#------------------------------------------------------------------------------
#$Date: 2019-07-01 12:05:24 +0300 (Mon, 01 Jul 2019) $
#$Revision: 216648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551919.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_1551919
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         'C20 H31 Be Cl2 N'
_chemical_formula_sum            'C20 H31 Be Cl2 N'
_chemical_formula_weight         365.37
_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     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.871(18)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.883(13)
_cell_length_b                   9.955(3)
_cell_length_c                   28.329(9)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.18
_cell_volume                     6207(4)
_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 0.999
_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_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.850
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0396
_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)+(0.0400P)²+1.5010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9122
_reflns_number_total             12694
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2542-s2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6208(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1551919
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+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 0.19476(2) 0.59345(4) 0.53430(2) 0.02384(11) Uani 1 1 d . . . . .
C1 C 0.16936(8) 0.31138(16) 0.47522(6) 0.0129(4) Uani 1 1 d . . . . .
Be1 Be 0.16101(11) 0.4889(2) 0.47682(9) 0.0175(5) Uani 1 1 d . . . . .
Cl2 Cl 0.13189(2) 0.57519(5) 0.41451(2) 0.02480(11) Uani 1 1 d . . . . .
N2 N 0.13186(6) 0.21379(13) 0.47589(5) 0.0122(3) Uani 1 1 d . . . . .
C3 C 0.15375(8) 0.07264(16) 0.46603(6) 0.0156(4) Uani 1 1 d . . . . .
C4 C 0.21087(8) 0.10951(17) 0.45045(6) 0.0169(4) Uani 1 1 d . . . . .
H4A H 0.2026 0.1038 0.4143 0.020 Uiso 1 1 calc R U . . .
H4B H 0.2445 0.0472 0.4656 0.020 Uiso 1 1 calc R U . . .
C5 C 0.22800(8) 0.25378(17) 0.46792(6) 0.0154(4) Uani 1 1 d . . . . .
C6 C 0.10614(8) 0.00265(17) 0.42528(6) 0.0201(4) Uani 1 1 d . . . . .
H6A H 0.1212 -0.0859 0.4191 0.030 Uiso 1 1 calc R U . . .
H6B H 0.0979 0.0569 0.3953 0.030 Uiso 1 1 calc R U . . .
H6C H 0.0686 -0.0081 0.4352 0.030 Uiso 1 1 calc R U . . .
C7 C 0.16676(8) -0.01491(17) 0.51215(6) 0.0191(4) Uani 1 1 d . . . . .
H7A H 0.1804 -0.1039 0.5048 0.029 Uiso 1 1 calc R U . . .
H7B H 0.1297 -0.0241 0.5228 0.029 Uiso 1 1 calc R U . . .
H7C H 0.1986 0.0272 0.5383 0.029 Uiso 1 1 calc R U . . .
C8 C 0.27639(8) 0.25851(18) 0.51782(6) 0.0211(4) Uani 1 1 d . . . . .
H8A H 0.3149 0.2236 0.5141 0.032 Uiso 1 1 calc R U . . .
H8B H 0.2631 0.2034 0.5416 0.032 Uiso 1 1 calc R U . . .
H8C H 0.2820 0.3516 0.5295 0.032 Uiso 1 1 calc R U . . .
C9 C 0.25053(8) 0.33578(18) 0.43061(7) 0.0214(4) Uani 1 1 d . . . . .
H9A H 0.2861 0.2917 0.4246 0.032 Uiso 1 1 calc R U . . .
H9B H 0.2617 0.4263 0.4436 0.032 Uiso 1 1 calc R U . . .
H9C H 0.2182 0.3418 0.3998 0.032 Uiso 1 1 calc R U . . .
C10 C 0.07371(8) 0.23342(16) 0.48771(6) 0.0128(4) Uani 1 1 d . . . . .
C11 C 0.02031(8) 0.25400(16) 0.45005(6) 0.0160(4) Uani 1 1 d . . . . .
C12 C -0.03393(8) 0.26704(18) 0.46326(7) 0.0211(4) Uani 1 1 d . . . . .
H12 H -0.0709 0.2798 0.4384 0.025 Uiso 1 1 calc R U . . .
C13 C -0.03502(9) 0.26176(18) 0.51178(7) 0.0231(4) Uani 1 1 d . . . . .
H13 H -0.0725 0.2693 0.5200 0.028 Uiso 1 1 calc R U . . .
C14 C 0.01858(8) 0.24552(17) 0.54827(7) 0.0204(4) Uani 1 1 d . . . . .
H14 H 0.0175 0.2441 0.5816 0.024 Uiso 1 1 calc R U . . .
C15 C 0.07404(8) 0.23112(16) 0.53764(6) 0.0159(4) Uani 1 1 d . . . . .
C16 C 0.01718(8) 0.27257(17) 0.39599(6) 0.0186(4) Uani 1 1 d . . . . .
H16 H 0.0592 0.2646 0.3920 0.022 Uiso 1 1 calc R U . . .
C17 C -0.00789(9) 0.41240(19) 0.37831(7) 0.0282(5) Uani 1 1 d . . . . .
H17A H -0.0047 0.4275 0.3449 0.042 Uiso 1 1 calc R U . . .
H17B H 0.0156 0.4810 0.4003 0.042 Uiso 1 1 calc R U . . .
H17C H -0.0506 0.4179 0.3784 0.042 Uiso 1 1 calc R U . . .
C18 C -0.02358(9) 0.16752(19) 0.36301(7) 0.0245(4) Uani 1 1 d . . . . .
H18A H -0.0216 0.1790 0.3291 0.037 Uiso 1 1 calc R U . . .
H18B H -0.0656 0.1793 0.3644 0.037 Uiso 1 1 calc R U . . .
H18C H -0.0095 0.0772 0.3745 0.037 Uiso 1 1 calc R U . . .
C19 C 0.13078(8) 0.21951(18) 0.58066(6) 0.0187(4) Uani 1 1 d . . . . .
H19 H 0.1665 0.2054 0.5673 0.022 Uiso 1 1 calc R U . . .
C20 C 0.12721(9) 0.10014(18) 0.61418(6) 0.0237(4) Uani 1 1 d . . . . .
H20A H 0.1669 0.0868 0.6379 0.035 Uiso 1 1 calc R U . . .
H20B H 0.1158 0.0189 0.5943 0.035 Uiso 1 1 calc R U . . .
H20C H 0.0966 0.1187 0.6317 0.035 Uiso 1 1 calc R U . . .
C21 C 0.14151(10) 0.34823(19) 0.61136(7) 0.0269(5) Uani 1 1 d . . . . .
H21A H 0.1806 0.3422 0.6364 0.040 Uiso 1 1 calc R U . . .
H21B H 0.1088 0.3595 0.6273 0.040 Uiso 1 1 calc R U . . .
H21C H 0.1420 0.4255 0.5900 0.040 Uiso 1 1 calc R U . . .
Cl31 Cl 0.30523(2) 1.12167(5) 0.30663(2) 0.02835(12) Uani 1 1 d . . . . .
C31 C 0.33053(8) 0.82289(17) 0.35149(6) 0.0144(4) Uani 1 1 d . . . . .
Be31 Be 0.33831(11) 1.0006(2) 0.35926(9) 0.0180(5) Uani 1 1 d . . . . .
Cl32 Cl 0.36664(2) 1.06651(5) 0.42472(2) 0.02719(12) Uani 1 1 d . . . . .
N32 N 0.36633(6) 0.73086(13) 0.34236(5) 0.0129(3) Uani 1 1 d . . . . .
C33 C 0.34337(8) 0.58545(17) 0.34220(6) 0.0175(4) Uani 1 1 d . . . . .
C34 C 0.27725(8) 0.61215(18) 0.34077(7) 0.0229(4) Uani 1 1 d . . . . .
H34A H 0.2636 0.5476 0.3621 0.027 Uiso 1 1 calc R U . . .
H34B H 0.2508 0.6022 0.3069 0.027 Uiso 1 1 calc R U . . .
C35 C 0.27370(8) 0.75614(17) 0.35902(6) 0.0177(4) Uani 1 1 d . . . . .
C36 C 0.37963(9) 0.51100(18) 0.38776(7) 0.0254(4) Uani 1 1 d . . . . .
H36A H 0.3623 0.4213 0.3886 0.038 Uiso 1 1 calc R U . . .
H36B H 0.3780 0.5611 0.4171 0.038 Uiso 1 1 calc R U . . .
H36C H 0.4220 0.5026 0.3869 0.038 Uiso 1 1 calc R U . . .
C37 C 0.34872(10) 0.50893(19) 0.29719(7) 0.0279(5) Uani 1 1 d . . . . .
H37A H 0.3347 0.4164 0.2987 0.042 Uiso 1 1 calc R U . . .
H37B H 0.3912 0.5082 0.2963 0.042 Uiso 1 1 calc R U . . .
H37C H 0.3237 0.5528 0.2676 0.042 Uiso 1 1 calc R U . . .
C38 C 0.21602(9) 0.8272(2) 0.32953(8) 0.0323(5) Uani 1 1 d . . . . .
H38A H 0.1803 0.7808 0.3344 0.048 Uiso 1 1 calc R U . . .
H38B H 0.2144 0.8258 0.2946 0.048 Uiso 1 1 calc R U . . .
H38C H 0.2163 0.9204 0.3407 0.048 Uiso 1 1 calc R U . . .
C39 C 0.27743(9) 0.7642(2) 0.41378(7) 0.0292(5) Uani 1 1 d . . . . .
H39A H 0.2431 0.7156 0.4201 0.044 Uiso 1 1 calc R U . . .
H39B H 0.2760 0.8585 0.4234 0.044 Uiso 1 1 calc R U . . .
H39C H 0.3156 0.7236 0.4329 0.044 Uiso 1 1 calc R U . . .
C40 C 0.42466(8) 0.76047(16) 0.33249(6) 0.0146(4) Uani 1 1 d . . . . .
C41 C 0.47794(8) 0.76580(17) 0.37122(6) 0.0172(4) Uani 1 1 d . . . . .
C43 C 0.53256(9) 0.78880(18) 0.35949(7) 0.0251(4) Uani 1 1 d . . . . .
H43 H 0.5694 0.7930 0.3851 0.030 Uiso 1 1 calc R U . . .
C44 C 0.53414(9) 0.80558(19) 0.31150(8) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.5719 0.8190 0.3042 0.033 Uiso 1 1 calc R U . . .
C45 C 0.48098(9) 0.80278(18) 0.27422(7) 0.0239(4) Uani 1 1 d . . . . .
H45 H 0.4826 0.8161 0.2414 0.029 Uiso 1 1 calc R U . . .
C46 C 0.42478(8) 0.78099(17) 0.28318(6) 0.0176(4) Uani 1 1 d . . . . .
C47 C 0.48084(9) 0.75443(18) 0.42552(6) 0.0223(4) Uani 1 1 d . . . . .
H47 H 0.4388 0.7390 0.4285 0.027 Uiso 1 1 calc R U . . .
C48 C 0.50553(10) 0.8844(2) 0.45282(7) 0.0314(5) Uani 1 1 d . . . . .
H48A H 0.5037 0.8781 0.4869 0.047 Uiso 1 1 calc R U . . .
H48B H 0.4809 0.9607 0.4367 0.047 Uiso 1 1 calc R U . . .
H48C H 0.5478 0.8976 0.4523 0.047 Uiso 1 1 calc R U . . .
C49 C 0.52134(10) 0.6380(2) 0.45081(8) 0.0349(5) Uani 1 1 d . . . . .
H49A H 0.5180 0.6279 0.4844 0.052 Uiso 1 1 calc R U . . .
H49B H 0.5637 0.6568 0.4517 0.052 Uiso 1 1 calc R U . . .
H49C H 0.5082 0.5547 0.4325 0.052 Uiso 1 1 calc R U . . .
C50 C 0.36836(9) 0.78741(18) 0.23995(6) 0.0216(4) Uani 1 1 d . . . . .
H50 H 0.3321 0.7677 0.2521 0.026 Uiso 1 1 calc R U . . .
C51 C 0.36109(11) 0.9281(2) 0.21752(7) 0.0356(5) Uani 1 1 d . . . . .
H51A H 0.3224 0.9338 0.1919 0.053 Uiso 1 1 calc R U . . .
H51B H 0.3946 0.9463 0.2031 0.053 Uiso 1 1 calc R U . . .
H51C H 0.3616 0.9946 0.2431 0.053 Uiso 1 1 calc R U . . .
C52 C 0.36975(9) 0.6857(2) 0.19939(7) 0.0265(5) Uani 1 1 d . . . . .
H52A H 0.3300 0.6839 0.1750 0.040 Uiso 1 1 calc R U . . .
H52B H 0.3791 0.5961 0.2139 0.040 Uiso 1 1 calc R U . . .
H52C H 0.4010 0.7122 0.1835 0.040 Uiso 1 1 calc R U . . .
Cl61 Cl 0.69782(2) -0.07410(4) 0.35755(2) 0.02411(11) Uani 1 1 d . . . . .
C61 C 0.67238(8) 0.22030(17) 0.30990(6) 0.0138(4) Uani 1 1 d . . . . .
Be61 Be 0.66304(11) 0.0431(2) 0.30393(8) 0.0166(5) Uani 1 1 d . . . . .
Cl62 Cl 0.63185(2) -0.02968(5) 0.23964(2) 0.02452(11) Uani 1 1 d . . . . .
N62 N 0.63850(6) 0.31333(13) 0.32087(5) 0.0125(3) Uani 1 1 d . . . . .
C63 C 0.66228(8) 0.45802(16) 0.31946(6) 0.0162(4) Uani 1 1 d . . . . .
C64 C 0.72737(8) 0.42826(17) 0.31844(6) 0.0183(4) Uani 1 1 d . . . . .
H64A H 0.7554 0.4361 0.3518 0.022 Uiso 1 1 calc R U . . .
H64B H 0.7404 0.4925 0.2966 0.022 Uiso 1 1 calc R U . . .
C65 C 0.72780(8) 0.28441(17) 0.29914(6) 0.0167(4) Uani 1 1 d . . . . .
C66 C 0.65928(9) 0.53758(17) 0.36453(6) 0.0216(4) Uani 1 1 d . . . . .
H66A H 0.6734 0.6295 0.3620 0.032 Uiso 1 1 calc R U . . .
H66B H 0.6852 0.4948 0.3940 0.032 Uiso 1 1 calc R U . . .
H66C H 0.6173 0.5397 0.3667 0.032 Uiso 1 1 calc R U . . .
C67 C 0.62490(9) 0.53238(18) 0.27386(6) 0.0223(4) Uani 1 1 d . . . . .
H67A H 0.6429 0.6209 0.2720 0.034 Uiso 1 1 calc R U . . .
H67B H 0.5831 0.5435 0.2759 0.034 Uiso 1 1 calc R U . . .
H67C H 0.6248 0.4804 0.2445 0.034 Uiso 1 1 calc R U . . .
C68 C 0.71922(9) 0.27787(19) 0.24326(6) 0.0231(4) Uani 1 1 d . . . . .
H68A H 0.7533 0.3229 0.2352 0.035 Uiso 1 1 calc R U . . .
H68B H 0.6812 0.3228 0.2262 0.035 Uiso 1 1 calc R U . . .
H68C H 0.7177 0.1838 0.2328 0.035 Uiso 1 1 calc R U . . .
C69 C 0.78591(8) 0.20865(19) 0.32538(7) 0.0258(4) Uani 1 1 d . . . . .
H69A H 0.8212 0.2554 0.3200 0.039 Uiso 1 1 calc R U . . .
H69B H 0.7841 0.1172 0.3123 0.039 Uiso 1 1 calc R U . . .
H69C H 0.7895 0.2049 0.3606 0.039 Uiso 1 1 calc R U . . .
C70 C 0.58182(8) 0.28256(16) 0.33362(6) 0.0144(4) Uani 1 1 d . . . . .
C71 C 0.58500(8) 0.26002(17) 0.38343(6) 0.0184(4) Uani 1 1 d . . . . .
C72 C 0.53065(9) 0.23164(19) 0.39467(7) 0.0254(4) Uani 1 1 d . . . . .
H72 H 0.5312 0.2172 0.4279 0.031 Uiso 1 1 calc R U . . .
C73 C 0.47618(9) 0.2240(2) 0.35887(7) 0.0288(5) Uani 1 1 d . . . . .
H73 H 0.4398 0.2051 0.3676 0.035 Uiso 1 1 calc R U . . .
C74 C 0.47468(9) 0.24384(18) 0.31038(7) 0.0245(4) Uani 1 1 d . . . . .
H74 H 0.4370 0.2370 0.2859 0.029 Uiso 1 1 calc R U . . .
C75 C 0.52713(8) 0.27370(17) 0.29646(6) 0.0171(4) Uani 1 1 d . . . . .
C76 C 0.64283(9) 0.26214(18) 0.42548(6) 0.0201(4) Uani 1 1 d . . . . .
H76 H 0.6775 0.2848 0.4118 0.024 Uiso 1 1 calc R U . . .
C77 C 0.65568(10) 0.12529(19) 0.45085(7) 0.0292(5) Uani 1 1 d . . . . .
H77A H 0.6955 0.1273 0.4751 0.044 Uiso 1 1 calc R U . . .
H77B H 0.6555 0.0557 0.4263 0.044 Uiso 1 1 calc R U . . .
H77C H 0.6242 0.1053 0.4674 0.044 Uiso 1 1 calc R U . . .
C78 C 0.63968(9) 0.36926(19) 0.46370(7) 0.0252(4) Uani 1 1 d . . . . .
H78A H 0.6796 0.3783 0.4875 0.038 Uiso 1 1 calc R U . . .
H78B H 0.6097 0.3424 0.4808 0.038 Uiso 1 1 calc R U . . .
H78C H 0.6277 0.4555 0.4472 0.038 Uiso 1 1 calc R U . . .
C79 C 0.52057(8) 0.29142(18) 0.24185(6) 0.0204(4) Uani 1 1 d . . . . .
H79 H 0.5616 0.3109 0.2373 0.024 Uiso 1 1 calc R U . . .
C80 C 0.49541(9) 0.1642(2) 0.21276(7) 0.0325(5) Uani 1 1 d . . . . .
H80A H 0.4955 0.1758 0.1784 0.049 Uiso 1 1 calc R U . . .
H80B H 0.4537 0.1485 0.2144 0.049 Uiso 1 1 calc R U . . .
H80C H 0.5209 0.0872 0.2268 0.049 Uiso 1 1 calc R U . . .
C81 C 0.47809(9) 0.4089(2) 0.22068(7) 0.0305(5) Uani 1 1 d . . . . .
H81A H 0.4779 0.4238 0.1864 0.046 Uiso 1 1 calc R U . . .
H81B H 0.4924 0.4902 0.2398 0.046 Uiso 1 1 calc R U . . .
H81C H 0.4368 0.3876 0.2222 0.046 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'
Cl Cl 0.1484 0.1585 '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
N2 C1 C5 109.27(14) . .
N2 C1 Be1 131.76(15) . .
C5 C1 Be1 118.79(14) . .
C1 Be1 Cl1 122.83(14) . .
C1 Be1 Cl2 115.83(14) . .
Cl1 Be1 Cl2 120.00(12) . .
C1 N2 C10 123.08(14) . .
C1 N2 C3 115.46(14) . .
C10 N2 C3 121.39(13) . .
C6 C3 C7 108.57(14) . .
C6 C3 C4 112.38(14) . .
C7 C3 C4 113.56(15) . .
C6 C3 N2 110.71(14) . .
C7 C3 N2 111.17(13) . .
C4 C3 N2 100.28(12) . .
C3 C4 C5 107.08(13) . .
C3 C4 H4A 110.3 . .
C5 C4 H4A 110.3 . .
C3 C4 H4B 110.3 . .
C5 C4 H4B 110.3 . .
H4A C4 H4B 108.6 . .
C1 C5 C9 111.59(14) . .
C1 C5 C4 103.83(14) . .
C9 C5 C4 112.37(14) . .
C1 C5 C8 107.62(14) . .
C9 C5 C8 108.90(15) . .
C4 C5 C8 112.39(14) . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 122.01(15) . .
C11 C10 N2 120.07(14) . .
C15 C10 N2 117.92(15) . .
C12 C11 C10 117.62(16) . .
C12 C11 C16 117.17(16) . .
C10 C11 C16 125.08(15) . .
C13 C12 C11 121.45(18) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C14 C13 C12 119.67(17) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 121.80(17) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C10 117.40(17) . .
C14 C15 C19 117.63(15) . .
C10 C15 C19 124.92(15) . .
C11 C16 C18 112.47(14) . .
C11 C16 C17 110.36(15) . .
C18 C16 C17 107.95(15) . .
C11 C16 H16 108.7 . .
C18 C16 H16 108.7 . .
C17 C16 H16 108.7 . .
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 C21 111.12(15) . .
C15 C19 C20 112.04(15) . .
C21 C19 C20 108.89(14) . .
C15 C19 H19 108.2 . .
C21 C19 H19 108.2 . .
C20 C19 H19 108.2 . .
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 . .
N32 C31 C35 109.15(15) . .
N32 C31 Be31 132.45(15) . .
C35 C31 Be31 118.31(14) . .
C31 Be31 Cl31 121.68(14) . .
C31 Be31 Cl32 117.20(14) . .
Cl31 Be31 Cl32 120.01(12) . .
C31 N32 C40 123.48(14) . .
C31 N32 C33 115.45(14) . .
C40 N32 C33 121.07(13) . .
C37 C33 C36 108.49(15) . .
C37 C33 C34 111.85(16) . .
C36 C33 C34 114.45(15) . .
C37 C33 N32 111.61(13) . .
C36 C33 N32 110.42(14) . .
C34 C33 N32 99.87(13) . .
C33 C34 C35 107.31(15) . .
C33 C34 H34A 110.3 . .
C35 C34 H34A 110.3 . .
C33 C34 H34B 110.3 . .
C35 C34 H34B 110.3 . .
H34A C34 H34B 108.5 . .
C31 C35 C38 111.31(15) . .
C31 C35 C39 107.76(15) . .
C38 C35 C39 109.27(15) . .
C31 C35 C34 103.54(14) . .
C38 C35 C34 111.44(16) . .
C39 C35 C34 113.37(15) . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C35 C39 H39A 109.5 . .
C35 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C35 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C46 122.18(16) . .
C41 C40 N32 120.07(15) . .
C46 C40 N32 117.75(16) . .
C43 C41 C40 117.61(16) . .
C43 C41 C47 117.19(17) . .
C40 C41 C47 125.14(16) . .
C44 C43 C41 121.36(19) . .
C44 C43 H43 119.3 . .
C41 C43 H43 119.3 . .
C45 C44 C43 119.85(17) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 121.96(18) . .
C44 C45 H45 119.0 . .
C46 C45 H45 119.0 . .
C45 C46 C40 116.99(18) . .
C45 C46 C50 118.02(16) . .
C40 C46 C50 124.92(16) . .
C41 C47 C49 112.40(15) . .
C41 C47 C48 110.74(15) . .
C49 C47 C48 108.07(16) . .
C41 C47 H47 108.5 . .
C49 C47 H47 108.5 . .
C48 C47 H47 108.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C46 C50 C51 110.22(16) . .
C46 C50 C52 112.83(15) . .
C51 C50 C52 108.36(15) . .
C46 C50 H50 108.4 . .
C51 C50 H50 108.4 . .
C52 C50 H50 108.4 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N62 C61 C65 109.46(15) . .
N62 C61 Be61 131.72(15) . .
C65 C61 Be61 118.78(14) . .
C61 Be61 Cl62 118.11(13) . .
C61 Be61 Cl61 121.17(14) . .
Cl62 Be61 Cl61 119.55(12) . .
C61 N62 C70 122.30(14) . .
C61 N62 C63 114.92(14) . .
C70 N62 C63 122.78(13) . .
C66 C63 C64 112.66(15) . .
C66 C63 C67 108.28(15) . .
C64 C63 C67 113.63(14) . .
C66 C63 N62 111.54(13) . .
C64 C63 N62 99.90(13) . .
C67 C63 N62 110.70(14) . .
C63 C64 C65 106.82(14) . .
C63 C64 H64A 110.4 . .
C65 C64 H64A 110.4 . .
C63 C64 H64B 110.4 . .
C65 C64 H64B 110.4 . .
H64A C64 H64B 108.6 . .
C61 C65 C69 110.87(14) . .
C61 C65 C64 103.48(13) . .
C69 C65 C64 112.08(15) . .
C61 C65 C68 107.96(14) . .
C69 C65 C68 109.09(15) . .
C64 C65 C68 113.19(14) . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C63 C67 H67A 109.5 . .
C63 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C63 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C65 C69 H69A 109.5 . .
C65 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C65 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C75 C70 C71 122.20(16) . .
C75 C70 N62 119.69(15) . .
C71 C70 N62 118.09(16) . .
C72 C71 C70 117.08(18) . .
C72 C71 C76 117.64(16) . .
C70 C71 C76 125.28(16) . .
C73 C72 C71 121.82(18) . .
C73 C72 H72 119.1 . .
C71 C72 H72 119.1 . .
C72 C73 C74 119.78(17) . .
C72 C73 H73 120.1 . .
C74 C73 H73 120.1 . .
C73 C74 C75 121.58(19) . .
C73 C74 H74 119.2 . .
C75 C74 H74 119.2 . .
C74 C75 C70 117.53(16) . .
C74 C75 C79 117.31(17) . .
C70 C75 C79 125.15(15) . .
C71 C76 C77 111.72(16) . .
C71 C76 C78 111.33(15) . .
C77 C76 C78 109.10(15) . .
C71 C76 H76 108.2 . .
C77 C76 H76 108.2 . .
C78 C76 H76 108.2 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C75 C79 C81 111.18(15) . .
C75 C79 C80 111.61(15) . .
C81 C79 C80 108.32(16) . .
C75 C79 H79 108.6 . .
C81 C79 H79 108.6 . .
C80 C79 H79 108.6 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C79 C81 H81A 109.5 . .
C79 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C79 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Be1 1.909(2) .
C1 N2 1.300(2) .
C1 C5 1.524(2) .
C1 Be1 1.779(3) .
Be1 Cl2 1.912(2) .
N2 C10 1.471(2) .
N2 C3 1.543(2) .
C3 C6 1.522(2) .
C3 C7 1.531(2) .
C3 C4 1.534(2) .
C4 C5 1.535(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C9 1.532(2) .
C5 C8 1.540(2) .
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 1.400(2) .
C10 C15 1.413(2) .
C11 C12 1.397(2) .
C11 C16 1.525(2) .
C12 C13 1.382(3) .
C12 H12 0.9500 .
C13 C14 1.381(3) .
C13 H13 0.9500 .
C14 C15 1.389(3) .
C14 H14 0.9500 .
C15 C19 1.523(3) .
C16 C18 1.536(2) .
C16 C17 1.536(2) .
C16 H16 1.0000 .
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 C21 1.530(2) .
C19 C20 1.537(2) .
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 .
Cl31 Be31 1.906(2) .
C31 N32 1.301(2) .
C31 C35 1.526(2) .
C31 Be31 1.786(3) .
Be31 Cl32 1.906(2) .
N32 C40 1.466(2) .
N32 C33 1.540(2) .
C33 C37 1.519(2) .
C33 C36 1.523(2) .
C33 C34 1.526(3) .
C34 C35 1.533(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C38 1.529(3) .
C35 C39 1.532(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.400(2) .
C40 C46 1.413(2) .
C41 C43 1.397(3) .
C41 C47 1.526(2) .
C43 C44 1.380(3) .
C43 H43 0.9500 .
C44 C45 1.376(3) .
C44 H44 0.9500 .
C45 C46 1.394(3) .
C45 H45 0.9500 .
C46 C50 1.519(3) .
C47 C49 1.534(3) .
C47 C48 1.534(3) .
C47 H47 1.0000 .
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 C51 1.529(3) .
C50 C52 1.538(2) .
C50 H50 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
Cl61 Be61 1.908(2) .
C61 N62 1.299(2) .
C61 C65 1.523(2) .
C61 Be61 1.779(3) .
Be61 Cl62 1.908(2) .
N62 C70 1.471(2) .
N62 C63 1.544(2) .
C63 C66 1.520(2) .
C63 C64 1.527(3) .
C63 C67 1.531(2) .
C64 C65 1.534(2) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C69 1.533(3) .
C65 C68 1.543(2) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C75 1.401(2) .
C70 C71 1.411(2) .
C71 C72 1.394(3) .
C71 C76 1.519(3) .
C72 C73 1.377(3) .
C72 H72 0.9500 .
C73 C74 1.379(3) .
C73 H73 0.9500 .
C74 C75 1.394(3) .
C74 H74 0.9500 .
C75 C79 1.523(2) .
C76 C77 1.531(2) .
C76 C78 1.535(2) .
C76 H76 1.0000 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C81 1.534(3) .
C79 C80 1.534(3) .
C79 H79 1.0000 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 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
N2 C1 Be1 Cl1 103.7(2) . . . .
C5 C1 Be1 Cl1 -81.73(19) . . . .
N2 C1 Be1 Cl2 -89.5(2) . . . .
C5 C1 Be1 Cl2 85.01(18) . . . .
C5 C1 N2 C10 173.05(14) . . . .
Be1 C1 N2 C10 -12.0(3) . . . .
C5 C1 N2 C3 -3.84(19) . . . .
Be1 C1 N2 C3 171.08(16) . . . .
C1 N2 C3 C6 -127.79(16) . . . .
C10 N2 C3 C6 55.26(19) . . . .
C1 N2 C3 C7 111.43(16) . . . .
C10 N2 C3 C7 -65.52(19) . . . .
C1 N2 C3 C4 -8.96(18) . . . .
C10 N2 C3 C4 174.09(14) . . . .
C6 C3 C4 C5 135.26(15) . . . .
C7 C3 C4 C5 -101.01(16) . . . .
N2 C3 C4 C5 17.65(17) . . . .
N2 C1 C5 C9 136.32(15) . . . .
Be1 C1 C5 C9 -39.4(2) . . . .
N2 C1 C5 C4 15.06(18) . . . .
Be1 C1 C5 C4 -160.62(14) . . . .
N2 C1 C5 C8 -104.26(16) . . . .
Be1 C1 C5 C8 80.06(18) . . . .
C3 C4 C5 C1 -20.38(17) . . . .
C3 C4 C5 C9 -141.12(15) . . . .
C3 C4 C5 C8 95.63(17) . . . .
C1 N2 C10 C11 93.8(2) . . . .
C3 N2 C10 C11 -89.48(19) . . . .
C1 N2 C10 C15 -86.0(2) . . . .
C3 N2 C10 C15 90.72(18) . . . .
C15 C10 C11 C12 -2.6(2) . . . .
N2 C10 C11 C12 177.66(15) . . . .
C15 C10 C11 C16 173.17(16) . . . .
N2 C10 C11 C16 -6.6(2) . . . .
C10 C11 C12 C13 0.9(3) . . . .
C16 C11 C12 C13 -175.19(16) . . . .
C11 C12 C13 C14 1.1(3) . . . .
C12 C13 C14 C15 -1.5(3) . . . .
C13 C14 C15 C10 -0.1(3) . . . .
C13 C14 C15 C19 177.57(16) . . . .
C11 C10 C15 C14 2.2(2) . . . .
N2 C10 C15 C14 -178.01(14) . . . .
C11 C10 C15 C19 -175.32(16) . . . .
N2 C10 C15 C19 4.5(2) . . . .
C12 C11 C16 C18 -62.1(2) . . . .
C10 C11 C16 C18 122.15(18) . . . .
C12 C11 C16 C17 58.5(2) . . . .
C10 C11 C16 C17 -117.24(18) . . . .
C14 C15 C19 C21 -64.0(2) . . . .
C10 C15 C19 C21 113.52(18) . . . .
C14 C15 C19 C20 58.1(2) . . . .
C10 C15 C19 C20 -124.42(18) . . . .
N32 C31 Be31 Cl31 96.6(2) . . . .
C35 C31 Be31 Cl31 -87.27(18) . . . .
N32 C31 Be31 Cl32 -95.4(2) . . . .
C35 C31 Be31 Cl32 80.68(19) . . . .
C35 C31 N32 C40 178.98(14) . . . .
Be31 C31 N32 C40 -4.6(3) . . . .
C35 C31 N32 C33 -0.70(19) . . . .
Be31 C31 N32 C33 175.68(17) . . . .
C31 N32 C33 C37 131.98(16) . . . .
C40 N32 C33 C37 -47.7(2) . . . .
C31 N32 C33 C36 -107.26(17) . . . .
C40 N32 C33 C36 73.05(19) . . . .
C31 N32 C33 C34 13.61(18) . . . .
C40 N32 C33 C34 -166.09(14) . . . .
C37 C33 C34 C35 -138.64(15) . . . .
C36 C33 C34 C35 97.47(17) . . . .
N32 C33 C34 C35 -20.44(17) . . . .
N32 C31 C35 C38 -132.47(16) . . . .
Be31 C31 C35 C38 50.6(2) . . . .
N32 C31 C35 C39 107.74(16) . . . .
Be31 C31 C35 C39 -69.23(19) . . . .
N32 C31 C35 C34 -12.63(18) . . . .
Be31 C31 C35 C34 170.40(15) . . . .
C33 C34 C35 C31 20.99(18) . . . .
C33 C34 C35 C38 140.74(15) . . . .
C33 C34 C35 C39 -95.49(17) . . . .
C31 N32 C40 C41 90.1(2) . . . .
C33 N32 C40 C41 -90.19(19) . . . .
C31 N32 C40 C46 -90.7(2) . . . .
C33 N32 C40 C46 88.92(19) . . . .
C46 C40 C41 C43 -1.7(2) . . . .
N32 C40 C41 C43 177.36(15) . . . .
C46 C40 C41 C47 175.51(16) . . . .
N32 C40 C41 C47 -5.4(2) . . . .
C40 C41 C43 C44 -0.1(3) . . . .
C47 C41 C43 C44 -177.52(17) . . . .
C41 C43 C44 C45 1.5(3) . . . .
C43 C44 C45 C46 -1.1(3) . . . .
C44 C45 C46 C40 -0.6(3) . . . .
C44 C45 C46 C50 176.67(17) . . . .
C41 C40 C46 C45 2.0(2) . . . .
N32 C40 C46 C45 -177.08(15) . . . .
C41 C40 C46 C50 -175.00(16) . . . .
N32 C40 C46 C50 5.9(2) . . . .
C43 C41 C47 C49 -60.5(2) . . . .
C40 C41 C47 C49 122.23(19) . . . .
C43 C41 C47 C48 60.5(2) . . . .
C40 C41 C47 C48 -116.79(19) . . . .
C45 C46 C50 C51 -62.7(2) . . . .
C40 C46 C50 C51 114.28(19) . . . .
C45 C46 C50 C52 58.6(2) . . . .
C40 C46 C50 C52 -124.43(18) . . . .
N62 C61 Be61 Cl62 98.2(2) . . . .
C65 C61 Be61 Cl62 -79.27(19) . . . .
N62 C61 Be61 Cl61 -94.3(2) . . . .
C65 C61 Be61 Cl61 88.28(18) . . . .
C65 C61 N62 C70 -179.34(14) . . . .
Be61 C61 N62 C70 3.0(3) . . . .
C65 C61 N62 C63 0.70(19) . . . .
Be61 C61 N62 C63 -176.94(16) . . . .
C61 N62 C63 C66 -133.90(16) . . . .
C70 N62 C63 C66 46.1(2) . . . .
C61 N62 C63 C64 -14.60(18) . . . .
C70 N62 C63 C64 165.45(14) . . . .
C61 N62 C63 C67 105.46(17) . . . .
C70 N62 C63 C67 -74.49(19) . . . .
C66 C63 C64 C65 140.40(14) . . . .
C67 C63 C64 C65 -95.98(17) . . . .
N62 C63 C64 C65 21.93(16) . . . .
N62 C61 C65 C69 133.96(16) . . . .
Be61 C61 C65 C69 -48.0(2) . . . .
N62 C61 C65 C64 13.63(18) . . . .
Be61 C61 C65 C64 -168.38(14) . . . .
N62 C61 C65 C68 -106.60(16) . . . .
Be61 C61 C65 C68 71.39(19) . . . .
C63 C64 C65 C61 -22.52(17) . . . .
C63 C64 C65 C69 -142.02(15) . . . .
C63 C64 C65 C68 94.07(17) . . . .
C61 N62 C70 C75 -88.4(2) . . . .
C63 N62 C70 C75 91.55(19) . . . .
C61 N62 C70 C71 90.3(2) . . . .
C63 N62 C70 C71 -89.79(19) . . . .
C75 C70 C71 C72 -1.7(3) . . . .
N62 C70 C71 C72 179.71(15) . . . .
C75 C70 C71 C76 177.35(16) . . . .
N62 C70 C71 C76 -1.3(2) . . . .
C70 C71 C72 C73 0.8(3) . . . .
C76 C71 C72 C73 -178.26(17) . . . .
C71 C72 C73 C74 0.4(3) . . . .
C72 C73 C74 C75 -1.0(3) . . . .
C73 C74 C75 C70 0.2(3) . . . .
C73 C74 C75 C79 179.01(17) . . . .
C71 C70 C75 C74 1.2(2) . . . .
N62 C70 C75 C74 179.78(15) . . . .
C71 C70 C75 C79 -177.56(16) . . . .
N62 C70 C75 C79 1.0(2) . . . .
C72 C71 C76 C77 61.7(2) . . . .
C70 C71 C76 C77 -117.32(18) . . . .
C72 C71 C76 C78 -60.6(2) . . . .
C70 C71 C76 C78 120.44(18) . . . .
C74 C75 C79 C81 61.5(2) . . . .
C70 C75 C79 C81 -119.76(19) . . . .
C74 C75 C79 C80 -59.6(2) . . . .
C70 C75 C79 C80 119.18(19) . . . .
