# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H72 B2 Be N4'

_chemical_formula_sum            'C52 H72 B2 Be N4'
_chemical_formula_weight         783.77

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8550(9)
_cell_length_b                   27.0697(19)
_cell_length_c                   14.2004(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.555(2)
_cell_angle_gamma                90.00
_cell_volume                     4936.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.73

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
;
  The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66303
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10096
_reflns_number_gt                7834
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. 
and is
  not relevant to the choice of reflections for refinement. R-factors based
  on F² are statistically about twice as large as those based on F, 
and R-
  factors based on ALL data will be even larger.
  The displacement parameters of atoms XXX and XXX of the residue YYY
  were constrained to the same value.
  The coordinates of atoms XXX and YYY were constrained to the same value.
  The Uii displacement parameters of atoms XXX and YYY were restrained with
  ISOR keyword to approximate isotropic behavior.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0395P)²+2.8640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10096
_refine_ls_number_parameters     565
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.30493(12) 0.42594(6) 0.34352(12) 0.0160(3) Uani 1 1 d . . .
Be1 Be 0.28555(14) 0.37538(7) 0.25475(14) 0.0181(4) Uani 1 1 d . . .
B2 B 0.26092(13) 0.32581(6) 0.16448(12) 0.0177(3) Uani 1 1 d . . .
N3 N 0.22948(9) 0.44542(5) 0.40645(9) 0.0172(3) Uani 1 1 d . . .
C4 C 0.27457(11) 0.48251(6) 0.46288(11) 0.0204(3) Uani 1 1 d . . .
H4 H 0.2406 0.5004 0.5102 0.024 Uiso 1 1 calc R . .
C5 C 0.37358(11) 0.48882(6) 0.43955(11) 0.0201(3) Uani 1 1 d . . .
H5 H 0.4207 0.5123 0.4669 0.024 Uiso 1 1 calc R . .
N6 N 0.39630(9) 0.45535(5) 0.36862(8) 0.0166(3) Uani 1 1 d . . .
C7 C 0.12772(11) 0.42725(6) 0.42655(10) 0.0185(3) Uani 1 1 d . . .
C8 C 0.03914(11) 0.45334(6) 0.39172(10) 0.0198(3) Uani 1 1 d . . .
C9 C -0.05793(12) 0.43685(6) 0.41897(11) 0.0244(3) Uani 1 1 d . . .
H9 H -0.1190 0.4536 0.3964 0.029 Uiso 1 1 calc R . .
C10 C -0.06693(12) 0.39647(7) 0.47842(12) 0.0279(4) Uani 1 1 d . . .
H10 H -0.1337 0.3863 0.4971 0.033 Uiso 1 1 calc R . .
C11 C 0.02071(12) 0.37103(6) 0.51042(11) 0.0260(4) Uani 1 1 d . . .
H11 H 0.0136 0.3431 0.5502 0.031 Uiso 1 1 calc R . .
C12 C 0.11994(12) 0.38590(6) 0.48496(11) 0.0208(3) Uani 1 1 d . . .
C13 C 0.05019(12) 0.49736(6) 0.32676(11) 0.0227(3) Uani 1 1 d . . .
H13 H 0.1114 0.5171 0.3511 0.027 Uiso 1 1 calc R . .
C14 C 0.07281(15) 0.48026(7) 0.22670(12) 0.0342(4) Uani 1 1 d . . .
H14A H 0.0819 0.5092 0.1863 0.051 Uiso 1 1 calc R . .
H14B H 0.0144 0.4603 0.2013 0.051 Uiso 1 1 calc R . .
H14C H 0.1366 0.4604 0.2286 0.051 Uiso 1 1 calc R . .
C15 C -0.04462(13) 0.53151(6) 0.32304(13) 0.0301(4) Uani 1 1 d . . .
H15A H -0.0284 0.5616 0.2883 0.045 Uiso 1 1 calc R . .
H15B H -0.0626 0.5402 0.3873 0.045 Uiso 1 1 calc R . .
H15C H -0.1036 0.5146 0.2911 0.045 Uiso 1 1 calc R . .
C16 C 0.21565(12) 0.35819(6) 0.52337(12) 0.0254(4) Uani 1 1 d . . .
H16 H 0.2777 0.3726 0.4935 0.030 Uiso 1 1 calc R . .
C17 C 0.20941(16) 0.30380(7) 0.49581(14) 0.0381(4) Uani 1 1 d . . .
H17A H 0.2733 0.2869 0.5182 0.057 Uiso 1 1 calc R . .
H17B H 0.2016 0.3010 0.4271 0.057 Uiso 1 1 calc R . .
H17C H 0.1494 0.2886 0.5245 0.057 Uiso 1 1 calc R . .
C18 C 0.23085(14) 0.36515(7) 0.62995(12) 0.0305(4) Uani 1 1 d . . .
H18A H 0.2932 0.3472 0.6528 0.046 Uiso 1 1 calc R . .
H18B H 0.1699 0.3523 0.6611 0.046 Uiso 1 1 calc R . .
H18C H 0.2392 0.4004 0.6443 0.046 Uiso 1 1 calc R . .
C19 C 0.49946(11) 0.45327(6) 0.33357(10) 0.0178(3) Uani 1 1 d . . .
C20 C 0.56891(11) 0.41689(6) 0.36890(11) 0.0200(3) Uani 1 1 d . . .
C21 C 0.66756(12) 0.41492(6) 0.33152(12) 0.0253(4) Uani 1 1 d . . .
H21 H 0.7151 0.3899 0.3523 0.030 Uiso 1 1 calc R . .
C22 C 0.69728(12) 0.44874(7) 0.26477(12) 0.0284(4) Uani 1 1 d . . .
H22 H 0.7646 0.4467 0.2400 0.034 Uiso 1 1 calc R . .
C23 C 0.62943(13) 0.48548(7) 0.23399(12) 0.0280(4) Uani 1 1 d . . .
H23 H 0.6514 0.5091 0.1895 0.034 Uiso 1 1 calc R . .
C24 C 0.52878(12) 0.48847(6) 0.26738(11) 0.0228(3) Uani 1 1 d . . .
C25 C 0.45441(14) 0.52875(6) 0.23199(12) 0.0304(4) Uani 1 1 d . . .
H25 H 0.3893 0.5257 0.2676 0.037 Uiso 1 1 calc R . .
C26 C 0.4248(2) 0.52167(11) 0.12786(17) 0.0725(8) Uani 1 1 d U . .
H26A H 0.3754 0.5474 0.1071 0.109 Uiso 1 1 calc R . .
H26B H 0.3926 0.4891 0.1183 0.109 Uiso 1 1 calc R . .
H26C H 0.4874 0.5239 0.0912 0.109 Uiso 1 1 calc R . .
C27 C 0.49902(18) 0.58011(8) 0.25079(19) 0.0535(6) Uani 1 1 d U . .
H27A H 0.4466 0.6050 0.2326 0.080 Uiso 1 1 calc R . .
H27B H 0.5608 0.5849 0.2138 0.080 Uiso 1 1 calc R . .
H27C H 0.5184 0.5835 0.3180 0.080 Uiso 1 1 calc R . .
C28 C 0.53809(12) 0.38110(6) 0.44568(11) 0.0215(3) Uani 1 1 d . . .
H28 H 0.4804 0.3967 0.4801 0.026 Uiso 1 1 calc R . .
C29 C 0.62737(13) 0.37012(7) 0.51809(13) 0.0300(4) Uani 1 1 d . . .
H29A H 0.6008 0.3508 0.5701 0.045 Uiso 1 1 calc R . .
H29B H 0.6565 0.4013 0.5426 0.045 Uiso 1 1 calc R . .
H29C H 0.6818 0.3513 0.4878 0.045 Uiso 1 1 calc R . .
C30 C 0.49678(13) 0.33273(6) 0.40296(12) 0.0282(4) Uani 1 1 d . . .
H30A H 0.4757 0.3107 0.4535 0.042 Uiso 1 1 calc R . .
H30B H 0.5515 0.3168 0.3679 0.042 Uiso 1 1 calc R . .
H30C H 0.4366 0.3396 0.3602 0.042 Uiso 1 1 calc R . .
N31 N 0.32384(9) 0.28375(5) 0.13972(9) 0.0189(3) Uani 1 1 d . . .
C32 C 0.27413(12) 0.25717(6) 0.06675(11) 0.0240(3) Uani 1 1 d . . .
H32 H 0.3005 0.2282 0.0385 0.029 Uiso 1 1 calc R . .
C33 C 0.18278(12) 0.27902(6) 0.04266(11) 0.0239(3) Uani 1 1 d . . .
H33 H 0.1340 0.2679 -0.0050 0.029 Uiso 1 1 calc R . .
N34 N 0.17159(9) 0.32072(5) 0.09934(9) 0.0189(3) Uani 1 1 d . . .
C35 C 0.42677(11) 0.27033(6) 0.17422(10) 0.0190(3) Uani 1 1 d . A .
C36 C 0.51215(12) 0.29573(6) 0.13861(11) 0.0221(3) Uani 1 1 d . . .
C37 C 0.61170(12) 0.28321(6) 0.17454(12) 0.0273(4) Uani 1 1 d . A .
H37 H 0.6704 0.3005 0.1531 0.033 Uiso 1 1 calc R . .
C38 C 0.62619(12) 0.24614(6) 0.24075(12) 0.0278(4) Uani 1 1 d . . .
H38 H 0.6945 0.2381 0.2643 0.033 Uiso 1 1 calc R A .
C39 C 0.54141(13) 0.22065(6) 0.27283(12) 0.0261(4) Uani 1 1 d . A .
H39 H 0.5523 0.1948 0.3173 0.031 Uiso 1 1 calc R . .
C40 C 0.44016(12) 0.23237(6) 0.24082(11) 0.0219(3) Uani 1 1 d . . .
C41 C 0.49773(13) 0.33465(6) 0.06182(12) 0.0274(4) Uani 0.857(2) 1 d P A 1
H41 H 0.4216 0.3365 0.0445 0.033 Uiso 0.857(2) 1 calc PR A 1
C42 C 0.5311(3) 0.38492(11) 0.0960(2) 0.0679(9) Uani 0.857(2) 1 d PU A 1
H42A H 0.5149 0.4094 0.0466 0.102 Uiso 0.857(2) 1 calc PR A 1
H42B H 0.6062 0.3848 0.1111 0.102 Uiso 0.857(2) 1 calc PR A 1
H42C H 0.4939 0.3933 0.1526 0.102 Uiso 0.857(2) 1 calc PR A 1
C43 C 0.5530(3) 0.32021(13) -0.0266(2) 0.0691(10) Uani 0.857(2) 1 d PU A 1
H43A H 0.5370 0.3444 -0.0765 0.104 Uiso 0.857(2) 1 calc PR A 1
H43B H 0.5293 0.2875 -0.0477 0.104 Uiso 0.857(2) 1 calc PR A 1
H43C H 0.6284 0.3194 -0.0128 0.104 Uiso 0.857(2) 1 calc PR A 1
C141 C 0.49773(13) 0.33465(6) 0.06182(12) 0.0274(4) Uani 0.143(2) 1 d P A 2
H141 H 0.4304 0.3519 0.0721 0.033 Uiso 0.143(2) 1 calc PR A 2
C142 C 0.4889(19) 0.3115(8) -0.0334(14) 0.0691(10) Uani 0.143(2) 1 d PU A 2
H14G H 0.4793 0.3373 -0.0814 0.104 Uiso 0.143(2) 1 calc PR A 2
H14H H 0.4290 0.2891 -0.0369 0.104 Uiso 0.143(2) 1 calc PR A 2
H14I H 0.5525 0.2929 -0.0447 0.104 Uiso 0.143(2) 1 calc PR A 2
C143 C 0.587(2) 0.3751(7) 0.0680(15) 0.0679(9) Uani 0.143(2) 1 d PU A 2
H14D H 0.5673 0.4030 0.0271 0.102 Uiso 0.143(2) 1 calc PR A 2
H14E H 0.6521 0.3606 0.0474 0.102 Uiso 0.143(2) 1 calc PR A 2
H14F H 0.5967 0.3866 0.1332 0.102 Uiso 0.143(2) 1 calc PR A 2
C44 C 0.34813(13) 0.20398(6) 0.27786(12) 0.0281(4) Uani 1 1 d . A .
H44 H 0.2834 0.2231 0.2609 0.034 Uiso 1 1 calc R . .
C45 C 0.35588(16) 0.19837(8) 0.38510(13) 0.0403(5) Uani 1 1 d . . .
H45A H 0.2918 0.1833 0.4066 0.060 Uiso 1 1 calc R A .
H45B H 0.3654 0.2310 0.4143 0.060 Uiso 1 1 calc R . .
H45C H 0.4154 0.1772 0.4031 0.060 Uiso 1 1 calc R . .
C46 C 0.33809(18) 0.15311(8) 0.23143(16) 0.0483(5) Uani 1 1 d . . .
H46A H 0.2774 0.1359 0.2550 0.072 Uiso 1 1 calc R A .
H46B H 0.4010 0.1338 0.2466 0.072 Uiso 1 1 calc R . .
H46C H 0.3294 0.1571 0.1629 0.072 Uiso 1 1 calc R . .
C47 C 0.07973(11) 0.35086(6) 0.08724(11) 0.0192(3) Uani 1 1 d . A .
C48 C -0.01001(12) 0.33734(6) 0.13384(11) 0.0224(3) Uani 1 1 d . . .
C49 C -0.10049(12) 0.36490(6) 0.11522(12) 0.0274(4) Uani 1 1 d . . .
H49 H -0.1624 0.3563 0.1455 0.033 Uiso 1 1 calc R . .
C50 C -0.10167(12) 0.40445(6) 0.05364(12) 0.0281(4) Uani 1 1 d . . .
H50 H -0.1645 0.4222 0.0405 0.034 Uiso 1 1 calc R . .
C51 C -0.01135(12) 0.41824(6) 0.01109(12) 0.0253(3) Uani 1 1 d . A .
H51 H -0.0125 0.4459 -0.0301 0.030 Uiso 1 1 calc R . .
C52 C 0.08147(12) 0.39226(6) 0.02756(11) 0.0217(3) Uani 1 1 d . . .
C53 C -0.00968(13) 0.29432(6) 0.20266(12) 0.0282(4) Uani 1 1 d . . .
H53 H 0.0644 0.2845 0.2166 0.034 Uiso 1 1 calc R . .
C54 C -0.0564(2) 0.30884(8) 0.29546(14) 0.0522(6) Uani 1 1 d . . .
H54A H -0.0482 0.2815 0.3404 0.078 Uiso 1 1 calc R . .
H54B H -0.1306 0.3162 0.2845 0.078 Uiso 1 1 calc R . .
H54C H -0.0204 0.3381 0.3212 0.078 Uiso 1 1 calc R . .
C55 C -0.06709(16) 0.24955(7) 0.16058(14) 0.0406(5) Uani 1 1 d . . .
H55A H -0.0636 0.2223 0.2060 0.061 Uiso 1 1 calc R . .
H55B H -0.0345 0.2394 0.1026 0.061 Uiso 1 1 calc R . .
H55C H -0.1401 0.2582 0.1462 0.061 Uiso 1 1 calc R . .
C56 C 0.18225(13) 0.40882(6) -0.01605(12) 0.0275(4) Uani 0.857(2) 1 d P A 1
H56 H 0.2408 0.3989 0.0286 0.033 Uiso 0.857(2) 1 calc PR A 1
C57 C 0.18840(16) 0.46595(7) -0.02712(15) 0.0292(5) Uani 0.857(2) 1 d P A 1
H57A H 0.2593 0.4754 -0.0422 0.044 Uiso 0.857(2) 1 calc PR A 1
H57B H 0.1701 0.4818 0.0319 0.044 Uiso 0.857(2) 1 calc PR A 1
H57C H 0.1396 0.4766 -0.0781 0.044 Uiso 0.857(2) 1 calc PR A 1
C58 C 0.20044(17) 0.38390(8) -0.10888(15) 0.0327(5) Uani 0.857(2) 1 d P A 1
H58A H 0.2659 0.3958 -0.1335 0.049 Uiso 0.857(2) 1 calc PR A 1
H58B H 0.1428 0.3916 -0.1540 0.049 Uiso 0.857(2) 1 calc PR A 1
H58C H 0.2045 0.3481 -0.0995 0.049 Uiso 0.857(2) 1 calc PR A 1
C156 C 0.18225(13) 0.40882(6) -0.01605(12) 0.0275(4) Uani 0.143(2) 1 d P A 2
H156 H 0.2253 0.3781 -0.0144 0.033 Uiso 0.143(2) 1 calc PR A 2
C157 C 0.2401(9) 0.4392(5) 0.0228(9) 0.0292(5) Uani 0.143(2) 1 d P A 2
H15D H 0.2031 0.4707 0.0284 0.044 Uiso 0.143(2) 1 calc PR A 2
H15E H 0.3015 0.4441 -0.0145 0.044 Uiso 0.143(2) 1 calc PR A 2
H15F H 0.2619 0.4273 0.0858 0.044 Uiso 0.143(2) 1 calc PR A 2
C158 C 0.1501(10) 0.4154(5) -0.1304(9) 0.0327(5) Uani 0.143(2) 1 d P A 2
H15G H 0.2125 0.4116 -0.1670 0.049 Uiso 0.143(2) 1 calc PR A 2
H15H H 0.1201 0.4482 -0.1416 0.049 Uiso 0.143(2) 1 calc PR A 2
H15I H 0.0990 0.3901 -0.1498 0.049 Uiso 0.143(2) 1 calc PR A 2


_geom_special_details            
;
  All esds (except the esd in the dihedral angle between two l.s. planes)
  are estimated using the full covariance matrix.  The cell esds are taken
  into account individually in the estimation of esds in distances, angles
  and torsion angles; correlations between esds in cell parameters are only
  used when they are defined by crystal symmetry.  An approximate 
(isotropic)
  treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N3 1.4473(19) . ?
B1 N6 1.450(2) . ?
B1 Be1 1.870(3) . ?
Be1 B2 1.873(3) . ?
B2 N34 1.449(2) . ?
B2 N31 1.449(2) . ?
N3 C4 1.3945(19) . ?
N3 C7 1.4381(18) . ?
C4 C5 1.340(2) . ?
C4 H4 0.9500 . ?
C5 N6 1.3953(19) . ?
C5 H5 0.9500 . ?
N6 C19 1.4381(17) . ?
C7 C12 1.399(2) . ?
C7 C8 1.411(2) . ?
C8 C9 1.396(2) . ?
C8 C13 1.517(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(2) . ?
C11 H11 0.9500 . ?
C12 C16 1.521(2) . ?
C13 C15 1.529(2) . ?
C13 C14 1.534(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(2) . ?
C16 C18 1.529(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 C24 1.402(2) . ?
C19 C20 1.407(2) . ?
C20 C21 1.397(2) . ?
C20 C28 1.524(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.521(2) . ?
C25 C26 1.523(3) . ?
C25 C27 1.523(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.528(2) . ?
C28 C29 1.535(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N31 C32 1.393(2) . ?
N31 C35 1.4370(19) . ?
C32 C33 1.345(2) . ?
C32 H32 0.9500 . ?
C33 N34 1.3975(19) . ?
C33 H33 0.9500 . ?
N34 C47 1.4392(19) . ?
C35 C40 1.402(2) . ?
C35 C36 1.408(2) . ?
C36 C37 1.398(2) . ?
C36 C41 1.522(2) . ?
C37 C38 1.382(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(2) . ?
C39 H39 0.9500 . ?
C40 C44 1.524(2) . ?
C41 C42 1.501(3) . ?
C41 C43 1.522(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C44 C45 1.529(2) . ?
C44 C46 1.530(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.404(2) . ?
C47 C52 1.406(2) . ?
C48 C49 1.397(2) . ?
C48 C53 1.520(2) . ?
C49 C50 1.382(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(2) . ?
C51 H51 0.9500 . ?
C52 C56 1.528(2) . ?
C53 C54 1.524(3) . ?
C53 C55 1.527(2) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.508(3) . ?
C56 C57 1.557(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 B1 N6 101.88(12) . . ?
N3 B1 Be1 127.61(13) . . ?
N6 B1 Be1 130.51(12) . . ?
B1 Be1 B2 177.70(14) . . ?
N34 B2 N31 101.86(13) . . ?
N34 B2 Be1 127.61(13) . . ?
N31 B2 Be1 130.53(13) . . ?
C4 N3 C7 119.39(12) . . ?
C4 N3 B1 110.15(12) . . ?
C7 N3 B1 129.67(13) . . ?
C5 C4 N3 108.94(13) . . ?
C5 C4 H4 125.5 . . ?
N3 C4 H4 125.5 . . ?
C4 C5 N6 109.11(13) . . ?
C4 C5 H5 125.4 . . ?
N6 C5 H5 125.4 . . ?
C5 N6 C19 120.08(12) . . ?
C5 N6 B1 109.91(12) . . ?
C19 N6 B1 129.99(12) . . ?
C12 C7 C8 122.03(13) . . ?
C12 C7 N3 118.75(13) . . ?
C8 C7 N3 119.10(13) . . ?
C9 C8 C7 117.40(15) . . ?
C9 C8 C13 121.92(14) . . ?
C7 C8 C13 120.69(13) . . ?
C10 C9 C8 121.32(15) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.26(14) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.76(16) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.22(14) . . ?
C7 C12 C16 121.93(13) . . ?
C11 C12 C16 119.82(14) . . ?
C8 C13 C15 113.57(13) . . ?
C8 C13 C14 110.66(13) . . ?
C15 C13 C14 109.51(14) . . ?
C8 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.59(14) . . ?
C12 C16 C18 111.08(13) . . ?
C17 C16 C18 112.09(14) . . ?
C12 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
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 . . ?
C24 C19 C20 121.98(13) . . ?
C24 C19 N6 119.03(13) . . ?
C20 C19 N6 118.96(13) . . ?
C21 C20 C19 117.61(14) . . ?
C21 C20 C28 121.12(14) . . ?
C19 C20 C28 121.28(13) . . ?
C22 C21 C20 121.20(15) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.23(14) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.98(15) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 117.90(15) . . ?
C23 C24 C25 120.43(15) . . ?
C19 C24 C25 121.67(13) . . ?
C24 C25 C26 110.91(16) . . ?
C24 C25 C27 111.74(16) . . ?
C26 C25 C27 111.16(19) . . ?
C24 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C30 110.94(13) . . ?
C20 C28 C29 113.06(13) . . ?
C30 C28 C29 109.64(13) . . ?
C20 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N31 C35 120.52(12) . . ?
C32 N31 B2 110.11(13) . . ?
C35 N31 B2 129.15(13) . . ?
C33 C32 N31 109.16(14) . . ?
C33 C32 H32 125.4 . . ?
N31 C32 H32 125.4 . . ?
C32 C33 N34 108.65(14) . . ?
C32 C33 H33 125.7 . . ?
N34 C33 H33 125.7 . . ?
C33 N34 C47 119.61(13) . . ?
C33 N34 B2 110.22(13) . . ?
C47 N34 B2 130.17(13) . . ?
C40 C35 C36 121.74(14) . . ?
C40 C35 N31 119.91(13) . . ?
C36 C35 N31 118.34(14) . . ?
C37 C36 C35 117.78(15) . . ?
C37 C36 C41 120.64(14) . . ?
C35 C36 C41 121.57(14) . . ?
C38 C37 C36 121.18(15) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.11(15) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 121.06(15) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C35 118.09(14) . . ?
C39 C40 C44 120.00(14) . . ?
C35 C40 C44 121.91(14) . . ?
C42 C41 C36 111.84(17) . . ?
C42 C41 C43 111.3(2) . . ?
C36 C41 C43 111.55(17) . . ?
C42 C41 H41 107.3 . . ?
C36 C41 H41 107.3 . . ?
C43 C41 H41 107.3 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C40 C44 C45 112.13(15) . . ?
C40 C44 C46 110.92(14) . . ?
C45 C44 C46 109.90(15) . . ?
C40 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 121.84(14) . . ?
C48 C47 N34 118.88(14) . . ?
C52 C47 N34 119.27(13) . . ?
C49 C48 C47 117.78(15) . . ?
C49 C48 C53 120.61(14) . . ?
C47 C48 C53 121.60(14) . . ?
C50 C49 C48 121.27(15) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 119.96(15) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 121.24(16) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 117.79(14) . . ?
C51 C52 C56 121.21(15) . . ?
C47 C52 C56 120.99(14) . . ?
C48 C53 C54 111.62(15) . . ?
C48 C53 C55 111.65(15) . . ?
C54 C53 C55 109.94(15) . . ?
C48 C53 H53 107.8 . . ?
C54 C53 H53 107.8 . . ?
C55 C53 H53 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C52 112.97(15) . . ?
C58 C56 C57 110.22(15) . . ?
C52 C56 C57 112.35(14) . . ?
C58 C56 H56 107.0 . . ?
C52 C56 H56 107.0 . . ?
C57 C56 H56 107.0 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?

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
N6 B1 N3 C4 -0.38(16) . . . . ?
Be1 B1 N3 C4 179.15(14) . . . . ?
N6 B1 N3 C7 -169.90(14) . . . . ?
Be1 B1 N3 C7 9.6(2) . . . . ?
C7 N3 C4 C5 171.74(14) . . . . ?
B1 N3 C4 C5 0.98(18) . . . . ?
N3 C4 C5 N6 -1.18(18) . . . . ?
C4 C5 N6 C19 -177.56(13) . . . . ?
C4 C5 N6 B1 0.95(18) . . . . ?
N3 B1 N6 C5 -0.33(16) . . . . ?
Be1 B1 N6 C5 -179.83(15) . . . . ?
N3 B1 N6 C19 177.98(14) . . . . ?
Be1 B1 N6 C19 -1.5(3) . . . . ?
C4 N3 C7 C12 -92.85(17) . . . . ?
B1 N3 C7 C12 75.8(2) . . . . ?
C4 N3 C7 C8 83.26(17) . . . . ?
B1 N3 C7 C8 -108.04(18) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
N3 C7 C8 C9 -174.98(13) . . . . ?
C12 C7 C8 C13 -178.64(14) . . . . ?
N3 C7 C8 C13 5.4(2) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C13 C8 C9 C10 179.94(15) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C8 C7 C12 C11 -1.3(2) . . . . ?
N3 C7 C12 C11 174.75(13) . . . . ?
C8 C7 C12 C16 -179.26(14) . . . . ?
N3 C7 C12 C16 -3.3(2) . . . . ?
C10 C11 C12 C7 0.2(2) . . . . ?
C10 C11 C12 C16 178.24(15) . . . . ?
C9 C8 C13 C15 20.4(2) . . . . ?
C7 C8 C13 C15 -160.00(14) . . . . ?
C9 C8 C13 C14 -103.26(17) . . . . ?
C7 C8 C13 C14 76.36(18) . . . . ?
C7 C12 C16 C17 -123.51(16) . . . . ?
C11 C12 C16 C17 58.51(19) . . . . ?
C7 C12 C16 C18 111.37(16) . . . . ?
C11 C12 C16 C18 -66.61(19) . . . . ?
C5 N6 C19 C24 -80.16(18) . . . . ?
B1 N6 C19 C24 101.68(18) . . . . ?
C5 N6 C19 C20 97.93(17) . . . . ?
B1 N6 C19 C20 -80.2(2) . . . . ?
C24 C19 C20 C21 -3.8(2) . . . . ?
N6 C19 C20 C21 178.22(13) . . . . ?
C24 C19 C20 C28 175.82(14) . . . . ?
N6 C19 C20 C28 -2.2(2) . . . . ?
C19 C20 C21 C22 2.4(2) . . . . ?
C28 C20 C21 C22 -177.16(15) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -1.8(3) . . . . ?
C22 C23 C24 C19 0.5(2) . . . . ?
C22 C23 C24 C25 -179.25(16) . . . . ?
C20 C19 C24 C23 2.3(2) . . . . ?
N6 C19 C24 C23 -179.66(14) . . . . ?
C20 C19 C24 C25 -177.91(15) . . . . ?
N6 C19 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 66.4(2) . . . . ?
C19 C24 C25 C26 -113.4(2) . . . . ?
C23 C24 C25 C27 -58.2(2) . . . . ?
C19 C24 C25 C27 122.00(18) . . . . ?
C21 C20 C28 C30 -85.48(18) . . . . ?
C19 C20 C28 C30 94.96(17) . . . . ?
C21 C20 C28 C29 38.2(2) . . . . ?
C19 C20 C28 C29 -141.40(15) . . . . ?
N34 B2 N31 C32 -0.01(16) . . . . ?
Be1 B2 N31 C32 -179.13(15) . . . . ?
N34 B2 N31 C35 174.60(14) . . . . ?
Be1 B2 N31 C35 -4.5(3) . . . . ?
C35 N31 C32 C33 -175.43(14) . . . . ?
B2 N31 C32 C33 -0.28(18) . . . . ?
N31 C32 C33 N34 0.46(19) . . . . ?
C32 C33 N34 C47 179.83(14) . . . . ?
C32 C33 N34 B2 -0.47(18) . . . . ?
N31 B2 N34 C33 0.29(16) . . . . ?
Be1 B2 N34 C33 179.45(14) . . . . ?
N31 B2 N34 C47 179.94(14) . . . . ?
Be1 B2 N34 C47 -0.9(2) . . . . ?
C32 N31 C35 C40 -82.95(18) . . . . ?
B2 N31 C35 C40 102.93(18) . . . . ?
C32 N31 C35 C36 96.29(17) . . . . ?
B2 N31 C35 C36 -77.8(2) . . . . ?
C40 C35 C36 C37 -2.4(2) . . . . ?
N31 C35 C36 C37 178.37(13) . . . . ?
C40 C35 C36 C41 176.07(14) . . . . ?
N31 C35 C36 C41 -3.2(2) . . . . ?
C35 C36 C37 C38 1.9(2) . . . . ?
C41 C36 C37 C38 -176.61(15) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C40 -1.3(3) . . . . ?
C38 C39 C40 C35 0.8(2) . . . . ?
C38 C39 C40 C44 -179.53(15) . . . . ?
C36 C35 C40 C39 1.1(2) . . . . ?
N31 C35 C40 C39 -179.70(14) . . . . ?
C36 C35 C40 C44 -178.56(14) . . . . ?
N31 C35 C40 C44 0.6(2) . . . . ?
C37 C36 C41 C42 -65.5(3) . . . . ?
C35 C36 C41 C42 116.1(2) . . . . ?
C37 C36 C41 C43 59.9(3) . . . . ?
C35 C36 C41 C43 -118.6(2) . . . . ?
C39 C40 C44 C45 46.4(2) . . . . ?
C35 C40 C44 C45 -133.98(16) . . . . ?
C39 C40 C44 C46 -76.9(2) . . . . ?
C35 C40 C44 C46 102.74(19) . . . . ?
C33 N34 C47 C48 84.74(18) . . . . ?
B2 N34 C47 C48 -94.88(19) . . . . ?
C33 N34 C47 C52 -93.80(17) . . . . ?
B2 N34 C47 C52 86.6(2) . . . . ?
C52 C47 C48 C49 3.4(2) . . . . ?
N34 C47 C48 C49 -175.10(14) . . . . ?
C52 C47 C48 C53 -176.41(14) . . . . ?
N34 C47 C48 C53 5.1(2) . . . . ?
C47 C48 C49 C50 -0.5(2) . . . . ?
C53 C48 C49 C50 179.26(15) . . . . ?
C48 C49 C50 C51 -1.8(3) . . . . ?
C49 C50 C51 C52 1.3(3) . . . . ?
C50 C51 C52 C47 1.4(2) . . . . ?
C50 C51 C52 C56 -177.32(16) . . . . ?
C48 C47 C52 C51 -3.8(2) . . . . ?
N34 C47 C52 C51 174.68(14) . . . . ?
C48 C47 C52 C56 174.91(15) . . . . ?
N34 C47 C52 C56 -6.6(2) . . . . ?
C49 C48 C53 C54 -49.6(2) . . . . ?
C47 C48 C53 C54 130.20(18) . . . . ?
C49 C48 C53 C55 73.9(2) . . . . ?
C47 C48 C53 C55 -106.29(18) . . . . ?
C51 C52 C56 C58 -93.0(2) . . . . ?
C47 C52 C56 C58 88.3(2) . . . . ?
C51 C52 C56 C57 32.4(2) . . . . ?
C47 C52 C56 C57 -146.24(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 1018058'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H80 B2 Be N6, C6 H6'

_chemical_formula_sum            'C63 H86 B2 Be N6'
_chemical_formula_weight         958.01

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3713(7)
_cell_length_b                   20.3783(11)
_cell_length_c                   12.4856(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9190(19)
_cell_angle_gamma                90.00
_cell_volume                     2854.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7283
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      22.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
;
  The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40718
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.80
_reflns_number_total             12169
_reflns_number_gt                9758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F², conventional R-factors R are based
  on F, with F set to zero for negative F². The threshold expression of
  F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. 
and is
  not relevant to the choice of reflections for refinement. R-factors based
  on F² are statistically about twice as large as those based on F, 
and R-
  factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.0147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(15)
_refine_ls_number_reflns         12169
_refine_ls_number_parameters     667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1 Be 0.2834(2) 0.49112(12) 0.3788(2) 0.0165(5) Uani 1 1 d . . .
C1 C 0.37984(18) 0.43462(10) 0.35306(18) 0.0185(4) Uani 1 1 d . . .
N2 N 0.40175(16) 0.42518(8) 0.25673(16) 0.0223(4) Uani 1 1 d . . .
C3 C 0.4791(2) 0.37323(11) 0.2729(2) 0.0304(6) Uani 1 1 d . . .
H3 H 0.5080 0.3576 0.2181 0.037 Uiso 1 1 calc R . .
C4 C 0.5053(2) 0.34925(11) 0.3809(2) 0.0316(6) Uani 1 1 d . . .
H4 H 0.5559 0.3131 0.4174 0.038 Uiso 1 1 calc R . .
N5 N 0.44463(16) 0.38723(8) 0.42906(16) 0.0233(4) Uani 1 1 d . . .
C6 C 0.3580(2) 0.46932(11) 0.15556(19) 0.0288(5) Uani 1 1 d . . .
H6A H 0.3453 0.4447 0.0839 0.043 Uiso 1 1 calc R . .
H6B H 0.4167 0.5041 0.1675 0.043 Uiso 1 1 calc R . .
H6C H 0.2825 0.4889 0.1472 0.043 Uiso 1 1 calc R . .
C7 C 0.4499(2) 0.38033(11) 0.5474(2) 0.0310(5) Uani 1 1 d . . .
H7A H 0.5325 0.3721 0.6038 0.046 Uiso 1 1 calc R . .
H7B H 0.3997 0.3435 0.5488 0.046 Uiso 1 1 calc R . .
H7C H 0.4212 0.4208 0.5692 0.046 Uiso 1 1 calc R . .
B11 B 0.1190(2) 0.46116(10) 0.31456(19) 0.0155(5) Uani 1 1 d . . .
N12 N 0.00948(14) 0.48780(7) 0.22026(13) 0.0145(3) Uani 1 1 d . . .
C13 C -0.09006(18) 0.45482(9) 0.21915(17) 0.0179(4) Uani 1 1 d . . .
H13 H -0.1705 0.4644 0.1676 0.021 Uiso 1 1 calc R . .
C14 C -0.05537(18) 0.40791(9) 0.30113(17) 0.0169(4) Uani 1 1 d . . .
H14 H -0.1068 0.3791 0.3176 0.020 Uiso 1 1 calc R . .
N15 N 0.06932(14) 0.40789(7) 0.35903(13) 0.0140(3) Uani 1 1 d . . .
C16 C -0.00335(17) 0.52354(10) 0.11565(17) 0.0164(4) Uani 1 1 d . . .
C17 C -0.01285(17) 0.59224(9) 0.11209(17) 0.0169(4) Uani 1 1 d . . .
C18 C -0.02628(18) 0.62412(10) 0.00804(17) 0.0200(5) Uani 1 1 d . . .
H18 H -0.0335 0.6706 0.0037 0.024 Uiso 1 1 calc R . .
C19 C -0.02934(18) 0.58974(10) -0.08845(18) 0.0210(5) Uani 1 1 d . . .
H19 H -0.0367 0.6125 -0.1576 0.025 Uiso 1 1 calc R . .
C20 C -0.02169(19) 0.52203(11) -0.08381(18) 0.0227(5) Uani 1 1 d . . .
H20 H -0.0243 0.4985 -0.1506 0.027 Uiso 1 1 calc R . .
C21 C -0.01023(18) 0.48775(10) 0.01640(17) 0.0183(4) Uani 1 1 d . . .
C22 C -0.01377(18) 0.63242(10) 0.21331(18) 0.0198(4) Uani 1 1 d . . .
H22 H -0.0056 0.6017 0.2788 0.024 Uiso 1 1 calc R . .
C23 C 0.0908(2) 0.68067(10) 0.26004(19) 0.0269(5) Uani 1 1 d . . .
H23A H 0.0841 0.7085 0.3210 0.040 Uiso 1 1 calc R . .
H23B H 0.0892 0.7082 0.1951 0.040 Uiso 1 1 calc R . .
H23C H 0.1659 0.6562 0.2940 0.040 Uiso 1 1 calc R . .
C24 C -0.1309(2) 0.66980(11) 0.1770(2) 0.0302(5) Uani 1 1 d . . .
H24A H -0.1341 0.6899 0.2469 0.045 Uiso 1 1 calc R . .
H24B H -0.1979 0.6394 0.1406 0.045 Uiso 1 1 calc R . .
H24C H -0.1359 0.7041 0.1201 0.045 Uiso 1 1 calc R . .
C25 C -0.01201(19) 0.41300(10) 0.01310(18) 0.0207(5) Uani 1 1 d . . .
H25 H 0.0021 0.3970 0.0936 0.025 Uiso 1 1 calc R . .
C26 C 0.0845(2) 0.38350(11) -0.0183(2) 0.0302(5) Uani 1 1 d . . .
H26A H 0.0740 0.3358 -0.0265 0.045 Uiso 1 1 calc R . .
H26B H 0.1632 0.3935 0.0445 0.045 Uiso 1 1 calc R . .
H26C H 0.0783 0.4023 -0.0929 0.045 Uiso 1 1 calc R . .
C27 C -0.1345(2) 0.38832(11) -0.0734(2) 0.0300(5) Uani 1 1 d . . .
H27A H -0.1352 0.3402 -0.0727 0.045 Uiso 1 1 calc R . .
H27B H -0.1511 0.4039 -0.1531 0.045 Uiso 1 1 calc R . .
H27C H -0.1955 0.4050 -0.0498 0.045 Uiso 1 1 calc R . .
C28 C 0.13004(17) 0.35296(9) 0.43366(17) 0.0162(4) Uani 1 1 d . . .
C29 C 0.16880(18) 0.30054(9) 0.38526(18) 0.0175(4) Uani 1 1 d . . .
C30 C 0.22596(19) 0.24797(10) 0.45792(19) 0.0214(5) Uani 1 1 d . . .
H30 H 0.2521 0.2123 0.4259 0.026 Uiso 1 1 calc R . .
C31 C 0.24591(19) 0.24606(10) 0.57576(19) 0.0228(5) Uani 1 1 d . . .
H31 H 0.2875 0.2103 0.6245 0.027 Uiso 1 1 calc R . .
C32 C 0.20453(18) 0.29678(10) 0.62084(18) 0.0216(5) Uani 1 1 d . . .
H32 H 0.2166 0.2953 0.7011 0.026 Uiso 1 1 calc R . .
C33 C 0.14494(19) 0.35061(10) 0.55110(18) 0.0202(4) Uani 1 1 d . . .
C34 C 0.14247(18) 0.29765(10) 0.25497(18) 0.0207(5) Uani 1 1 d . . .
H34 H 0.1455 0.3435 0.2276 0.025 Uiso 1 1 calc R . .
C35 C 0.2312(2) 0.25593(11) 0.2277(2) 0.0267(5) Uani 1 1 d . . .
H35A H 0.2177 0.2627 0.1453 0.040 Uiso 1 1 calc R . .
H35B H 0.2197 0.2095 0.2404 0.040 Uiso 1 1 calc R . .
H35C H 0.3127 0.2690 0.2800 0.040 Uiso 1 1 calc R . .
C36 C 0.01639(19) 0.27119(10) 0.18419(19) 0.0251(5) Uani 1 1 d . . .
H36A H 0.0000 0.2692 0.1003 0.038 Uiso 1 1 calc R . .
H36B H -0.0414 0.3003 0.1947 0.038 Uiso 1 1 calc R . .
H36C H 0.0099 0.2271 0.2122 0.038 Uiso 1 1 calc R . .
C37 C 0.0934(2) 0.40234(10) 0.60370(19) 0.0271(5) Uani 1 1 d . . .
H37 H 0.0592 0.4384 0.5445 0.033 Uiso 1 1 calc R . .
C38 C 0.1879(2) 0.43162(12) 0.7158(2) 0.0365(6) Uani 1 1 d . . .
H38A H 0.1515 0.4648 0.7470 0.055 Uiso 1 1 calc R . .
H38B H 0.2503 0.4521 0.6982 0.055 Uiso 1 1 calc R . .
H38C H 0.2230 0.3969 0.7747 0.055 Uiso 1 1 calc R . .
C39 C -0.0075(2) 0.37264(12) 0.6293(2) 0.0341(6) Uani 1 1 d . . .
H39A H -0.0402 0.4064 0.6633 0.051 Uiso 1 1 calc R . .
H39B H 0.0239 0.3363 0.6853 0.051 Uiso 1 1 calc R . .
H39C H -0.0706 0.3563 0.5556 0.051 Uiso 1 1 calc R . .
B41 B 0.36263(19) 0.56990(10) 0.46564(19) 0.0136(5) Uani 1 1 d . . .
N42 N 0.43911(14) 0.61277(7) 0.43231(13) 0.0139(3) Uani 1 1 d . . .
C43 C 0.46743(17) 0.67033(9) 0.49956(16) 0.0159(4) Uani 1 1 d . . .
H43 H 0.5130 0.7058 0.4912 0.019 Uiso 1 1 calc R . .
C44 C 0.41948(18) 0.66711(9) 0.57794(17) 0.0170(4) Uani 1 1 d . . .
H44 H 0.4273 0.6998 0.6350 0.020 Uiso 1 1 calc R . .
N45 N 0.35625(14) 0.60825(7) 0.56260(13) 0.0139(3) Uani 1 1 d . . .
C46 C 0.49673(17) 0.60132(9) 0.35472(16) 0.0150(4) Uani 1 1 d . . .
C47 C 0.59318(17) 0.55707(9) 0.39054(17) 0.0177(4) Uani 1 1 d . . .
C48 C 0.64847(18) 0.54704(10) 0.31468(18) 0.0215(5) Uani 1 1 d . . .
H48 H 0.7125 0.5167 0.3363 0.026 Uiso 1 1 calc R . .
C49 C 0.61162(19) 0.58043(10) 0.20876(18) 0.0235(5) Uani 1 1 d . . .
H49 H 0.6492 0.5723 0.1576 0.028 Uiso 1 1 calc R . .
C50 C 0.52018(19) 0.62562(10) 0.17725(17) 0.0213(5) Uani 1 1 d . . .
H50 H 0.4967 0.6492 0.1053 0.026 Uiso 1 1 calc R . .
C51 C 0.46181(18) 0.63711(9) 0.24998(17) 0.0173(4) Uani 1 1 d . . .
C52 C 0.64216(18) 0.52371(10) 0.51088(17) 0.0193(4) Uani 1 1 d . . .
H52 H 0.5730 0.5085 0.5261 0.023 Uiso 1 1 calc R . .
C53 C 0.7209(2) 0.46463(10) 0.5211(2) 0.0282(5) Uani 1 1 d . . .
H53A H 0.7366 0.4411 0.5946 0.042 Uiso 1 1 calc R . .
H53B H 0.7965 0.4794 0.5215 0.042 Uiso 1 1 calc R . .
H53C H 0.6804 0.4353 0.4537 0.042 Uiso 1 1 calc R . .
C54 C 0.71438(18) 0.57271(10) 0.60850(17) 0.0224(5) Uani 1 1 d . . .
H54A H 0.7479 0.5501 0.6849 0.034 Uiso 1 1 calc R . .
H54B H 0.6621 0.6083 0.6107 0.034 Uiso 1 1 calc R . .
H54C H 0.7792 0.5909 0.5921 0.034 Uiso 1 1 calc R . .
C55 C 0.36550(19) 0.68937(9) 0.21343(18) 0.0191(4) Uani 1 1 d . . .
H55 H 0.3299 0.6893 0.2720 0.023 Uiso 1 1 calc R . .
C56 C 0.26621(19) 0.67629(10) 0.09179(18) 0.0240(5) Uani 1 1 d . . .
H56A H 0.2062 0.7111 0.0719 0.036 Uiso 1 1 calc R . .
H56B H 0.2291 0.6338 0.0921 0.036 Uiso 1 1 calc R . .
H56C H 0.2994 0.6755 0.0330 0.036 Uiso 1 1 calc R . .
C57 C 0.4207(2) 0.75726(10) 0.2165(2) 0.0274(5) Uani 1 1 d . . .
H57A H 0.3595 0.7911 0.1997 0.041 Uiso 1 1 calc R . .
H57B H 0.4527 0.7591 0.1569 0.041 Uiso 1 1 calc R . .
H57C H 0.4852 0.7648 0.2949 0.041 Uiso 1 1 calc R . .
C58 C 0.32569(18) 0.59126(9) 0.65859(17) 0.0152(4) Uani 1 1 d . . .
C59 C 0.21388(18) 0.60775(9) 0.65481(17) 0.0184(4) Uani 1 1 d . . .
C60 C 0.19512(19) 0.59894(10) 0.75693(18) 0.0231(5) Uani 1 1 d . . .
H60 H 0.1202 0.6104 0.7559 0.028 Uiso 1 1 calc R . .
C61 C 0.2835(2) 0.57391(10) 0.85927(18) 0.0235(5) Uani 1 1 d . . .
H61 H 0.2693 0.5686 0.9279 0.028 Uiso 1 1 calc R . .
C62 C 0.39180(19) 0.55682(10) 0.86156(17) 0.0204(4) Uani 1 1 d . . .
H62 H 0.4517 0.5390 0.9318 0.024 Uiso 1 1 calc R . .
C63 C 0.41556(18) 0.56515(9) 0.76264(17) 0.0175(4) Uani 1 1 d . . .
C64 C 0.11588(18) 0.63662(10) 0.54527(18) 0.0211(5) Uani 1 1 d . . .
H64 H 0.1407 0.6323 0.4790 0.025 Uiso 1 1 calc R . .
C65 C -0.0018(2) 0.60013(13) 0.5099(2) 0.0348(6) Uani 1 1 d . . .
H65A H -0.0628 0.6204 0.4390 0.052 Uiso 1 1 calc R . .
H65B H -0.0269 0.6024 0.5745 0.052 Uiso 1 1 calc R . .
H65C H 0.0086 0.5541 0.4934 0.052 Uiso 1 1 calc R . .
C66 C 0.1009(2) 0.70963(11) 0.5631(2) 0.0341(6) Uani 1 1 d . . .
H66A H 0.0376 0.7278 0.4915 0.051 Uiso 1 1 calc R . .
H66B H 0.1759 0.7326 0.5795 0.051 Uiso 1 1 calc R . .
H66C H 0.0798 0.7154 0.6299 0.051 Uiso 1 1 calc R . .
C67 C 0.53828(18) 0.54754(10) 0.77121(18) 0.0210(5) Uani 1 1 d . . .
H67 H 0.5355 0.5503 0.6901 0.025 Uiso 1 1 calc R . .
C68 C 0.5747(2) 0.47787(11) 0.8167(2) 0.0347(6) Uani 1 1 d . . .
H68A H 0.6428 0.4643 0.8012 0.052 Uiso 1 1 calc R . .
H68B H 0.5077 0.4480 0.7762 0.052 Uiso 1 1 calc R . .
H68C H 0.5971 0.4766 0.9019 0.052 Uiso 1 1 calc R . .
C69 C 0.6323(2) 0.59622(13) 0.8502(2) 0.0350(6) Uani 1 1 d . . .
H69A H 0.7113 0.5823 0.8584 0.053 Uiso 1 1 calc R . .
H69B H 0.6313 0.5975 0.9282 0.053 Uiso 1 1 calc R . .
H69C H 0.6146 0.6400 0.8145 0.053 Uiso 1 1 calc R . .
C91 C 0.4821(2) 0.35733(12) -0.0156(2) 0.0332(6) Uani 1 1 d . . .
H91 H 0.4532 0.3965 -0.0597 0.040 Uiso 1 1 calc R . .
C92 C 0.6029(2) 0.34946(12) 0.0523(2) 0.0346(6) Uani 1 1 d . . .
H92 H 0.6571 0.3832 0.0555 0.041 Uiso 1 1 calc R . .
C93 C 0.6448(2) 0.29174(12) 0.1160(2) 0.0338(6) Uani 1 1 d . . .
H93 H 0.7277 0.2860 0.1628 0.041 Uiso 1 1 calc R . .
C94 C 0.5653(2) 0.24258(11) 0.1113(2) 0.0311(6) Uani 1 1 d . . .
H94 H 0.5936 0.2031 0.1546 0.037 Uiso 1 1 calc R . .
C95 C 0.4453(2) 0.25130(11) 0.0435(2) 0.0316(6) Uani 1 1 d . . .
H95 H 0.3907 0.2177 0.0400 0.038 Uiso 1 1 calc R . .
C96 C 0.4039(2) 0.30863(12) -0.0194(2) 0.0323(6) Uani 1 1 d . . .
H96 H 0.3208 0.3144 -0.0655 0.039 Uiso 1 1 calc R . .


_geom_special_details            
;
  All esds (except the esd in the dihedral angle between two l.s. planes)
  are estimated using the full covariance matrix.  The cell esds are taken
  into account individually in the estimation of esds in distances, angles
  and torsion angles; correlations between esds in cell parameters are only
  used when they are defined by crystal symmetry.  An approximate 
(isotropic)
  treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Be1 C1 1.781(3) . ?
Be1 B11 1.944(3) . ?
Be1 B41 1.954(3) . ?
C1 N2 1.353(2) . ?
C1 N5 1.355(3) . ?
N2 C3 1.384(3) . ?
N2 C6 1.457(3) . ?
C3 C4 1.340(3) . ?
C3 H3 0.9500 . ?
C4 N5 1.380(3) . ?
C4 H4 0.9500 . ?
N5 C7 1.458(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 . ?
B11 N15 1.467(3) . ?
B11 N12 1.474(3) . ?
N12 C13 1.398(2) . ?
N12 C16 1.445(2) . ?
C13 C14 1.332(3) . ?
C13 H13 0.9500 . ?
C14 N15 1.401(2) . ?
C14 H14 0.9500 . ?
N15 C28 1.448(2) . ?
C16 C17 1.404(3) . ?
C16 C21 1.409(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.510(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.524(3) . ?
C22 C24 1.527(3) . ?
C22 C23 1.531(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(3) . ?
C25 C27 1.528(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.400(3) . ?
C28 C29 1.407(3) . ?
C29 C30 1.389(3) . ?
C29 C34 1.520(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(3) . ?
C32 H32 0.9500 . ?
C33 C37 1.517(3) . ?
C34 C36 1.531(3) . ?
C34 C35 1.535(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.518(3) . ?
C37 C39 1.538(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
B41 N45 1.471(3) . ?
B41 N42 1.471(3) . ?
N42 C43 1.398(2) . ?
N42 C46 1.443(2) . ?
C43 C44 1.343(3) . ?
C43 H43 0.9500 . ?
C44 N45 1.400(2) . ?
C44 H44 0.9500 . ?
N45 C58 1.443(2) . ?
C46 C51 1.397(3) . ?
C46 C47 1.410(3) . ?
C47 C48 1.397(3) . ?
C47 C52 1.523(3) . ?
C48 C49 1.383(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(3) . ?
C50 H50 0.9500 . ?
C51 C55 1.518(3) . ?
C52 C53 1.520(3) . ?
C52 C54 1.537(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 . ?
C55 C56 1.521(3) . ?
C55 C57 1.536(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.405(3) . ?
C58 C63 1.411(3) . ?
C59 C60 1.400(3) . ?
C59 C64 1.513(3) . ?
C60 C61 1.382(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C67 1.519(3) . ?
C64 C65 1.525(3) . ?
C64 C66 1.527(3) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.525(3) . ?
C67 C69 1.531(3) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C91 C96 1.373(3) . ?
C91 C92 1.382(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.392(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.387(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.376(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.380(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Be1 B11 112.73(16) . . ?
C1 Be1 B41 114.45(16) . . ?
B11 Be1 B41 132.82(16) . . ?
N2 C1 N5 103.90(17) . . ?
N2 C1 Be1 130.69(17) . . ?
N5 C1 Be1 125.31(17) . . ?
C1 N2 C3 111.40(18) . . ?
C1 N2 C6 122.84(17) . . ?
C3 N2 C6 125.46(18) . . ?
C4 C3 N2 106.50(19) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N5 106.8(2) . . ?
C3 C4 H4 126.6 . . ?
N5 C4 H4 126.6 . . ?
C1 N5 C4 111.39(19) . . ?
C1 N5 C7 122.64(17) . . ?
C4 N5 C7 125.95(19) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N15 B11 N12 100.62(16) . . ?
N15 B11 Be1 127.50(16) . . ?
N12 B11 Be1 131.58(17) . . ?
C13 N12 C16 118.21(15) . . ?
C13 N12 B11 109.89(16) . . ?
C16 N12 B11 128.45(16) . . ?
C14 C13 N12 109.88(18) . . ?
C14 C13 H13 125.1 . . ?
N12 C13 H13 125.1 . . ?
C13 C14 N15 108.96(17) . . ?
C13 C14 H14 125.5 . . ?
N15 C14 H14 125.5 . . ?
C14 N15 C28 119.49(15) . . ?
C14 N15 B11 110.51(15) . . ?
C28 N15 B11 129.00(16) . . ?
C17 C16 C21 120.99(18) . . ?
C17 C16 N12 120.48(17) . . ?
C21 C16 N12 118.50(17) . . ?
C18 C17 C16 117.92(18) . . ?
C18 C17 C22 119.07(18) . . ?
C16 C17 C22 122.97(18) . . ?
C19 C18 C17 121.59(19) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 118.56(18) . . ?
C20 C21 C25 118.96(18) . . ?
C16 C21 C25 122.41(18) . . ?
C17 C22 C24 111.27(17) . . ?
C17 C22 C23 111.36(17) . . ?
C24 C22 C23 109.65(17) . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 113.35(18) . . ?
C21 C25 C27 110.30(17) . . ?
C26 C25 C27 109.78(17) . . ?
C21 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.37(17) . . ?
C33 C28 N15 120.29(17) . . ?
C29 C28 N15 119.27(17) . . ?
C30 C29 C28 118.47(18) . . ?
C30 C29 C34 119.32(17) . . ?
C28 C29 C34 122.07(17) . . ?
C31 C30 C29 121.93(19) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 118.88(19) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 121.5(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 118.71(18) . . ?
C28 C33 C37 122.40(18) . . ?
C32 C33 C37 118.81(18) . . ?
C29 C34 C36 109.78(17) . . ?
C29 C34 C35 114.06(17) . . ?
C36 C34 C35 109.06(17) . . ?
C29 C34 H34 107.9 . . ?
C36 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 C38 111.81(19) . . ?
C33 C37 C39 110.04(18) . . ?
C38 C37 C39 109.89(19) . . ?
C33 C37 H37 108.3 . . ?
C38 C37 H37 108.3 . . ?
C39 C37 H37 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N45 B41 N42 100.45(16) . . ?
N45 B41 Be1 134.85(17) . . ?
N42 B41 Be1 124.25(16) . . ?
C43 N42 C46 117.98(15) . . ?
C43 N42 B41 110.89(15) . . ?
C46 N42 B41 130.72(15) . . ?
C44 C43 N42 108.71(17) . . ?
C44 C43 H43 125.6 . . ?
N42 C43 H43 125.6 . . ?
C43 C44 N45 109.57(16) . . ?
C43 C44 H44 125.2 . . ?
N45 C44 H44 125.2 . . ?
C44 N45 C58 114.76(15) . . ?
C44 N45 B41 110.31(15) . . ?
C58 N45 B41 132.85(15) . . ?
C51 C46 C47 121.15(17) . . ?
C51 C46 N42 119.90(17) . . ?
C47 C46 N42 118.81(16) . . ?
C48 C47 C46 117.98(17) . . ?
C48 C47 C52 119.90(18) . . ?
C46 C47 C52 122.02(17) . . ?
C49 C48 C47 121.20(19) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.07(18) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.79(18) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 118.69(18) . . ?
C46 C51 C55 122.78(17) . . ?
C50 C51 C55 118.50(17) . . ?
C53 C52 C47 114.25(17) . . ?
C53 C52 C54 108.07(17) . . ?
C47 C52 C54 110.42(16) . . ?
C53 C52 H52 108.0 . . ?
C47 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
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 . . ?
C51 C55 C56 112.24(16) . . ?
C51 C55 C57 109.87(17) . . ?
C56 C55 C57 110.26(17) . . ?
C51 C55 H55 108.1 . . ?
C56 C55 H55 108.1 . . ?
C57 C55 H55 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 120.27(17) . . ?
C59 C58 N45 120.91(17) . . ?
C63 C58 N45 118.35(17) . . ?
C60 C59 C58 118.51(19) . . ?
C60 C59 C64 119.72(18) . . ?
C58 C59 C64 121.74(17) . . ?
C61 C60 C59 121.26(19) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C62 C61 C60 119.84(19) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 121.23(19) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C58 118.87(18) . . ?
C62 C63 C67 119.07(18) . . ?
C58 C63 C67 122.03(17) . . ?
C59 C64 C65 112.08(17) . . ?
C59 C64 C66 110.31(18) . . ?
C65 C64 C66 110.97(19) . . ?
C59 C64 H64 107.8 . . ?
C65 C64 H64 107.8 . . ?
C66 C64 H64 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C68 112.09(18) . . ?
C63 C67 C69 110.98(17) . . ?
C68 C67 C69 109.77(19) . . ?
C63 C67 H67 107.9 . . ?
C68 C67 H67 107.9 . . ?
C69 C67 H67 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C96 C91 C92 120.1(2) . . ?
C96 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C91 C92 C93 119.6(2) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C94 C93 C92 120.0(2) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 119.7(2) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C94 C95 C96 120.3(2) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C91 C96 C95 120.3(2) . . ?
C91 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?

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
B11 Be1 C1 N2 82.1(2) . . . . ?
B41 Be1 C1 N2 -98.2(2) . . . . ?
B11 Be1 C1 N5 -93.7(2) . . . . ?
B41 Be1 C1 N5 85.9(2) . . . . ?
N5 C1 N2 C3 -0.4(2) . . . . ?
Be1 C1 N2 C3 -176.8(2) . . . . ?
N5 C1 N2 C6 -174.39(18) . . . . ?
Be1 C1 N2 C6 9.1(3) . . . . ?
C1 N2 C3 C4 0.6(2) . . . . ?
C6 N2 C3 C4 174.5(2) . . . . ?
N2 C3 C4 N5 -0.6(2) . . . . ?
N2 C1 N5 C4 0.0(2) . . . . ?
Be1 C1 N5 C4 176.71(18) . . . . ?
N2 C1 N5 C7 178.20(18) . . . . ?
Be1 C1 N5 C7 -5.1(3) . . . . ?
C3 C4 N5 C1 0.4(2) . . . . ?
C3 C4 N5 C7 -177.8(2) . . . . ?
C1 Be1 B11 N15 72.0(2) . . . . ?
B41 Be1 B11 N15 -107.6(2) . . . . ?
C1 Be1 B11 N12 -115.5(2) . . . . ?
B41 Be1 B11 N12 64.8(3) . . . . ?
N15 B11 N12 C13 3.46(19) . . . . ?
Be1 B11 N12 C13 -170.47(18) . . . . ?
N15 B11 N12 C16 -154.85(17) . . . . ?
Be1 B11 N12 C16 31.2(3) . . . . ?
C16 N12 C13 C14 158.80(17) . . . . ?
B11 N12 C13 C14 -2.0(2) . . . . ?
N12 C13 C14 N15 -0.5(2) . . . . ?
C13 C14 N15 C28 -166.68(17) . . . . ?
C13 C14 N15 B11 2.9(2) . . . . ?
N12 B11 N15 C14 -3.78(19) . . . . ?
Be1 B11 N15 C14 170.49(17) . . . . ?
N12 B11 N15 C28 164.50(17) . . . . ?
Be1 B11 N15 C28 -21.2(3) . . . . ?
C13 N12 C16 C17 103.5(2) . . . . ?
B11 N12 C16 C17 -99.7(2) . . . . ?
C13 N12 C16 C21 -74.3(2) . . . . ?
B11 N12 C16 C21 82.5(2) . . . . ?
C21 C16 C17 C18 -1.6(3) . . . . ?
N12 C16 C17 C18 -179.38(17) . . . . ?
C21 C16 C17 C22 176.05(18) . . . . ?
N12 C16 C17 C22 -1.7(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C22 C17 C18 C19 -178.23(19) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C16 -1.6(3) . . . . ?
C19 C20 C21 C25 175.24(19) . . . . ?
C17 C16 C21 C20 2.6(3) . . . . ?
N12 C16 C21 C20 -179.54(18) . . . . ?
C17 C16 C21 C25 -174.12(18) . . . . ?
N12 C16 C21 C25 3.7(3) . . . . ?
C18 C17 C22 C24 59.7(2) . . . . ?
C16 C17 C22 C24 -117.9(2) . . . . ?
C18 C17 C22 C23 -62.9(2) . . . . ?
C16 C17 C22 C23 119.5(2) . . . . ?
C20 C21 C25 C26 57.5(3) . . . . ?
C16 C21 C25 C26 -125.7(2) . . . . ?
C20 C21 C25 C27 -66.0(2) . . . . ?
C16 C21 C25 C27 110.7(2) . . . . ?
C14 N15 C28 C33 -84.1(2) . . . . ?
B11 N15 C28 C33 108.5(2) . . . . ?
C14 N15 C28 C29 92.9(2) . . . . ?
B11 N15 C28 C29 -74.5(3) . . . . ?
C33 C28 C29 C30 -2.4(3) . . . . ?
N15 C28 C29 C30 -179.43(17) . . . . ?
C33 C28 C29 C34 173.22(18) . . . . ?
N15 C28 C29 C34 -3.8(3) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C34 C29 C30 C31 -176.04(19) . . . . ?
C29 C30 C31 C32 2.1(3) . . . . ?
C30 C31 C32 C33 -1.2(3) . . . . ?
C29 C28 C33 C32 3.3(3) . . . . ?
N15 C28 C33 C32 -179.78(17) . . . . ?
C29 C28 C33 C37 -173.48(19) . . . . ?
N15 C28 C33 C37 3.5(3) . . . . ?
C31 C32 C33 C28 -1.4(3) . . . . ?
C31 C32 C33 C37 175.4(2) . . . . ?
C30 C29 C34 C36 93.8(2) . . . . ?
C28 C29 C34 C36 -81.9(2) . . . . ?
C30 C29 C34 C35 -28.9(3) . . . . ?
C28 C29 C34 C35 155.42(19) . . . . ?
C28 C33 C37 C38 -126.3(2) . . . . ?
C32 C33 C37 C38 57.0(3) . . . . ?
C28 C33 C37 C39 111.3(2) . . . . ?
C32 C33 C37 C39 -65.5(3) . . . . ?
C1 Be1 B41 N45 -137.0(2) . . . . ?
B11 Be1 B41 N45 42.6(3) . . . . ?
C1 Be1 B41 N42 52.4(2) . . . . ?
B11 Be1 B41 N42 -128.0(2) . . . . ?
N45 B41 N42 C43 -2.7(2) . . . . ?
Be1 B41 N42 C43 170.60(17) . . . . ?
N45 B41 N42 C46 169.62(17) . . . . ?
Be1 B41 N42 C46 -17.1(3) . . . . ?
C46 N42 C43 C44 -170.75(17) . . . . ?
B41 N42 C43 C44 2.6(2) . . . . ?
N42 C43 C44 N45 -1.4(2) . . . . ?
C43 C44 N45 C58 165.36(17) . . . . ?
C43 C44 N45 B41 -0.4(2) . . . . ?
N42 B41 N45 C44 1.8(2) . . . . ?
Be1 B41 N45 C44 -170.30(19) . . . . ?
N42 B41 N45 C58 -160.43(19) . . . . ?
Be1 B41 N45 C58 27.4(3) . . . . ?
C43 N42 C46 C51 -74.1(2) . . . . ?
B41 N42 C46 C51 114.0(2) . . . . ?
C43 N42 C46 C47 101.6(2) . . . . ?
B41 N42 C46 C47 -70.2(3) . . . . ?
C51 C46 C47 C48 -3.8(3) . . . . ?
N42 C46 C47 C48 -179.47(17) . . . . ?
C51 C46 C47 C52 172.59(18) . . . . ?
N42 C46 C47 C52 -3.1(3) . . . . ?
C46 C47 C48 C49 1.3(3) . . . . ?
C52 C47 C48 C49 -175.11(18) . . . . ?
C47 C48 C49 C50 1.3(3) . . . . ?
C48 C49 C50 C51 -1.6(3) . . . . ?
C47 C46 C51 C50 3.5(3) . . . . ?
N42 C46 C51 C50 179.17(17) . . . . ?
C47 C46 C51 C55 -174.67(18) . . . . ?
N42 C46 C51 C55 1.0(3) . . . . ?
C49 C50 C51 C46 -0.8(3) . . . . ?
C49 C50 C51 C55 177.47(19) . . . . ?
C48 C47 C52 C53 -19.9(3) . . . . ?
C46 C47 C52 C53 163.82(18) . . . . ?
C48 C47 C52 C54 102.2(2) . . . . ?
C46 C47 C52 C54 -74.1(2) . . . . ?
C46 C51 C55 C56 -124.4(2) . . . . ?
C50 C51 C55 C56 57.4(2) . . . . ?
C46 C51 C55 C57 112.6(2) . . . . ?
C50 C51 C55 C57 -65.6(2) . . . . ?
C44 N45 C58 C59 95.1(2) . . . . ?
B41 N45 C58 C59 -103.2(2) . . . . ?
C44 N45 C58 C63 -77.0(2) . . . . ?
B41 N45 C58 C63 84.7(3) . . . . ?
C63 C58 C59 C60 1.3(3) . . . . ?
N45 C58 C59 C60 -170.68(17) . . . . ?
C63 C58 C59 C64 179.24(18) . . . . ?
N45 C58 C59 C64 7.3(3) . . . . ?
C58 C59 C60 C61 -0.7(3) . . . . ?
C64 C59 C60 C61 -178.71(19) . . . . ?
C59 C60 C61 C62 -0.4(3) . . . . ?
C60 C61 C62 C63 1.0(3) . . . . ?
C61 C62 C63 C58 -0.4(3) . . . . ?
C61 C62 C63 C67 177.99(18) . . . . ?
C59 C58 C63 C62 -0.8(3) . . . . ?
N45 C58 C63 C62 171.44(17) . . . . ?
C59 C58 C63 C67 -179.12(17) . . . . ?
N45 C58 C63 C67 -6.9(3) . . . . ?
C60 C59 C64 C65 -52.6(3) . . . . ?
C58 C59 C64 C65 129.5(2) . . . . ?
C60 C59 C64 C66 71.6(2) . . . . ?
C58 C59 C64 C66 -106.3(2) . . . . ?
C62 C63 C67 C68 53.1(2) . . . . ?
C58 C63 C67 C68 -128.5(2) . . . . ?
C62 C63 C67 C69 -70.0(2) . . . . ?
C58 C63 C67 C69 108.3(2) . . . . ?
C96 C91 C92 C93 0.5(3) . . . . ?
C91 C92 C93 C94 -0.1(3) . . . . ?
C92 C93 C94 C95 -0.1(3) . . . . ?
C93 C94 C95 C96 -0.1(3) . . . . ?
C92 C91 C96 C95 -0.7(3) . . . . ?
C94 C95 C96 C91 0.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.041



_database_code_depnum_ccdc_archive 'CCDC 1018059'
