C19 H19 107.8 . .
C20 C19 H19 107.8 . .
C21 C19 H19 107.8 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N35 C31 C32 106.43(17) . .
N35 C31 Be1 124.40(18) . .
C32 C31 Be1 129.17(18) . .
C31 C32 C36 110.83(17) . .
C31 C32 C40 111.56(17) . .
C36 C32 C40 107.50(17) . .
C31 C32 C33 103.33(16) . .
C36 C32 C33 111.06(17) . .
C40 C32 C33 112.59(17) . .
C34 C33 C32 106.78(16) . .
C34 C33 H33A 110.4 . .
C32 C33 H33A 110.4 . .
C34 C33 H33B 110.4 . .
C32 C33 H33B 110.4 . .
H33A C33 H33B 108.6 . .
N35 C34 C42 112.06(17) . .
N35 C34 C33 100.37(15) . .
C42 C34 C33 112.00(18) . .
N35 C34 C41 112.83(18) . .
C42 C34 C41 107.17(17) . .
C33 C34 C41 112.47(18) . .
C31 N35 C43 119.16(16) . .
C31 N35 C34 116.29(16) . .
C43 N35 C34 124.34(16) . .
C37 C36 C32 113.93(19) . .
C37 C36 H36A 108.8 . .
C32 C36 H36A 108.8 . .
C37 C36 H36B 108.8 . .
C32 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
C36 C37 C38 110.8(2) . .
C36 C37 H37A 109.5 . .
C38 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C37 C38 C39 111.6(2) . .
C37 C38 H38A 109.3 . .
C39 C38 H38A 109.3 . .
C37 C38 H38B 109.3 . .
C39 C38 H38B 109.3 . .
H38A C38 H38B 108.0 . .
C38 C39 C40 111.7(2) . .
C38 C39 H39A 109.3 . .
C40 C39 H39A 109.3 . .
C38 C39 H39B 109.3 . .
C40 C39 H39B 109.3 . .
H39A C39 H39B 107.9 . .
C39 C40 C32 112.26(19) . .
C39 C40 H40A 109.2 . .
C32 C40 H40A 109.2 . .
C39 C40 H40B 109.2 . .
C32 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C34 C41 H41A 109.5 . .
C34 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C34 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C34 C42 H42A 109.5 . .
C34 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C34 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 120.77(19) . .
C44 C43 N35 120.18(19) . .
C48 C43 N35 119.00(18) . .
C45 C44 C43 118.5(2) . .
C45 C44 C49 118.49(19) . .
C43 C44 C49 122.99(18) . .
C46 C45 C44 121.2(2) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C47 C46 C45 119.7(2) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C46 C47 C48 121.9(2) . .
C46 C47 H47 119.0 . .
C48 C47 H47 119.0 . .
C47 C48 C43 117.9(2) . .
C47 C48 C52 118.8(2) . .
C43 C48 C52 123.33(19) . .
C44 C49 C51 111.47(19) . .
C44 C49 C50 111.37(19) . .
C51 C49 C50 110.10(19) . .
C44 C49 H49 107.9 . .
C51 C49 H49 107.9 . .
C50 C49 H49 107.9 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C48 C52 C53 111.93(19) . .
C48 C52 C54 111.97(19) . .
C53 C52 C54 109.00(19) . .
C48 C52 H52 107.9 . .
C53 C52 H52 107.9 . .
C54 C52 H52 107.9 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N5 1.385(3) .
C1 C2 1.534(3) .
C1 Be1 1.659(4) .
Be1 C31 1.657(4) .
C2 C6 1.530(3) .
C2 C3 1.532(3) .
C2 C7 1.538(4) .
C3 C4 1.537(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N5 1.499(3) .
C4 C9 1.532(3) .
C4 C8 1.534(3) .
N5 C10 1.432(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.412(3) .
C10 C15 1.417(3) .
C11 C12 1.394(3) .
C11 C16 1.525(3) .
C12 C13 1.386(3) .
C12 H12 0.9500 .
C13 C14 1.385(3) .
C13 H13 0.9500 .
C14 C15 1.395(3) .
C14 H14 0.9500 .
C16 C18 1.532(3) .
C16 C17 1.532(3) .
C16 H16 1.0000 .
C15 C19 1.521(3) .
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 1.537(3) .
C19 C21 1.540(3) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C31 N35 1.380(3) .
C31 C32 1.530(3) .
C32 C36 1.538(3) .
C32 C40 1.539(3) .
C32 C33 1.552(3) .
C33 C34 1.533(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N35 1.492(3) .
C34 C42 1.529(3) .
C34 C41 1.536(3) .
N35 C43 1.438(3) .
C36 C37 1.515(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.522(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.531(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.531(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.406(3) .
C43 C48 1.415(3) .
C44 C45 1.404(3) .
C44 C49 1.519(3) .
C45 C46 1.379(3) .
C45 H45 0.9500 .
C46 C47 1.379(3) .
C46 H46 0.9500 .
C47 C48 1.398(3) .
C47 H47 0.9500 .
C48 C52 1.522(3) .
C49 C51 1.534(3) .
C49 C50 1.535(3) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.538(3) .
C52 C54 1.540(3) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
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
N5 C1 C2 C6 -137.4(2) . . . .
Be1 C1 C2 C6 41.9(4) . . . .
N5 C1 C2 C3 -18.6(2) . . . .
Be1 C1 C2 C3 160.7(2) . . . .
N5 C1 C2 C7 100.8(2) . . . .
Be1 C1 C2 C7 -79.9(3) . . . .
C6 C2 C3 C4 149.0(2) . . . .
C1 C2 C3 C4 28.7(2) . . . .
C7 C2 C3 C4 -90.7(2) . . . .
C2 C3 C4 N5 -26.6(2) . . . .
C2 C3 C4 C9 -144.74(19) . . . .
C2 C3 C4 C8 93.9(2) . . . .
C2 C1 N5 C10 176.06(18) . . . .
Be1 C1 N5 C10 -3.3(3) . . . .
C2 C1 N5 C4 1.8(3) . . . .
Be1 C1 N5 C4 -177.6(2) . . . .
C9 C4 N5 C1 134.7(2) . . . .
C8 C4 N5 C1 -104.1(2) . . . .
C3 C4 N5 C1 15.6(2) . . . .
C9 C4 N5 C10 -39.3(3) . . . .
C8 C4 N5 C10 81.9(3) . . . .
C3 C4 N5 C10 -158.35(19) . . . .
C1 N5 C10 C11 95.2(2) . . . .
C4 N5 C10 C11 -91.1(3) . . . .
C1 N5 C10 C15 -82.0(3) . . . .
C4 N5 C10 C15 91.7(2) . . . .
C15 C10 C11 C12 -2.7(3) . . . .
N5 C10 C11 C12 -179.89(18) . . . .
C15 C10 C11 C16 176.93(19) . . . .
N5 C10 C11 C16 -0.2(3) . . . .
C10 C11 C12 C13 1.3(3) . . . .
C16 C11 C12 C13 -178.4(2) . . . .
C11 C12 C13 C14 0.7(3) . . . .
C12 C13 C14 C15 -1.3(3) . . . .
C12 C11 C16 C18 -57.2(3) . . . .
C10 C11 C16 C18 123.1(2) . . . .
C12 C11 C16 C17 66.8(3) . . . .
C10 C11 C16 C17 -112.8(2) . . . .
C13 C14 C15 C10 -0.1(3) . . . .
C13 C14 C15 C19 -178.5(2) . . . .
C11 C10 C15 C14 2.1(3) . . . .
N5 C10 C15 C14 179.30(18) . . . .
C11 C10 C15 C19 -179.55(19) . . . .
N5 C10 C15 C19 -2.4(3) . . . .
C14 C15 C19 C20 -67.8(3) . . . .
C10 C15 C19 C20 113.9(2) . . . .
C14 C15 C19 C21 55.3(3) . . . .
C10 C15 C19 C21 -122.9(2) . . . .
N35 C31 C32 C36 136.06(18) . . . .
Be1 C31 C32 C36 -43.7(3) . . . .
N35 C31 C32 C40 -104.2(2) . . . .
Be1 C31 C32 C40 76.0(3) . . . .
N35 C31 C32 C33 17.0(2) . . . .
Be1 C31 C32 C33 -162.7(2) . . . .
C31 C32 C33 C34 -25.9(2) . . . .
C36 C32 C33 C34 -144.78(18) . . . .
C40 C32 C33 C34 94.6(2) . . . .
C32 C33 C34 N35 23.9(2) . . . .
C32 C33 C34 C42 142.99(18) . . . .
C32 C33 C34 C41 -96.2(2) . . . .
C32 C31 N35 C43 -176.87(18) . . . .
Be1 C31 N35 C43 2.9(3) . . . .
C32 C31 N35 C34 -1.9(2) . . . .
Be1 C31 N35 C34 177.9(2) . . . .
C42 C34 N35 C31 -133.14(19) . . . .
C33 C34 N35 C31 -14.1(2) . . . .
C41 C34 N35 C31 105.8(2) . . . .
C42 C34 N35 C43 41.5(3) . . . .
C33 C34 N35 C43 160.54(19) . . . .
C41 C34 N35 C43 -79.6(2) . . . .
C31 C32 C36 C37 178.92(19) . . . .
C40 C32 C36 C37 56.8(2) . . . .
C33 C32 C36 C37 -66.8(2) . . . .
C32 C36 C37 C38 -56.4(3) . . . .
C36 C37 C38 C39 53.0(3) . . . .
C37 C38 C39 C40 -53.4(3) . . . .
C38 C39 C40 C32 56.0(3) . . . .
C31 C32 C40 C39 -177.42(17) . . . .
C36 C32 C40 C39 -55.7(2) . . . .
C33 C32 C40 C39 66.9(2) . . . .
C31 N35 C43 C44 -93.9(2) . . . .
C34 N35 C43 C44 91.6(3) . . . .
C31 N35 C43 C48 83.6(3) . . . .
C34 N35 C43 C48 -90.9(2) . . . .
C48 C43 C44 C45 2.5(3) . . . .
N35 C43 C44 C45 179.95(18) . . . .
C48 C43 C44 C49 -176.38(19) . . . .
N35 C43 C44 C49 1.1(3) . . . .
C43 C44 C45 C46 -1.1(3) . . . .
C49 C44 C45 C46 177.8(2) . . . .
C44 C45 C46 C47 -0.5(3) . . . .
C45 C46 C47 C48 0.8(4) . . . .
C46 C47 C48 C43 0.6(3) . . . .
C46 C47 C48 C52 -179.4(2) . . . .
C44 C43 C48 C47 -2.3(3) . . . .
N35 C43 C48 C47 -179.75(19) . . . .
C44 C43 C48 C52 177.80(19) . . . .
N35 C43 C48 C52 0.3(3) . . . .
C45 C44 C49 C51 -64.0(2) . . . .
C43 C44 C49 C51 114.9(2) . . . .
C45 C44 C49 C50 59.4(3) . . . .
C43 C44 C49 C50 -121.7(2) . . . .
C47 C48 C52 C53 -56.7(3) . . . .
C43 C48 C52 C53 123.2(2) . . . .
C47 C48 C52 C54 66.0(3) . . . .
C43 C48 C52 C54 -114.0(2) . . . .
