#------------------------------------------------------------------------------
#$Date: 2020-03-04 01:50:40 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134324.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_4134324
loop_
_publ_author_name
'Wang, Guocang'
'Walley, Jacob E.'
'Dickie, Diane A.'
'Pan, Sudip'
'Frenking, Gernot'
'Gilliard, Jr, Robert J'
_publ_section_title
;
 A Stable, Crystalline Beryllium Radical Cation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13777
_journal_year                    2020
_chemical_formula_sum            'C71 H124 Be2 N5 O3'
_chemical_formula_weight         1113.76
_chemical_name_common            Et(CAAC)BeTempo
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                91.236(2)
_cell_angle_beta                 91.614(2)
_cell_angle_gamma                98.585(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0677(4)
_cell_length_b                   16.9032(6)
_cell_length_c                   18.9507(7)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2215
_cell_measurement_theta_min      2.6446
_cell_volume                     3503.0(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55543
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'Incoatec Microfocus I\mS'
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.779
_exptl_crystal_size_mid          0.601
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         12784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0950P)²+1.0585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                9970
_reflns_number_total             12784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13777_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134324
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Be Be1 0.0642(2) 0.24698(13) 0.28657(13) 0.0155(5) Uani d . . . 1 . .
Be Be2 0.5232(2) 0.76152(13) 0.23038(13) 0.0134(5) Uani d . . . 1 . .
C C1 0.05766(14) 0.23897(10) 0.37521(9) 0.0110(3) Uani d . . . 1 . .
C C2 0.03776(15) 0.16180(10) 0.41683(9) 0.0122(3) Uani d . . . 1 . .
C C3 0.03490(17) 0.19094(10) 0.49441(10) 0.0162(4) Uani d . . . 1 . .
H H3A -0.04969 0.180776 0.51133 0.019 Uiso calc U . R 1 . .
H H3B 0.087009 0.161942 0.524696 0.019 Uiso calc U . R 1 . .
C C4 0.08283(16) 0.28120(10) 0.49797(10) 0.0139(4) Uani d . . . 1 . .
C C5 0.21474(17) 0.29859(12) 0.52678(11) 0.0202(4) Uani d . . . 1 . .
H H5A 0.218472 0.280748 0.575545 0.03 Uiso calc U . R 1 . .
H H5B 0.243591 0.356244 0.525643 0.03 Uiso calc U . R 1 . .
H H5C 0.266723 0.269946 0.497622 0.03 Uiso calc U . R 1 . .
C C6 0.00555(18) 0.32934(11) 0.54219(10) 0.0202(4) Uani d . . . 1 . .
H H6A -0.080657 0.315276 0.527326 0.03 Uiso calc U . R 1 . .
H H6B 0.031836 0.386607 0.535586 0.03 Uiso calc U . R 1 . .
H H6C 0.015687 0.317157 0.592139 0.03 Uiso calc U . R 1 . .
C C7 0.14565(16) 0.11587(10) 0.40242(10) 0.0149(4) Uani d . . . 1 . .
H H7A 0.154019 0.110998 0.350691 0.018 Uiso calc U . R 1 . .
H H7B 0.221691 0.148086 0.422057 0.018 Uiso calc U . R 1 . .
C C8 0.13435(18) 0.03214(11) 0.43304(11) 0.0204(4) Uani d . . . 1 . .
H H8A 0.065812 -0.002678 0.409302 0.031 Uiso calc U . R 1 . .
H H8B 0.119876 0.035464 0.483728 0.031 Uiso calc U . R 1 . .
H H8C 0.210137 0.010033 0.425715 0.031 Uiso calc U . R 1 . .
C C9 -0.08286(16) 0.10846(10) 0.39281(10) 0.0156(4) Uani d . . . 1 . .
H H9A -0.073179 0.087728 0.344364 0.019 Uiso calc U . R 1 . .
H H9B -0.095845 0.061885 0.42397 0.019 Uiso calc U . R 1 . .
C C10 -0.19706(17) 0.14872(12) 0.39301(12) 0.0233(4) Uani d . . . 1 . .
H H10A -0.187736 0.193205 0.360311 0.035 Uiso calc U . R 1 . .
H H10B -0.208645 0.169143 0.440748 0.035 Uiso calc U . R 1 . .
H H10C -0.26832 0.10974 0.378084 0.035 Uiso calc U . R 1 . .
C C11 0.08920(15) 0.38225(10) 0.39332(9) 0.0119(3) Uani d . . . 1 . .
C C12 -0.01780(16) 0.41708(10) 0.38113(10) 0.0133(4) Uani d . . . 1 . .
C C13 -0.00498(17) 0.49244(11) 0.35148(10) 0.0170(4) Uani d . . . 1 . .
H H13 -0.075838 0.516664 0.342592 0.02 Uiso calc U . R 1 . .
C C14 0.10772(17) 0.53286(10) 0.33466(10) 0.0184(4) Uani d . . . 1 . .
H H14 0.11396 0.584284 0.314608 0.022 Uiso calc U . R 1 . .
C C15 0.21158(17) 0.49824(11) 0.34711(10) 0.0171(4) Uani d . . . 1 . .
H H15 0.289043 0.526774 0.336065 0.021 Uiso calc U . R 1 . .
C C16 0.20514(16) 0.42209(10) 0.37564(10) 0.0137(4) Uani d . . . 1 . .
C C17 0.32420(16) 0.38771(11) 0.38429(10) 0.0158(4) Uani d . . . 1 . .
H H17 0.305196 0.333225 0.40442 0.019 Uiso calc U . R 1 . .
C C18 0.38316(17) 0.37942(11) 0.31252(11) 0.0205(4) Uani d . . . 1 . .
H H18A 0.32842 0.341756 0.281796 0.031 Uiso calc U . R 1 . .
H H18B 0.461203 0.359444 0.319539 0.031 Uiso calc U . R 1 . .
H H18C 0.397423 0.43178 0.290494 0.031 Uiso calc U . R 1 . .
C C19 0.41452(17) 0.43967(12) 0.43502(12) 0.0252(4) Uani d . . . 1 . .
H H19A 0.444491 0.490344 0.412756 0.038 Uiso calc U . R 1 . .
H H19B 0.483543 0.411464 0.446269 0.038 Uiso calc U . R 1 . .
H H19C 0.373343 0.450479 0.478533 0.038 Uiso calc U . R 1 . .
C C20 -0.14541(16) 0.37669(10) 0.39890(10) 0.0162(4) Uani d . . . 1 . .
H H20 -0.136821 0.326149 0.42377 0.019 Uiso calc U . R 1 . .
C C21 -0.22555(17) 0.35445(12) 0.33237(11) 0.0223(4) Uani d . . . 1 . .
H H21A -0.233318 0.402928 0.306237 0.033 Uiso calc U . R 1 . .
H H21B -0.306735 0.328757 0.345673 0.033 Uiso calc U . R 1 . .
H H21C -0.188005 0.317389 0.302537 0.033 Uiso calc U . R 1 . .
C C22 -0.20744(17) 0.42991(12) 0.44893(11) 0.0225(4) Uani d . . . 1 . .
H H22A -0.153417 0.445974 0.490249 0.034 Uiso calc U . R 1 . .
H H22B -0.284589 0.399993 0.464235 0.034 Uiso calc U . R 1 . .
H H22C -0.223841 0.47769 0.424185 0.034 Uiso calc U . R 1 . .
C C23 0.08501(15) 0.25597(10) 0.19853(9) 0.0116(3) Uani d . . . 1 . .
C C24 0.06528(16) 0.32586(10) 0.15122(10) 0.0138(4) Uani d . . . 1 . .
C C25 0.07886(17) 0.29134(11) 0.07612(10) 0.0161(4) Uani d . . . 1 . .
H H25A -0.002556 0.271332 0.054244 0.019 Uiso calc U . R 1 . .
H H25B 0.121101 0.333224 0.045962 0.019 Uiso calc U . R 1 . .
C C26 0.15407(16) 0.22263(10) 0.08368(9) 0.0136(4) Uani d . . . 1 . .
C C27 0.11414(19) 0.15248(11) 0.03287(10) 0.0211(4) Uani d . . . 1 . .
H H27A 0.025353 0.136942 0.034415 0.032 Uiso calc U . R 1 . .
H H27B 0.154852 0.107197 0.046496 0.032 Uiso calc U . R 1 . .
H H27C 0.13641 0.167949 -0.015132 0.032 Uiso calc U . R 1 . .
C C28 0.29060(17) 0.25101(12) 0.07488(11) 0.0201(4) Uani d . . . 1 . .
H H28A 0.304107 0.270447 0.026974 0.03 Uiso calc U . R 1 . .
H H28B 0.336116 0.206344 0.082783 0.03 Uiso calc U . R 1 . .
H H28C 0.319 0.294415 0.109257 0.03 Uiso calc U . R 1 . .
C C29 0.16404(17) 0.39852(11) 0.17172(11) 0.0191(4) Uani d . . . 1 . .
H H29A 0.156335 0.412148 0.222301 0.023 Uiso calc U . R 1 . .
H H29B 0.245567 0.382163 0.166202 0.023 Uiso calc U . R 1 . .
C C30 0.1587(2) 0.47377(12) 0.12933(14) 0.0331(5) Uani d . . . 1 . .
H H30A 0.163106 0.460881 0.078889 0.05 Uiso calc U . R 1 . .
H H30B 0.227739 0.514733 0.143797 0.05 Uiso calc U . R 1 . .
H H30C 0.081854 0.494002 0.138096 0.05 Uiso calc U . R 1 . .
C C31 -0.06167(17) 0.35139(11) 0.16113(11) 0.0191(4) Uani d . . . 1 . .
H H31A -0.062342 0.375944 0.208997 0.023 Uiso calc U . R 1 . .
H H31B -0.07153 0.393527 0.12686 0.023 Uiso calc U . R 1 . .
C C32 -0.17266(17) 0.28628(12) 0.15250(11) 0.0232(4) Uani d . . . 1 . .
H H32A -0.174333 0.261412 0.10522 0.035 Uiso calc U . R 1 . .
H H32B -0.24739 0.309986 0.158636 0.035 Uiso calc U . R 1 . .
H H32C -0.167608 0.245603 0.188096 0.035 Uiso calc U . R 1 . .
C C33 0.13904(16) 0.12256(10) 0.18930(9) 0.0121(3) Uani d . . . 1 . .
C C34 0.03329(16) 0.06421(10) 0.18789(10) 0.0149(4) Uani d . . . 1 . .
C C35 0.04207(18) -0.00907(11) 0.21912(10) 0.0189(4) Uani d . . . 1 . .
H H35 -0.028717 -0.048349 0.22076 0.023 Uiso calc U . R 1 . .
C C36 0.15131(19) -0.02535(11) 0.24753(10) 0.0205(4) Uani d . . . 1 . .
H H36 0.155878 -0.075944 0.267463 0.025 Uiso calc U . R 1 . .
C C37 0.25428(18) 0.03199(11) 0.24700(10) 0.0190(4) Uani d . . . 1 . .
H H37 0.329239 0.019797 0.266366 0.023 Uiso calc U . R 1 . .
C C38 0.25126(16) 0.10746(10) 0.21877(9) 0.0145(4) Uani d . . . 1 . .
C C39 0.36828(16) 0.16751(11) 0.22382(10) 0.0164(4) Uani d . . . 1 . .
H H39 0.350776 0.219353 0.204511 0.02 Uiso calc U . R 1 . .
C C40 0.41609(18) 0.18236(12) 0.30039(11) 0.0221(4) Uani d . . . 1 . .
H H40A 0.355447 0.205085 0.328023 0.033 Uiso calc U . R 1 . .
H H40B 0.492772 0.219856 0.301455 0.033 Uiso calc U . R 1 . .
H H40C 0.430607 0.13162 0.320637 0.033 Uiso calc U . R 1 . .
C C41 0.46830(18) 0.13800(13) 0.18005(12) 0.0260(5) Uani d . . . 1 . .
H H41A 0.495935 0.092107 0.202889 0.039 Uiso calc U . R 1 . .
H H41B 0.537442 0.181201 0.176835 0.039 Uiso calc U . R 1 . .
H H41C 0.435306 0.121859 0.132515 0.039 Uiso calc U . R 1 . .
C C42 -0.08850(16) 0.07475(10) 0.15282(10) 0.0162(4) Uani d . . . 1 . .
H H42 -0.077397 0.127142 0.128499 0.019 Uiso calc U . R 1 . .
C C43 -0.18974(17) 0.07582(12) 0.20594(11) 0.0221(4) Uani d . . . 1 . .
H H43A -0.201463 0.025174 0.230861 0.033 Uiso calc U . R 1 . .
H H43B -0.266031 0.082716 0.180933 0.033 Uiso calc U . R 1 . .
H H43C -0.166611 0.12025 0.240079 0.033 Uiso calc U . R 1 . .
C C44 -0.12754(19) 0.00805(11) 0.09680(11) 0.0229(4) Uani d . . . 1 . .
H H44A -0.060767 0.005545 0.064328 0.034 Uiso calc U . R 1 . .
H H44B -0.200049 0.01943 0.070322 0.034 Uiso calc U . R 1 . .
H H44C -0.146688 -0.043351 0.120026 0.034 Uiso calc U . R 1 . .
C C45 0.63176(17) 0.58295(11) 0.20668(12) 0.0229(4) Uani d . . . 1 . .
C C46 0.6858(2) 0.53564(12) 0.14886(14) 0.0325(5) Uani d . . . 1 . .
H H46A 0.669722 0.478003 0.159473 0.039 Uiso calc U . R 1 . .
H H46B 0.643679 0.543069 0.103236 0.039 Uiso calc U . R 1 . .
C C47 0.8230(2) 0.56034(13) 0.14132(14) 0.0321(5) Uani d . . . 1 . .
H H47A 0.867291 0.547463 0.184672 0.039 Uiso calc U . R 1 . .
H H47B 0.851578 0.530697 0.100982 0.039 Uiso calc U . R 1 . .
C C48 0.84841(18) 0.64988(12) 0.12918(12) 0.0237(4) Uani d . . . 1 . .
H H48A 0.809463 0.661257 0.083588 0.028 Uiso calc U . R 1 . .
H H48B 0.937687 0.666401 0.12586 0.028 Uiso calc U . R 1 . .
C C49 0.80089(16) 0.69956(11) 0.18806(10) 0.0169(4) Uani d . . . 1 . .
C C50 0.87945(17) 0.70102(13) 0.25629(11) 0.0247(4) Uani d . . . 1 . .
H H50A 0.897015 0.646961 0.265395 0.037 Uiso calc U . R 1 . .
H H50B 0.835127 0.719788 0.295853 0.037 Uiso calc U . R 1 . .
H H50C 0.956364 0.737236 0.251171 0.037 Uiso calc U . R 1 . .
C C51 0.80748(17) 0.78590(11) 0.16370(11) 0.0212(4) Uani d . . . 1 . .
H H51A 0.889926 0.804998 0.14771 0.032 Uiso calc U . R 1 . .
H H51B 0.788733 0.820089 0.203096 0.032 Uiso calc U . R 1 . .
H H51C 0.748013 0.787842 0.124706 0.032 Uiso calc U . R 1 . .
C C52 0.49224(18) 0.56748(12) 0.19671(13) 0.0271(5) Uani d . . . 1 . .
H H52A 0.46816 0.593786 0.154074 0.041 Uiso calc U . R 1 . .
H H52B 0.454933 0.589025 0.237809 0.041 Uiso calc U . R 1 . .
H H52C 0.464426 0.509748 0.191884 0.041 Uiso calc U . R 1 . .
C C53 0.66490(19) 0.55610(14) 0.28100(14) 0.0333(6) Uani d . . . 1 . .
H H53A 0.617728 0.503578 0.289649 0.05 Uiso calc U . R 1 . .
H H53B 0.645624 0.595136 0.31634 0.05 Uiso calc U . R 1 . .
H H53C 0.75243 0.552512 0.284295 0.05 Uiso calc U . R 1 . .
C C54 0.40634(17) 0.77868(11) 0.40092(10) 0.0169(4) Uani d . . . 1 . .
C C55 0.44724(19) 0.78511(12) 0.47907(11) 0.0234(4) Uani d . . . 1 . .
H H55A 0.375859 0.767488 0.508247 0.028 Uiso calc U . R 1 . .
H H55B 0.508015 0.748648 0.487568 0.028 Uiso calc U . R 1 . .
C C56 0.5030(2) 0.86954(13) 0.50200(11) 0.0272(5) Uani d . . . 1 . .
H H56A 0.532157 0.870317 0.551924 0.033 Uiso calc U . R 1 . .
H H56B 0.440637 0.905657 0.498035 0.033 Uiso calc U . R 1 . .
C C57 0.60919(18) 0.89814(11) 0.45537(11) 0.0219(4) Uani d . . . 1 . .
H H57A 0.674993 0.865494 0.464234 0.026 Uiso calc U . R 1 . .
H H57B 0.641994 0.954341 0.468741 0.026 Uiso calc U . R 1 . .
C C58 0.57486(16) 0.89318(10) 0.37652(10) 0.0165(4) Uani d . . . 1 . .
C C59 0.69242(17) 0.90344(12) 0.33493(12) 0.0233(4) Uani d . . . 1 . .
H H59A 0.745138 0.952647 0.351113 0.035 Uiso calc U . R 1 . .
H H59B 0.672122 0.906743 0.284515 0.035 Uiso calc U . R 1 . .
H H59C 0.735322 0.857488 0.342527 0.035 Uiso calc U . R 1 . .
C C60 0.50165(18) 0.96024(11) 0.35590(11) 0.0215(4) Uani d . . . 1 . .
H H60A 0.440358 0.965376 0.391371 0.032 Uiso calc U . R 1 . .
H H60B 0.460689 0.947134 0.309697 0.032 Uiso calc U . R 1 . .
H H60C 0.557295 1.010895 0.353495 0.032 Uiso calc U . R 1 . .
C C61 0.29034(17) 0.81731(12) 0.38808(12) 0.0250(4) Uani d . . . 1 . .
H H61A 0.218565 0.780369 0.401926 0.038 Uiso calc U . R 1 . .
H H61B 0.282118 0.82899 0.337897 0.038 Uiso calc U . R 1 . .
H H61C 0.29654 0.86713 0.41626 0.038 Uiso calc U . R 1 . .
C C62 0.37565(19) 0.68990(11) 0.37945(12) 0.0242(4) Uani d . . . 1 . .
H H62A 0.450127 0.66506 0.382174 0.036 Uiso calc U . R 1 . .
H H62B 0.341632 0.68473 0.330982 0.036 Uiso calc U . R 1 . .
H H62C 0.315539 0.663121 0.411476 0.036 Uiso calc U . R 1 . .
C C63 0.26711(16) 0.75572(11) 0.11874(10) 0.0170(4) Uani d . . . 1 . .
C C64 0.16918(17) 0.80858(11) 0.10225(11) 0.0211(4) Uani d . . . 1 . .
H H64A 0.094651 0.77433 0.082999 0.025 Uiso calc U . R 1 . .
H H64B 0.147759 0.834159 0.146739 0.025 Uiso calc U . R 1 . .
C C65 0.20949(18) 0.87360(12) 0.04964(12) 0.0235(4) Uani d . . . 1 . .
H H65A 0.221044 0.848742 0.003009 0.028 Uiso calc U . R 1 . .
H H65B 0.145578 0.908386 0.044039 0.028 Uiso calc U . R 1 . .
C C66 0.32872(17) 0.92344(11) 0.07600(10) 0.0181(4) Uani d . . . 1 . .
H H66A 0.313374 0.953563 0.1194 0.022 Uiso calc U . R 1 . .
H H66B 0.357015 0.962857 0.039879 0.022 Uiso calc U . R 1 . .
C C67 0.43028(16) 0.87319(11) 0.09208(10) 0.0160(4) Uani d . . . 1 . .
C C68 0.53381(17) 0.92631(11) 0.13293(11) 0.0205(4) Uani d . . . 1 . .
H H68A 0.557409 0.975635 0.107228 0.031 Uiso calc U . R 1 . .
H H68B 0.604283 0.897771 0.137985 0.031 Uiso calc U . R 1 . .
H H68C 0.506175 0.939615 0.179808 0.031 Uiso calc U . R 1 . .
C C69 0.4826(2) 0.84357(12) 0.02381(11) 0.0252(4) Uani d . . . 1 . .
H H69A 0.415425 0.823473 -0.009707 0.038 Uiso calc U . R 1 . .
H H69B 0.529789 0.80043 0.034626 0.038 Uiso calc U . R 1 . .
H H69C 0.535988 0.887902 0.002968 0.038 Uiso calc U . R 1 . .
C C70 0.22768(17) 0.70634(11) 0.18362(11) 0.0206(4) Uani d . . . 1 . .
H H70A 0.227228 0.74229 0.224852 0.031 Uiso calc U . R 1 . .
H H70B 0.285225 0.668655 0.192668 0.031 Uiso calc U . R 1 . .
H H70C 0.145461 0.676602 0.174703 0.031 Uiso calc U . R 1 . .
C C71 0.2790(2) 0.69685(12) 0.05704(11) 0.0258(4) Uani d . . . 1 . .
H H71A 0.207802 0.654656 0.055027 0.039 Uiso calc U . R 1 . .
H H71B 0.353558 0.672838 0.064232 0.039 Uiso calc U . R 1 . .
H H71C 0.283191 0.725604 0.012612 0.039 Uiso calc U . R 1 . .
N N1 0.07547(12) 0.30119(8) 0.42011(8) 0.0104(3) Uani d . . . 1 . .
N N2 0.12726(13) 0.20024(8) 0.15989(8) 0.0111(3) Uani d . . . 1 . .
N N3 0.66888(13) 0.66947(9) 0.19423(9) 0.0157(3) Uani d . . . 1 . .
N N4 0.51224(13) 0.81089(8) 0.35857(8) 0.0130(3) Uani d . . . 1 . .
N N5 0.38078(13) 0.80939(9) 0.14090(8) 0.0132(3) Uani d . . . 1 . .
O O1 0.62491(11) 0.71315(8) 0.25147(7) 0.0177(3) Uani d . . . 1 . .
O O2 0.46822(11) 0.81128(7) 0.28649(7) 0.0154(3) Uani d . . . 1 . .
O O3 0.47474(11) 0.76055(7) 0.15369(7) 0.0158(3) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Be1 C23 . . 174.71(17) ?
O3 Be2 O1 . . 120.84(16) ?
O3 Be2 O2 . . 119.18(15) ?
O1 Be2 O2 . . 119.98(17) ?
N1 C1 C2 . . 109.11(15) ?
N1 C1 Be1 . . 123.72(15) ?
C2 C1 Be1 . . 127.10(14) ?
C1 C2 C3 . . 104.14(13) ?
C1 C2 C7 . . 107.69(14) ?
C3 C2 C7 . . 113.09(14) ?
C1 C2 C9 . . 111.09(14) ?
C3 C2 C9 . . 111.87(14) ?
C7 C2 C9 . . 108.84(14) ?
C4 C3 C2 . . 107.93(14) ?
C4 C3 H3A . . 110.1 ?
C2 C3 H3A . . 110.1 ?
C4 C3 H3B . . 110.1 ?
C2 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
C6 C4 N1 . . 111.58(14) ?
C6 C4 C5 . . 108.24(15) ?
N1 C4 C5 . . 110.83(14) ?
C6 C4 C3 . . 113.55(15) ?
N1 C4 C3 . . 100.70(13) ?
C5 C4 C3 . . 111.85(15) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C2 . . 115.26(15) ?
C8 C7 H7A . . 108.5 ?
C2 C7 H7A . . 108.5 ?
C8 C7 H7B . . 108.5 ?
C2 C7 H7B . . 108.5 ?
H7A C7 H7B . . 107.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C2 . . 115.90(14) ?
C10 C9 H9A . . 108.3 ?
C2 C9 H9A . . 108.3 ?
C10 C9 H9B . . 108.3 ?
C2 C9 H9B . . 108.3 ?
H9A C9 H9B . . 107.4 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 121.25(16) ?
C16 C11 N1 . . 120.58(15) ?
C12 C11 N1 . . 118.03(15) ?
C13 C12 C11 . . 117.84(16) ?
C13 C12 C20 . . 118.64(15) ?
C11 C12 C20 . . 123.52(15) ?
C14 C13 C12 . . 121.83(17) ?
C14 C13 H13 . . 119.1 ?
C12 C13 H13 . . 119.1 ?
C13 C14 C15 . . 119.72(17) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C14 C15 C16 . . 121.47(17) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C15 C16 C11 . . 117.88(16) ?
C15 C16 C17 . . 117.40(16) ?
C11 C16 C17 . . 124.72(16) ?
C16 C17 C19 . . 111.30(15) ?
C16 C17 C18 . . 110.84(15) ?
C19 C17 C18 . . 109.72(16) ?
C16 C17 H17 . . 108.3 ?
C19 C17 H17 . . 108.3 ?
C18 C17 H17 . . 108.3 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C12 C20 C21 . . 111.61(16) ?
C12 C20 C22 . . 111.16(15) ?
C21 C20 C22 . . 110.24(15) ?
C12 C20 H20 . . 107.9 ?
C21 C20 H20 . . 107.9 ?
C22 C20 H20 . . 107.9 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N2 C23 C24 . . 109.01(15) ?
N2 C23 Be1 . . 122.25(15) ?
C24 C23 Be1 . . 128.71(14) ?
C23 C24 C31 . . 111.75(14) ?
C23 C24 C25 . . 102.85(13) ?
C31 C24 C25 . . 112.22(15) ?
C23 C24 C29 . . 108.47(14) ?
C31 C24 C29 . . 108.09(14) ?
C25 C24 C29 . . 113.39(15) ?
C26 C25 C24 . . 107.08(14) ?
C26 C25 H25A . . 110.3 ?
C24 C25 H25A . . 110.3 ?
C26 C25 H25B . . 110.3 ?
C24 C25 H25B . . 110.3 ?
H25A C25 H25B . . 108.6 ?
C27 C26 N2 . . 111.52(14) ?
C27 C26 C28 . . 108.40(15) ?
N2 C26 C28 . . 111.15(14) ?
C27 C26 C25 . . 114.01(15) ?
N2 C26 C25 . . 99.83(13) ?
C28 C26 C25 . . 111.79(15) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C24 . . 115.63(16) ?
C30 C29 H29A . . 108.4 ?
C24 C29 H29A . . 108.4 ?
C30 C29 H29B . . 108.4 ?
C24 C29 H29B . . 108.4 ?
H29A C29 H29B . . 107.4 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C24 . . 117.14(15) ?
C32 C31 H31A . . 108.0 ?
C24 C31 H31A . . 108.0 ?
C32 C31 H31B . . 108.0 ?
C24 C31 H31B . . 108.0 ?
H31A C31 H31B . . 107.3 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C38 C33 C34 . . 121.78(16) ?
C38 C33 N2 . . 120.87(15) ?
C34 C33 N2 . . 117.34(15) ?
C35 C34 C33 . . 117.79(16) ?
C35 C34 C42 . . 117.77(16) ?
C33 C34 C42 . . 124.42(16) ?
C36 C35 C34 . . 121.28(18) ?
C36 C35 H35 . . 119.4 ?
C34 C35 H35 . . 119.4 ?
C35 C36 C37 . . 119.93(17) ?
C35 C36 H36 . . 120.0 ?
C37 C36 H36 . . 120.0 ?
C36 C37 C38 . . 121.85(17) ?
C36 C37 H37 . . 119.1 ?
C38 C37 H37 . . 119.1 ?
C37 C38 C33 . . 117.30(17) ?
C37 C38 C39 . . 117.66(16) ?
C33 C38 C39 . . 125.02(16) ?
C38 C39 C40 . . 111.74(16) ?
C38 C39 C41 . . 110.63(15) ?
C40 C39 C41 . . 108.77(15) ?
C38 C39 H39 . . 108.5 ?
C40 C39 H39 . . 108.5 ?
C41 C39 H39 . . 108.5 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C34 C42 C43 . . 112.52(16) ?
C34 C42 C44 . . 110.29(15) ?
C43 C42 C44 . . 109.61(16) ?
C34 C42 H42 . . 108.1 ?
C43 C42 H42 . . 108.1 ?
C44 C42 H42 . . 108.1 ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C42 C44 H44A . . 109.5 ?
C42 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C42 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N3 C45 C46 . . 107.94(16) ?
N3 C45 C52 . . 105.87(14) ?
C46 C45 C52 . . 107.95(18) ?
N3 C45 C53 . . 114.77(18) ?
C46 C45 C53 . . 111.82(17) ?
C52 C45 C53 . . 108.13(17) ?
C47 C46 C45 . . 113.54(19) ?
C47 C46 H46A . . 108.9 ?
C45 C46 H46A . . 108.9 ?
C47 C46 H46B . . 108.9 ?
C45 C46 H46B . . 108.9 ?
H46A C46 H46B . . 107.7 ?
C48 C47 C46 . . 108.85(16) ?
C48 C47 H47A . . 109.9 ?
C46 C47 H47A . . 109.9 ?
C48 C47 H47B . . 109.9 ?
C46 C47 H47B . . 109.9 ?
H47A C47 H47B . . 108.3 ?
C47 C48 C49 . . 112.83(17) ?
C47 C48 H48A . . 109.0 ?
C49 C48 H48A . . 109.0 ?
C47 C48 H48B . . 109.0 ?
C49 C48 H48B . . 109.0 ?
H48A C48 H48B . . 107.8 ?
N3 C49 C51 . . 105.51(14) ?
N3 C49 C48 . . 107.22(15) ?
C51 C49 C48 . . 108.40(16) ?
N3 C49 C50 . . 115.95(16) ?
C51 C49 C50 . . 107.79(16) ?
C48 C49 C50 . . 111.60(15) ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C49 C51 H51A . . 109.5 ?
C49 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C49 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C45 C52 H52A . . 109.5 ?
C45 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C45 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C45 C53 H53A . . 109.5 ?
C45 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C45 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
N4 C54 C62 . . 105.69(15) ?
N4 C54 C55 . . 108.18(15) ?
C62 C54 C55 . . 108.47(16) ?
N4 C54 C61 . . 115.17(15) ?
C62 C54 C61 . . 107.72(16) ?
C55 C54 C61 . . 111.29(16) ?
C56 C55 C54 . . 112.60(16) ?
C56 C55 H55A . . 109.1 ?
C54 C55 H55A . . 109.1 ?
C56 C55 H55B . . 109.1 ?
C54 C55 H55B . . 109.1 ?
H55A C55 H55B . . 107.8 ?
C55 C56 C57 . . 109.27(16) ?
C55 C56 H56A . . 109.8 ?
C57 C56 H56A . . 109.8 ?
C55 C56 H56B . . 109.8 ?
C57 C56 H56B . . 109.8 ?
H56A C56 H56B . . 108.3 ?
C56 C57 C58 . . 113.62(16) ?
C56 C57 H57A . . 108.8 ?
C58 C57 H57A . . 108.8 ?
C56 C57 H57B . . 108.8 ?
C58 C57 H57B . . 108.8 ?
H57A C57 H57B . . 107.7 ?
N4 C58 C57 . . 108.54(15) ?
N4 C58 C59 . . 105.61(14) ?
C57 C58 C59 . . 108.58(16) ?
N4 C58 C60 . . 114.59(14) ?
C57 C58 C60 . . 111.13(15) ?
C59 C58 C60 . . 108.11(16) ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C54 C61 H61A . . 109.5 ?
C54 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C54 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C54 C62 H62A . . 109.5 ?
C54 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C54 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
N5 C63 C64 . . 107.50(14) ?
N5 C63 C70 . . 106.02(15) ?
C64 C63 C70 . . 108.01(15) ?
N5 C63 C71 . . 115.65(16) ?
C64 C63 C71 . . 111.45(16) ?
C70 C63 C71 . . 107.86(15) ?
C65 C64 C63 . . 113.38(16) ?
C65 C64 H64A . . 108.9 ?
C63 C64 H64A . . 108.9 ?
C65 C64 H64B . . 108.9 ?
C63 C64 H64B . . 108.9 ?
H64A C64 H64B . . 107.7 ?
C66 C65 C64 . . 109.67(16) ?
C66 C65 H65A . . 109.7 ?
C64 C65 H65A . . 109.7 ?
C66 C65 H65B . . 109.7 ?
C64 C65 H65B . . 109.7 ?
H65A C65 H65B . . 108.2 ?
C65 C66 C67 . . 113.28(15) ?
C65 C66 H66A . . 108.9 ?
C67 C66 H66A . . 108.9 ?
C65 C66 H66B . . 108.9 ?
C67 C66 H66B . . 108.9 ?
H66A C66 H66B . . 107.7 ?
N5 C67 C68 . . 106.36(15) ?
N5 C67 C66 . . 107.67(14) ?
C68 C67 C66 . . 108.15(15) ?
N5 C67 C69 . . 115.30(15) ?
C68 C67 C69 . . 107.80(16) ?
C66 C67 C69 . . 111.26(16) ?
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 ?
C63 C70 H70A . . 109.5 ?
C63 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C63 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C63 C71 H71A . . 109.5 ?
C63 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C63 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C1 N1 C11 . . 119.73(15) ?
C1 N1 C4 . . 115.69(14) ?
C11 N1 C4 . . 124.56(13) ?
C23 N2 C33 . . 120.57(14) ?
C23 N2 C26 . . 114.99(14) ?
C33 N2 C26 . . 124.35(13) ?
O1 N3 C49 . . 107.58(13) ?
O1 N3 C45 . . 107.44(14) ?
C49 N3 C45 . . 118.17(14) ?
O2 N4 C54 . . 106.85(13) ?
O2 N4 C58 . . 106.87(13) ?
C54 N4 C58 . . 117.63(14) ?
O3 N5 C63 . . 107.94(12) ?
O3 N5 C67 . . 107.48(12) ?
C63 N5 C67 . . 118.05(14) ?
N3 O1 Be2 . . 114.59(14) ?
N4 O2 Be2 . . 119.06(13) ?
N5 O3 Be2 . . 115.19(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Be1 C1 . 1.691(3) ?
Be1 C23 . 1.698(3) ?
Be2 O3 . 1.534(3) ?
Be2 O1 . 1.536(2) ?
Be2 O2 . 1.536(3) ?
C1 N1 . 1.326(2) ?
C1 C2 . 1.530(2) ?
C2 C3 . 1.543(2) ?
C2 C7 . 1.546(2) ?
C2 C9 . 1.546(2) ?
C3 C4 . 1.538(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C6 . 1.522(2) ?
C4 N1 . 1.523(2) ?
C4 C5 . 1.528(2) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.530(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.522(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C16 . 1.410(2) ?
C11 C12 . 1.415(2) ?
C11 N1 . 1.460(2) ?
C12 C13 . 1.393(3) ?
C12 C20 . 1.524(2) ?
C13 C14 . 1.379(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.382(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.400(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.524(2) ?
C17 C19 . 1.530(3) ?
C17 C18 . 1.537(3) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.528(3) ?
C20 C22 . 1.537(2) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 N2 . 1.328(2) ?
C23 C24 . 1.536(2) ?
C24 C31 . 1.545(2) ?
C24 C25 . 1.546(2) ?
C24 C29 . 1.552(3) ?
C25 C26 . 1.534(2) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C27 . 1.516(2) ?
C26 N2 . 1.527(2) ?
C26 C28 . 1.531(2) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.527(3) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.525(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C38 . 1.408(2) ?
C33 C34 . 1.413(3) ?
C33 N2 . 1.460(2) ?
C34 C35 . 1.399(3) ?
C34 C42 . 1.522(2) ?
C35 C36 . 1.377(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.382(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.399(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.521(3) ?
C39 C40 . 1.533(3) ?
C39 C41 . 1.537(2) ?
C39 H39 . 1.0 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 C43 . 1.529(3) ?
C42 C44 . 1.537(3) ?
C42 H42 . 1.0 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 N3 . 1.485(2) ?
C45 C46 . 1.530(3) ?
C45 C52 . 1.533(3) ?
C45 C53 . 1.540(3) ?
C46 C47 . 1.525(3) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.521(3) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.533(3) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 N3 . 1.482(2) ?
C49 C51 . 1.532(2) ?
C49 C50 . 1.535(3) ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 N4 . 1.482(2) ?
C54 C62 . 1.532(3) ?
C54 C55 . 1.533(3) ?
C54 C61 . 1.541(2) ?
C55 C56 . 1.517(3) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C57 . 1.517(3) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 C58 . 1.529(3) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 N4 . 1.486(2) ?
C58 C59 . 1.530(3) ?
C58 C60 . 1.539(2) ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 N5 . 1.482(2) ?
C63 C64 . 1.534(2) ?
C63 C70 . 1.538(3) ?
C63 C71 . 1.540(3) ?
C64 C65 . 1.525(3) ?
C64 H64A . 0.99 ?
C64 H64B . 0.99 ?
C65 C66 . 1.521(3) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 C67 . 1.535(2) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 N5 . 1.488(2) ?
C67 C68 . 1.527(3) ?
C67 C69 . 1.537(3) ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
N3 O1 . 1.4357(19) ?
N4 O2 . 1.4376(19) ?
N5 O3 . 1.4397(17) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 5.29(18) ?
Be1 C1 C2 C3 . . . . -177.70(15) ?
N1 C1 C2 C7 . . . . -115.03(15) ?
Be1 C1 C2 C7 . . . . 62.0(2) ?
N1 C1 C2 C9 . . . . 125.87(15) ?
Be1 C1 C2 C9 . . . . -57.1(2) ?
C1 C2 C3 C4 . . . . -13.26(17) ?
C7 C2 C3 C4 . . . . 103.36(16) ?
C9 C2 C3 C4 . . . . -133.32(15) ?
C2 C3 C4 C6 . . . . 134.66(16) ?
C2 C3 C4 N1 . . . . 15.27(17) ?
C2 C3 C4 C5 . . . . -102.48(17) ?
C1 C2 C7 C8 . . . . -173.35(15) ?
C3 C2 C7 C8 . . . . 72.1(2) ?
C9 C2 C7 C8 . . . . -52.8(2) ?
C1 C2 C9 C10 . . . . -52.9(2) ?
C3 C2 C9 C10 . . . . 63.0(2) ?
C7 C2 C9 C10 . . . . -171.29(16) ?
C16 C11 C12 C13 . . . . -0.4(3) ?
N1 C11 C12 C13 . . . . -176.12(15) ?
C16 C11 C12 C20 . . . . 179.76(17) ?
N1 C11 C12 C20 . . . . 4.1(3) ?
C11 C12 C13 C14 . . . . -0.4(3) ?
C20 C12 C13 C14 . . . . 179.39(17) ?
C12 C13 C14 C15 . . . . 0.2(3) ?
C13 C14 C15 C16 . . . . 0.9(3) ?
C14 C15 C16 C11 . . . . -1.8(3) ?
C14 C15 C16 C17 . . . . 177.34(17) ?
C12 C11 C16 C15 . . . . 1.5(3) ?
N1 C11 C16 C15 . . . . 177.07(15) ?
C12 C11 C16 C17 . . . . -177.53(17) ?
N1 C11 C16 C17 . . . . -2.0(3) ?
C15 C16 C17 C19 . . . . 61.9(2) ?
C11 C16 C17 C19 . . . . -119.1(2) ?
C15 C16 C17 C18 . . . . -60.5(2) ?
C11 C16 C17 C18 . . . . 118.50(19) ?
C13 C12 C20 C21 . . . . 67.0(2) ?
C11 C12 C20 C21 . . . . -113.15(19) ?
C13 C12 C20 C22 . . . . -56.5(2) ?
C11 C12 C20 C22 . . . . 123.33(18) ?
N2 C23 C24 C31 . . . . 131.84(15) ?
Be1 C23 C24 C31 . . . . -50.3(2) ?
N2 C23 C24 C25 . . . . 11.26(18) ?
Be1 C23 C24 C25 . . . . -170.88(17) ?
N2 C23 C24 C29 . . . . -109.11(16) ?
Be1 C23 C24 C29 . . . . 68.8(2) ?
C23 C24 C25 C26 . . . . -22.69(18) ?
C31 C24 C25 C26 . . . . -142.94(15) ?
C29 C24 C25 C26 . . . . 94.23(17) ?
C24 C25 C26 C27 . . . . 143.31(16) ?
C24 C25 C26 N2 . . . . 24.32(17) ?
C24 C25 C26 C28 . . . . -93.31(18) ?
C23 C24 C29 C30 . . . . 179.60(17) ?
C31 C24 C29 C30 . . . . -59.1(2) ?
C25 C24 C29 C30 . . . . 66.0(2) ?
C23 C24 C31 C32 . . . . -53.6(2) ?
C25 C24 C31 C32 . . . . 61.4(2) ?
C29 C24 C31 C32 . . . . -172.85(16) ?
C38 C33 C34 C35 . . . . 2.1(3) ?
N2 C33 C34 C35 . . . . -176.88(15) ?
C38 C33 C34 C42 . . . . -175.98(16) ?
N2 C33 C34 C42 . . . . 5.0(3) ?
C33 C34 C35 C36 . . . . -2.9(3) ?
C42 C34 C35 C36 . . . . 175.39(18) ?
C34 C35 C36 C37 . . . . 1.5(3) ?
C35 C36 C37 C38 . . . . 0.6(3) ?
C36 C37 C38 C33 . . . . -1.3(3) ?
C36 C37 C38 C39 . . . . 177.28(17) ?
C34 C33 C38 C37 . . . . -0.1(3) ?
N2 C33 C38 C37 . . . . 178.85(15) ?
C34 C33 C38 C39 . . . . -178.57(16) ?
N2 C33 C38 C39 . . . . 0.4(3) ?
C37 C38 C39 C40 . . . . -56.7(2) ?
C33 C38 C39 C40 . . . . 121.77(19) ?
C37 C38 C39 C41 . . . . 64.7(2) ?
C33 C38 C39 C41 . . . . -116.88(19) ?
C35 C34 C42 C43 . . . . 67.1(2) ?
C33 C34 C42 C43 . . . . -114.8(2) ?
C35 C34 C42 C44 . . . . -55.7(2) ?
C33 C34 C42 C44 . . . . 122.45(19) ?
N3 C45 C46 C47 . . . . 52.3(2) ?
C52 C45 C46 C47 . . . . 166.31(19) ?
C53 C45 C46 C47 . . . . -74.9(2) ?
C45 C46 C47 C48 . . . . -55.4(3) ?
C46 C47 C48 C49 . . . . 56.8(3) ?
C47 C48 C49 N3 . . . . -55.2(2) ?
C47 C48 C49 C51 . . . . -168.67(17) ?
C47 C48 C49 C50 . . . . 72.8(2) ?
N4 C54 C55 C56 . . . . 54.7(2) ?
C62 C54 C55 C56 . . . . 168.86(16) ?
C61 C54 C55 C56 . . . . -72.8(2) ?
C54 C55 C56 C57 . . . . -56.4(2) ?
C55 C56 C57 C58 . . . . 55.2(2) ?
C56 C57 C58 N4 . . . . -51.9(2) ?
C56 C57 C58 C59 . . . . -166.27(15) ?
C56 C57 C58 C60 . . . . 75.0(2) ?
N5 C63 C64 C65 . . . . 53.3(2) ?
C70 C63 C64 C65 . . . . 167.32(16) ?
C71 C63 C64 C65 . . . . -74.4(2) ?
C63 C64 C65 C66 . . . . -54.8(2) ?
C64 C65 C66 C67 . . . . 54.6(2) ?
C65 C66 C67 N5 . . . . -53.0(2) ?
C65 C66 C67 C68 . . . . -167.58(16) ?
C65 C66 C67 C69 . . . . 74.2(2) ?
C2 C1 N1 C11 . . . . -176.22(13) ?
Be1 C1 N1 C11 . . . . 6.6(2) ?
C2 C1 N1 C4 . . . . 5.09(19) ?
Be1 C1 N1 C4 . . . . -172.04(15) ?
C16 C11 N1 C1 . . . . -87.9(2) ?
C12 C11 N1 C1 . . . . 87.8(2) ?
C16 C11 N1 C4 . . . . 90.7(2) ?
C12 C11 N1 C4 . . . . -93.64(19) ?
C6 C4 N1 C1 . . . . -133.82(16) ?
C5 C4 N1 C1 . . . . 105.47(17) ?
C3 C4 N1 C1 . . . . -13.02(18) ?
C6 C4 N1 C11 . . . . 47.6(2) ?
C5 C4 N1 C11 . . . . -73.14(19) ?
C3 C4 N1 C11 . . . . 168.36(14) ?
C24 C23 N2 C33 . . . . -171.93(14) ?
Be1 C23 N2 C33 . . . . 10.0(2) ?
C24 C23 N2 C26 . . . . 4.79(19) ?
Be1 C23 N2 C26 . . . . -173.23(15) ?
C38 C33 N2 C23 . . . . -95.9(2) ?
C34 C33 N2 C23 . . . . 83.1(2) ?
C38 C33 N2 C26 . . . . 87.7(2) ?
C34 C33 N2 C26 . . . . -93.30(19) ?
C27 C26 N2 C23 . . . . -139.42(16) ?
C28 C26 N2 C23 . . . . 99.49(17) ?
C25 C26 N2 C23 . . . . -18.61(18) ?
C27 C26 N2 C33 . . . . 37.2(2) ?
C28 C26 N2 C33 . . . . -83.92(19) ?
C25 C26 N2 C33 . . . . 157.98(15) ?
C51 C49 N3 O1 . . . . -67.25(17) ?
C48 C49 N3 O1 . . . . 177.35(14) ?
C50 C49 N3 O1 . . . . 51.94(19) ?
C51 C49 N3 C45 . . . . 171.01(16) ?
C48 C49 N3 C45 . . . . 55.6(2) ?
C50 C49 N3 C45 . . . . -69.8(2) ?
C46 C45 N3 O1 . . . . -176.07(15) ?
C52 C45 N3 O1 . . . . 68.54(19) ?
C53 C45 N3 O1 . . . . -50.64(19) ?
C46 C45 N3 C49 . . . . -54.2(2) ?
C52 C45 N3 C49 . . . . -169.64(17) ?
C53 C45 N3 C49 . . . . 71.2(2) ?
C62 C54 N4 O2 . . . . 69.45(17) ?
C55 C54 N4 O2 . . . . -174.53(13) ?
C61 C54 N4 O2 . . . . -49.32(19) ?
C62 C54 N4 C58 . . . . -170.49(15) ?
C55 C54 N4 C58 . . . . -54.47(19) ?
C61 C54 N4 C58 . . . . 70.7(2) ?
C57 C58 N4 O2 . . . . 173.06(13) ?
C59 C58 N4 O2 . . . . -70.67(16) ?
C60 C58 N4 O2 . . . . 48.20(19) ?
C57 C58 N4 C54 . . . . 53.02(19) ?
C59 C58 N4 C54 . . . . 169.29(15) ?
C60 C58 N4 C54 . . . . -71.8(2) ?
C64 C63 N5 O3 . . . . -177.65(14) ?
C70 C63 N5 O3 . . . . 67.02(17) ?
C71 C63 N5 O3 . . . . -52.44(19) ?
C64 C63 N5 C67 . . . . -55.6(2) ?
C70 C63 N5 C67 . . . . -170.96(14) ?
C71 C63 N5 C67 . . . . 69.6(2) ?
C68 C67 N5 O3 . . . . -66.44(16) ?
C66 C67 N5 O3 . . . . 177.83(13) ?
C69 C67 N5 O3 . . . . 52.97(19) ?
C68 C67 N5 C63 . . . . 171.30(14) ?
C66 C67 N5 C63 . . . . 55.57(19) ?
C69 C67 N5 C63 . . . . -69.3(2) ?
C49 N3 O1 Be2 . . . . 119.42(16) ?
C45 N3 O1 Be2 . . . . -112.37(16) ?
O3 Be2 O1 N3 . . . . 0.6(2) ?
O2 Be2 O1 N3 . . . . -179.78(14) ?
C54 N4 O2 Be2 . . . . -119.35(15) ?
C58 N4 O2 Be2 . . . . 113.91(16) ?
O3 Be2 O2 N4 . . . . 178.84(14) ?
O1 Be2 O2 N4 . . . . -0.8(2) ?
C63 N5 O3 Be2 . . . . -115.44(16) ?
C67 N5 O3 Be2 . . . . 116.23(16) ?
O1 Be2 O3 N5 . . . . -179.11(15) ?
O2 Be2 O3 N5 . . . . 1.3(2) ?
