#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:12:47 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304862 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135342.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_7135342
loop_
_publ_author_name
'Tröster, Tobias'
'Saha, Koushik'
'Roy, Dipak Kumar'
'Dewhurst, Rian D.'
'Braunschweig, Holger'
_publ_section_title
;
 Ring expansion of an antiaromatic beryllole: synthesis of novel five-,
 seven- and nine-membered beryllacycles.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5032
_journal_page_last               5036
_journal_paper_doi               10.1039/d5cc05783c
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C55 H65 Be N S2'
_chemical_formula_weight         813.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2pqh53
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2026-01-23 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.496(2)
_cell_angle_beta                 98.370(2)
_cell_angle_gamma                108.461(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9982(9)
_cell_length_b                   14.4252(12)
_cell_length_c                   15.7174(13)
_cell_measurement_reflns_used    13193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.722
_cell_measurement_theta_min      1.911
_cell_volume                     2333.1(3)
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.722
_diffrn_reflns_theta_min         1.911
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13193
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+1.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9599
_reflns_number_total             13193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05783c2.cif
_cod_data_source_block           copr080_0m_xle
_cod_depositor_comments
'Adding full bibliography for 7135342--7135346.cif.'
_cod_database_code               7135342
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68897(4) 0.43464(3) 0.36744(3) 0.01858(10) Uani 1 1 d . . . . .
S2 S 0.67646(4) 0.21588(3) 0.42063(3) 0.01678(9) Uani 1 1 d . . . . .
N1 N 0.72451(13) 0.34599(9) 0.64122(8) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.96397(19) 0.21674(17) 0.56999(14) 0.0335(5) Uani 1 1 d . . . . .
H1A H 1.057663 0.251268 0.577457 0.050 Uiso 1 1 calc R U . . .
H1B H 0.920132 0.240071 0.520400 0.050 Uiso 1 1 calc R U . . .
H1C H 0.947450 0.146155 0.560034 0.050 Uiso 1 1 calc R U . . .
C2 C 0.91166(17) 0.23669(14) 0.65173(12) 0.0248(4) Uani 1 1 d . . . . .
H2 H 0.930971 0.309070 0.661345 0.030 Uiso 1 1 calc R U . . .
C3 C 0.76509(17) 0.18782(12) 0.64106(11) 0.0192(3) Uani 1 1 d . . . . .
C4 C 0.67468(16) 0.23884(11) 0.63274(10) 0.0154(3) Uani 1 1 d . . . . .
C5 C 0.73831(15) 0.39845(11) 0.57530(10) 0.0148(3) Uani 1 1 d . . . . .
Be1 Be 0.6994(2) 0.35174(16) 0.46483(14) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.65884(15) 0.33495(11) 0.28201(10) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.73612(15) 0.36547(11) 0.20812(10) 0.0149(3) Uani 1 1 d . . . . .
C9 C 0.80731(15) 0.30521(11) 0.20021(10) 0.0150(3) Uani 1 1 d . . . . .
C10 C 0.87775(15) 0.29926(12) 0.12793(10) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.86346(17) 0.20802(13) 0.08792(11) 0.0211(3) Uani 1 1 d . . . . .
H11 H 0.811825 0.149953 0.109046 0.025 Uiso 1 1 calc R U . . .
C12 C 0.92426(19) 0.20144(15) 0.01733(12) 0.0262(4) Uani 1 1 d . . . . .
H12 H 0.912518 0.139018 -0.010041 0.031 Uiso 1 1 calc R U . . .
C13 C 1.00175(18) 0.28531(16) -0.01326(12) 0.0274(4) Uani 1 1 d . . . . .
H13 H 1.043605 0.280453 -0.061172 0.033 Uiso 1 1 calc R U . . .
C14 C 0.36175(19) 0.21473(16) 0.50516(13) 0.0331(4) Uani 1 1 d . . . . .
H14A H 0.298076 0.249511 0.495667 0.050 Uiso 1 1 calc R U . . .
H14B H 0.316506 0.143877 0.498229 0.050 Uiso 1 1 calc R U . . .
H14C H 0.421291 0.232681 0.463105 0.050 Uiso 1 1 calc R U . . .
C15 C 0.43922(17) 0.24317(14) 0.59693(12) 0.0251(4) Uani 1 1 d . . . . .
H15 H 0.485831 0.315391 0.602240 0.030 Uiso 1 1 calc R U . . .
C16 C 0.54006(16) 0.19120(12) 0.61403(10) 0.0188(3) Uani 1 1 d . . . . .
C17 C 0.49756(19) 0.08865(13) 0.60719(12) 0.0257(4) Uani 1 1 d . . . . .
H17 H 0.407038 0.054099 0.594243 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5832(2) 0.03642(13) 0.61869(12) 0.0292(4) Uani 1 1 d . . . . .
H18 H 0.551577 -0.033185 0.615297 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7152(2) 0.08562(13) 0.63517(12) 0.0264(4) Uani 1 1 d . . . . .
H19 H 0.773637 0.048963 0.642700 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9833(2) 0.20232(17) 0.72942(14) 0.0370(5) Uani 1 1 d . . . . .
H20A H 0.945025 0.209294 0.780759 0.055 Uiso 1 1 calc R U . . .
H20B H 1.075320 0.242335 0.739291 0.055 Uiso 1 1 calc R U . . .
H20C H 0.975431 0.133406 0.717800 0.055 Uiso 1 1 calc R U . . .
C21 C 0.79178(17) 0.50643(12) 0.60606(10) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.9104(2) 0.55926(14) 0.56472(12) 0.0298(4) Uani 1 1 d . . . . .
H22A H 0.946860 0.627557 0.588760 0.045 Uiso 1 1 calc R U . . .
H22B H 0.884080 0.557492 0.502223 0.045 Uiso 1 1 calc R U . . .
H22C H 0.975991 0.526533 0.576725 0.045 Uiso 1 1 calc R U . . .
C23 C 0.83012(18) 0.50606(12) 0.70461(11) 0.0200(3) Uani 1 1 d . . . . .
H23A H 0.924858 0.518996 0.720022 0.024 Uiso 1 1 calc R U . . .
H23B H 0.806749 0.557211 0.735252 0.024 Uiso 1 1 calc R U . . .
C24 C 0.75517(17) 0.40426(12) 0.72933(10) 0.0186(3) Uani 1 1 d . . . . .
C25 C 0.8342(2) 0.36433(14) 0.79802(12) 0.0285(4) Uani 1 1 d . . . . .
H25A H 0.843231 0.399251 0.854105 0.043 Uiso 1 1 calc R U . . .
H25B H 0.920538 0.373870 0.782930 0.043 Uiso 1 1 calc R U . . .
H25C H 0.789746 0.294240 0.801134 0.043 Uiso 1 1 calc R U . . .
C26 C 0.62829(19) 0.39997(14) 0.75985(12) 0.0270(4) Uani 1 1 d . . . . .
H26A H 0.647087 0.443096 0.812663 0.041 Uiso 1 1 calc R U . . .
H26B H 0.582421 0.332529 0.771561 0.041 Uiso 1 1 calc R U . . .
H26C H 0.573786 0.421526 0.714952 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6841(2) 0.55235(14) 0.58127(12) 0.0294(4) Uani 1 1 d . . . . .
H27A H 0.714820 0.621110 0.604080 0.044 Uiso 1 1 calc R U . . .
H27B H 0.606970 0.516511 0.605631 0.044 Uiso 1 1 calc R U . . .
H27C H 0.661897 0.548667 0.518307 0.044 Uiso 1 1 calc R U . . .
C28 C 0.71280(15) 0.25789(11) 0.32037(10) 0.0141(3) Uani 1 1 d . . . . .
C29 C 0.79622(15) 0.23945(11) 0.27215(10) 0.0147(3) Uani 1 1 d . . . . .
C30 C 0.71586(15) 0.44024(12) 0.14954(10) 0.0159(3) Uani 1 1 d . . . . .
C31 C 0.66646(16) 0.41505(13) 0.06208(11) 0.0205(3) Uani 1 1 d . . . . .
H31 H 0.646731 0.349391 0.039223 0.025 Uiso 1 1 calc R U . . .
C32 C 0.64593(17) 0.48547(15) 0.00818(11) 0.0256(4) Uani 1 1 d . . . . .
H32 H 0.613223 0.467580 -0.051367 0.031 Uiso 1 1 calc R U . . .
C33 C 0.67254(18) 0.58104(15) 0.04022(12) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.657469 0.628592 0.003141 0.032 Uiso 1 1 calc R U . . .
C34 C 0.72145(18) 0.60701(14) 0.12700(12) 0.0254(4) Uani 1 1 d . . . . .
H34 H 0.739924 0.672653 0.149478 0.030 Uiso 1 1 calc R U . . .
C35 C 0.74364(17) 0.53729(12) 0.18141(11) 0.0204(3) Uani 1 1 d . . . . .
H35 H 0.777941 0.555907 0.240677 0.024 Uiso 1 1 calc R U . . .
C36 C 0.95576(16) 0.38330(13) 0.09601(10) 0.0185(3) Uani 1 1 d . . . . .
H36 H 0.966430 0.446039 0.122287 0.022 Uiso 1 1 calc R U . . .
C37 C 1.01795(17) 0.37626(14) 0.02629(11) 0.0233(4) Uani 1 1 d . . . . .
H37 H 1.071595 0.433930 0.005790 0.028 Uiso 1 1 calc R U . . .
C38 C 0.88010(16) 0.17893(11) 0.29700(10) 0.0162(3) Uani 1 1 d . . . . .
C39 C 0.83218(18) 0.09098(12) 0.33540(12) 0.0220(4) Uani 1 1 d . . . . .
H39 H 0.741818 0.064653 0.337217 0.026 Uiso 1 1 calc R U . . .
C40 C 0.9149(2) 0.04180(13) 0.37080(13) 0.0281(4) Uani 1 1 d . . . . .
H40 H 0.881010 -0.017266 0.397386 0.034 Uiso 1 1 calc R U . . .
C41 C 1.04658(19) 0.07814(13) 0.36769(13) 0.0272(4) Uani 1 1 d . . . . .
H41 H 1.103420 0.045526 0.393819 0.033 Uiso 1 1 calc R U . . .
C42 C 1.09499(17) 0.16261(13) 0.32610(12) 0.0235(4) Uani 1 1 d . . . . .
H42 H 1.184701 0.186529 0.321755 0.028 Uiso 1 1 calc R U . . .
C43 C 1.01220(16) 0.21227(12) 0.29076(11) 0.0182(3) Uani 1 1 d . . . . .
H43 H 1.046000 0.269693 0.261976 0.022 Uiso 1 1 calc R U . . .
C44 C 0.51517(16) 0.29290(12) 0.24148(10) 0.0163(3) Uani 1 1 d . . . . .
C45 C 0.44279(17) 0.35475(13) 0.21735(11) 0.0209(3) Uani 1 1 d . . . . .
H45 H 0.480343 0.423334 0.231659 0.025 Uiso 1 1 calc R U . . .
C46 C 0.31658(18) 0.31728(15) 0.17268(12) 0.0256(4) Uani 1 1 d . . . . .
H46 H 0.269102 0.360432 0.156139 0.031 Uiso 1 1 calc R U . . .
C47 C 0.25963(18) 0.21723(16) 0.15213(13) 0.0300(4) Uani 1 1 d . . . . .
H47 H 0.173489 0.191613 0.121459 0.036 Uiso 1 1 calc R U . . .
C48 C 0.32961(19) 0.15526(15) 0.17679(14) 0.0337(5) Uani 1 1 d . . . . .
H48 H 0.290730 0.086563 0.163717 0.040 Uiso 1 1 calc R U . . .
C49 C 0.45661(17) 0.19254(13) 0.22061(12) 0.0248(4) Uani 1 1 d . . . . .
H49 H 0.503851 0.149048 0.236454 0.030 Uiso 1 1 calc R U . . .
C50 C 0.3448(2) 0.22071(19) 0.66304(15) 0.0415(5) Uani 1 1 d . . . . .
H50A H 0.394395 0.236292 0.721578 0.062 Uiso 1 1 calc R U . . .
H50B H 0.292782 0.151064 0.655623 0.062 Uiso 1 1 calc R U . . .
H50C H 0.287122 0.260508 0.653881 0.062 Uiso 1 1 calc R U . . .
C1_1 C 0.05657(14) 0.0220(2) -0.1210(2) 0.0552(11) Uani 0.843(3) 1 d G U P A 1
H1A_1 H -0.017684 0.044662 -0.139019 0.083 Uiso 0.843(3) 1 calc R U P A 1
H1B_1 H 0.045762 -0.010613 -0.067379 0.083 Uiso 0.843(3) 1 calc R U P A 1
H1C_1 H 0.061455 -0.024248 -0.166131 0.083 Uiso 0.843(3) 1 calc R U P A 1
C2_1 C 0.18090(15) 0.10921(15) -0.10623(14) 0.0440(7) Uani 0.843(3) 1 d G U P A
1
H2A_1 H 0.178881 0.152410 -0.056835 0.053 Uiso 0.843(3) 1 calc R U P A 1
H2B_1 H 0.184841 0.147251 -0.157871 0.053 Uiso 0.843(3) 1 calc R U P A 1
C3_1 C 0.30251(14) 0.07955(10) -0.08824(11) 0.0441(6) Uani 0.843(3) 1 d G U P A
1
H3A_1 H 0.303748 0.035624 -0.137331 0.053 Uiso 0.843(3) 1 calc R U P A 1
H3B_1 H 0.298823 0.042104 -0.036240 0.053 Uiso 0.843(3) 1 calc R U P A 1
C4_1 C 0.42777(14) 0.16620(11) -0.07436(15) 0.0517(7) Uani 0.843(3) 1 d G U P A
1
H4A_1 H 0.431461 0.203650 -0.126360 0.062 Uiso 0.843(3) 1 calc R U P A 1
H4B_1 H 0.426536 0.210130 -0.025269 0.062 Uiso 0.843(3) 1 calc R U P A 1
C5_1 C 0.54938(14) 0.13654(18) -0.05637(15) 0.0582(8) Uani 0.843(3) 1 d G U P A
1
H5A_1 H 0.625182 0.195681 -0.036514 0.070 Uiso 0.843(3) 1 calc R U P A 1
H5B_1 H 0.540724 0.091754 -0.009305 0.070 Uiso 0.843(3) 1 calc R U P A 1
C6_1 C 0.57373(18) 0.0864(2) -0.13479(19) 0.0577(9) Uani 0.843(3) 1 d G U P A 1
H6A_1 H 0.656585 0.073662 -0.121346 0.087 Uiso 0.843(3) 1 calc R U P A 1
H6B_1 H 0.577059 0.128734 -0.182720 0.087 Uiso 0.843(3) 1 calc R U P A 1
H6C_1 H 0.503308 0.024182 -0.151110 0.087 Uiso 0.843(3) 1 calc R U P A 1
C1_2 C 0.6299(10) 0.0976(13) -0.1473(11) 0.062(3) Uani 0.157(3) 1 d G U P A 2
H1A_2 H 0.595731 0.026292 -0.145132 0.093 Uiso 0.157(3) 1 calc R U P A 2
H1B_2 H 0.723287 0.120707 -0.125115 0.093 Uiso 0.157(3) 1 calc R U P A 2
H1C_2 H 0.615101 0.114413 -0.207028 0.093 Uiso 0.157(3) 1 calc R U P A 2
C2_2 C 0.5610(8) 0.1461(9) -0.0922(8) 0.0553(17) Uani 0.157(3) 1 d G U P A 2
H2A_2 H 0.581953 0.216007 -0.104207 0.066 Uiso 0.157(3) 1 calc R U P A 2
H2B_2 H 0.593998 0.143426 -0.030594 0.066 Uiso 0.157(3) 1 calc R U P A 2
C3_2 C 0.4143(8) 0.0980(6) -0.1086(6) 0.0492(14) Uani 0.157(3) 1 d G U P A 2
H3A_2 H 0.393546 0.027955 -0.097342 0.059 Uiso 0.157(3) 1 calc R U P A 2
H3B_2 H 0.381350 0.101401 -0.170098 0.059 Uiso 0.157(3) 1 calc R U P A 2
C4_2 C 0.3443(9) 0.1453(8) -0.0531(7) 0.0513(15) Uani 0.157(3) 1 d G U P A 2
H4A_2 H 0.377212 0.141894 0.008434 0.062 Uiso 0.157(3) 1 calc R U P A 2
H4B_2 H 0.365014 0.215339 -0.064322 0.062 Uiso 0.157(3) 1 calc R U P A 2
C5_2 C 0.1976(9) 0.0972(9) -0.0694(7) 0.0515(17) Uani 0.157(3) 1 d G U P A 2
H5A_2 H 0.175540 0.153547 -0.046954 0.062 Uiso 0.157(3) 1 calc R U P A 2
H5B_2 H 0.192310 0.054512 -0.020850 0.062 Uiso 0.157(3) 1 calc R U P A 2
C6_2 C 0.0578(8) 0.0397(15) -0.1231(11) 0.043(3) Uani 0.157(3) 1 d G U P A 2
H6A_2 H 0.022971 -0.024198 -0.100138 0.065 Uiso 0.157(3) 1 calc R U P A 2
H6B_2 H 0.065320 0.030021 -0.183846 0.065 Uiso 0.157(3) 1 calc R U P A 2
H6C_2 H -0.000741 0.077862 -0.118378 0.065 Uiso 0.157(3) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 Be1 95.23(8) . . ?
C28 S2 Be1 90.26(8) . . ?
C5 N1 C4 122.81(13) . . ?
C5 N1 C24 115.34(13) . . ?
C4 N1 C24 121.73(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C20 112.03(17) . . ?
C3 C2 C1 111.02(15) . . ?
C20 C2 C1 109.10(16) . . ?
C3 C2 H2 108.2 . . ?
C20 C2 H2 108.2 . . ?
C1 C2 H2 108.2 . . ?
C19 C3 C4 117.00(16) . . ?
C19 C3 C2 118.69(16) . . ?
C4 C3 C2 124.25(15) . . ?
C16 C4 C3 122.70(15) . . ?
C16 C4 N1 119.23(14) . . ?
C3 C4 N1 118.04(14) . . ?
N1 C5 C21 109.64(13) . . ?
N1 C5 Be1 125.59(14) . . ?
C21 C5 Be1 124.76(13) . . ?
C5 Be1 S1 123.31(13) . . ?
C5 Be1 S2 126.39(13) . . ?
S1 Be1 S2 110.08(10) . . ?
C28 C7 C8 102.03(12) . . ?
C28 C7 C44 112.90(13) . . ?
C8 C7 C44 107.01(12) . . ?
C28 C7 S1 108.09(10) . . ?
C8 C7 S1 114.09(11) . . ?
C44 C7 S1 112.36(11) . . ?
C9 C8 C30 128.12(15) . . ?
C9 C8 C7 108.98(14) . . ?
C30 C8 C7 122.33(14) . . ?
C8 C9 C10 125.81(15) . . ?
C8 C9 C29 109.74(14) . . ?
C10 C9 C29 124.29(14) . . ?
C11 C10 C36 118.35(15) . . ?
C11 C10 C9 119.85(15) . . ?
C36 C10 C9 121.77(15) . . ?
C12 C11 C10 120.54(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.42(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C37 C13 C12 119.71(17) . . ?
C37 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 111.11(15) . . ?
C16 C15 C50 111.68(17) . . ?
C14 C15 C50 109.52(16) . . ?
C16 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C50 C15 H15 108.1 . . ?
C17 C16 C4 116.91(16) . . ?
C17 C16 C15 118.46(16) . . ?
C4 C16 C15 124.58(15) . . ?
C18 C17 C16 121.87(17) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.72(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C3 121.70(18) . . ?
C18 C19 H19 119.1 . . ?
C3 C19 H19 119.1 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C21 C22 111.05(14) . . ?
C5 C21 C27 108.26(14) . . ?
C22 C21 C27 109.66(15) . . ?
C5 C21 C23 103.72(13) . . ?
C22 C21 C23 110.91(15) . . ?
C27 C21 C23 113.09(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 106.66(13) . . ?
C24 C23 H23A 110.4 . . ?
C21 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C21 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C26 C24 C25 108.29(15) . . ?
C26 C24 C23 113.17(15) . . ?
C25 C24 C23 113.45(15) . . ?
C26 C24 N1 109.17(13) . . ?
C25 C24 N1 112.64(14) . . ?
C23 C24 N1 99.95(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C7 110.62(14) . . ?
C29 C28 S2 129.47(13) . . ?
C7 C28 S2 119.53(11) . . ?
C28 C29 C38 125.00(15) . . ?
C28 C29 C9 108.11(14) . . ?
C38 C29 C9 125.89(14) . . ?
C31 C30 C35 118.54(15) . . ?
C31 C30 C8 120.99(15) . . ?
C35 C30 C8 120.46(14) . . ?
C32 C31 C30 120.41(17) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 120.76(17) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.41(17) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.32(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 120.55(16) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C37 C36 C10 120.88(16) . . ?
C37 C36 H36 119.6 . . ?
C10 C36 H36 119.6 . . ?
C13 C37 C36 120.08(17) . . ?
C13 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C43 C38 C39 117.95(15) . . ?
C43 C38 C29 121.06(15) . . ?
C39 C38 C29 120.70(15) . . ?
C40 C39 C38 120.84(17) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 120.49(17) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.53(17) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 120.06(17) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 120.98(16) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C49 C44 C45 118.12(16) . . ?
C49 C44 C7 120.75(15) . . ?
C45 C44 C7 120.88(15) . . ?
C46 C45 C44 120.90(17) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C47 C46 C45 120.35(17) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 119.24(17) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.63(18) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 120.75(17) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
C15 C50 H50A 109.5 . . ?
C15 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C15 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 112.9 . . ?
C1_1 C2_1 H2A_1 109.0 . . ?
C3_1 C2_1 H2A_1 109.0 . . ?
C1_1 C2_1 H2B_1 109.0 . . ?
C3_1 C2_1 H2B_1 109.0 . . ?
H2A_1 C2_1 H2B_1 107.8 . . ?
C2_1 C3_1 C4_1 113.5 . . ?
C2_1 C3_1 H3A_1 108.9 . . ?
C4_1 C3_1 H3A_1 108.9 . . ?
C2_1 C3_1 H3B_1 108.9 . . ?
C4_1 C3_1 H3B_1 108.9 . . ?
H3A_1 C3_1 H3B_1 107.7 . . ?
C5_1 C4_1 C3_1 113.5 . . ?
C5_1 C4_1 H4A_1 108.9 . . ?
C3_1 C4_1 H4A_1 108.9 . . ?
C5_1 C4_1 H4B_1 108.9 . . ?
C3_1 C4_1 H4B_1 108.9 . . ?
H4A_1 C4_1 H4B_1 107.7 . . ?
C6_1 C5_1 C4_1 112.6 . . ?
C6_1 C5_1 H5A_1 109.1 . . ?
C4_1 C5_1 H5A_1 109.1 . . ?
C6_1 C5_1 H5B_1 109.1 . . ?
C4_1 C5_1 H5B_1 109.1 . . ?
H5A_1 C5_1 H5B_1 107.8 . . ?
C5_1 C6_1 H6A_1 109.5 . . ?
C5_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C5_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C1_2 C2_2 C3_2 112.9 . . ?
C1_2 C2_2 H2A_2 109.0 . . ?
C3_2 C2_2 H2A_2 109.0 . . ?
C1_2 C2_2 H2B_2 109.0 . . ?
C3_2 C2_2 H2B_2 109.0 . . ?
H2A_2 C2_2 H2B_2 107.8 . . ?
C2_2 C3_2 C4_2 113.5 . . ?
C2_2 C3_2 H3A_2 108.9 . . ?
C4_2 C3_2 H3A_2 108.9 . . ?
C2_2 C3_2 H3B_2 108.9 . . ?
C4_2 C3_2 H3B_2 108.9 . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
C5_2 C4_2 C3_2 113.5 . . ?
C5_2 C4_2 H4A_2 108.9 . . ?
C3_2 C4_2 H4A_2 108.9 . . ?
C5_2 C4_2 H4B_2 108.9 . . ?
C3_2 C4_2 H4B_2 108.9 . . ?
H4A_2 C4_2 H4B_2 107.7 . . ?
C4_2 C5_2 C6_2 157.2 . . ?
C4_2 C5_2 H5A_2 97.0 . . ?
C6_2 C5_2 H5A_2 97.0 . . ?
C4_2 C5_2 H5B_2 97.0 . . ?
C6_2 C5_2 H5B_2 97.0 . . ?
H5A_2 C5_2 H5B_2 103.5 . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
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
S1 C7 1.8570(15) . ?
S1 Be1 1.979(2) . ?
S2 C28 1.7578(16) . ?
S2 Be1 1.988(2) . ?
N1 C5 1.297(2) . ?
N1 C4 1.4625(19) . ?
N1 C24 1.537(2) . ?
C1 C2 1.538(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.523(2) . ?
C2 C20 1.535(3) . ?
C2 H2 1.0000 . ?
C3 C19 1.396(2) . ?
C3 C4 1.406(2) . ?
C4 C16 1.403(2) . ?
C5 C21 1.518(2) . ?
C5 Be1 1.787(3) . ?
C7 C28 1.517(2) . ?
C7 C8 1.530(2) . ?
C7 C44 1.533(2) . ?
C8 C9 1.356(2) . ?
C8 C30 1.485(2) . ?
C9 C10 1.480(2) . ?
C9 C29 1.489(2) . ?
C10 C11 1.396(2) . ?
C10 C36 1.399(2) . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C37 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.538(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(3) . ?
C15 C50 1.544(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.399(2) . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.532(3) . ?
C21 C27 1.539(3) . ?
C21 C23 1.546(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.531(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C26 1.524(3) . ?
C24 C25 1.527(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 C29 1.354(2) . ?
C29 C38 1.479(2) . ?
C30 C31 1.396(2) . ?
C30 C35 1.397(2) . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.398(2) . ?
C38 C39 1.400(2) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.393(2) . ?
C44 C45 1.398(2) . ?
C45 C46 1.390(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C1_1 C2_1 1.5195 . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.5201 . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.5217 . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.5201 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 C6_1 1.5122 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C1_2 C2_2 1.5196 . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.5201 . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.5217 . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.5201 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.5940 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 C2 C3 C19 -54.7(2) . . . . ?
C1 C2 C3 C19 67.6(2) . . . . ?
C20 C2 C3 C4 128.32(18) . . . . ?
C1 C2 C3 C4 -109.43(19) . . . . ?
C19 C3 C4 C16 -3.9(2) . . . . ?
C2 C3 C4 C16 173.16(16) . . . . ?
C19 C3 C4 N1 178.22(15) . . . . ?
C2 C3 C4 N1 -4.7(2) . . . . ?
C5 N1 C4 C16 -81.4(2) . . . . ?
C24 N1 C4 C16 94.25(18) . . . . ?
C5 N1 C4 C3 96.58(19) . . . . ?
C24 N1 C4 C3 -87.78(19) . . . . ?
C4 N1 C5 C21 179.96(14) . . . . ?
C24 N1 C5 C21 4.06(19) . . . . ?
C4 N1 C5 Be1 0.5(2) . . . . ?
C24 N1 C5 Be1 -175.44(14) . . . . ?
N1 C5 Be1 S1 167.22(14) . . . . ?
C21 C5 Be1 S1 -12.2(2) . . . . ?
N1 C5 Be1 S2 -18.7(3) . . . . ?
C21 C5 Be1 S2 161.91(14) . . . . ?
Be1 S1 C7 C28 -24.22(12) . . . . ?
Be1 S1 C7 C8 -136.94(12) . . . . ?
Be1 S1 C7 C44 101.03(12) . . . . ?
C28 C7 C8 C9 7.23(16) . . . . ?
C44 C7 C8 C9 -111.54(14) . . . . ?
S1 C7 C8 C9 123.53(12) . . . . ?
C28 C7 C8 C30 179.19(14) . . . . ?
C44 C7 C8 C30 60.42(18) . . . . ?
S1 C7 C8 C30 -64.51(17) . . . . ?
C30 C8 C9 C10 -2.2(3) . . . . ?
C7 C8 C9 C10 169.11(14) . . . . ?
C30 C8 C9 C29 -177.87(15) . . . . ?
C7 C8 C9 C29 -6.51(17) . . . . ?
C8 C9 C10 C11 -131.45(18) . . . . ?
C29 C9 C10 C11 43.6(2) . . . . ?
C8 C9 C10 C36 46.3(2) . . . . ?
C29 C9 C10 C36 -138.68(16) . . . . ?
C36 C10 C11 C12 -0.8(2) . . . . ?
C9 C10 C11 C12 177.02(16) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 C37 -0.5(3) . . . . ?
C3 C4 C16 C17 2.6(2) . . . . ?
N1 C4 C16 C17 -179.58(14) . . . . ?
C3 C4 C16 C15 -174.56(16) . . . . ?
N1 C4 C16 C15 3.3(2) . . . . ?
C14 C15 C16 C17 -59.3(2) . . . . ?
C50 C15 C16 C17 63.3(2) . . . . ?
C14 C15 C16 C4 117.78(19) . . . . ?
C50 C15 C16 C4 -119.61(19) . . . . ?
C4 C16 C17 C18 0.4(3) . . . . ?
C15 C16 C17 C18 177.67(17) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
C17 C18 C19 C3 0.4(3) . . . . ?
C4 C3 C19 C18 2.4(3) . . . . ?
C2 C3 C19 C18 -174.84(17) . . . . ?
N1 C5 C21 C22 129.17(16) . . . . ?
Be1 C5 C21 C22 -51.3(2) . . . . ?
N1 C5 C21 C27 -110.39(16) . . . . ?
Be1 C5 C21 C27 69.11(19) . . . . ?
N1 C5 C21 C23 9.98(18) . . . . ?
Be1 C5 C21 C23 -170.52(15) . . . . ?
C5 C21 C23 C24 -19.79(17) . . . . ?
C22 C21 C23 C24 -139.07(15) . . . . ?
C27 C21 C23 C24 97.25(17) . . . . ?
C21 C23 C24 C26 -95.05(16) . . . . ?
C21 C23 C24 C25 141.05(15) . . . . ?
C21 C23 C24 N1 20.91(17) . . . . ?
C5 N1 C24 C26 102.76(17) . . . . ?
C4 N1 C24 C26 -73.19(18) . . . . ?
C5 N1 C24 C25 -136.91(16) . . . . ?
C4 N1 C24 C25 47.1(2) . . . . ?
C5 N1 C24 C23 -16.19(18) . . . . ?
C4 N1 C24 C23 167.86(14) . . . . ?
C8 C7 C28 C29 -5.47(16) . . . . ?
C44 C7 C28 C29 109.04(15) . . . . ?
S1 C7 C28 C29 -126.04(12) . . . . ?
C8 C7 C28 S2 168.14(10) . . . . ?
C44 C7 C28 S2 -77.36(15) . . . . ?
S1 C7 C28 S2 47.57(14) . . . . ?
Be1 S2 C28 C29 131.55(16) . . . . ?
Be1 S2 C28 C7 -40.69(13) . . . . ?
C7 C28 C29 C38 171.07(14) . . . . ?
S2 C28 C29 C38 -1.7(2) . . . . ?
C7 C28 C29 C9 1.95(17) . . . . ?
S2 C28 C29 C9 -170.84(12) . . . . ?
C8 C9 C29 C28 2.96(18) . . . . ?
C10 C9 C29 C28 -172.74(14) . . . . ?
C8 C9 C29 C38 -166.03(14) . . . . ?
C10 C9 C29 C38 18.3(2) . . . . ?
C9 C8 C30 C31 55.8(2) . . . . ?
C7 C8 C30 C31 -114.55(17) . . . . ?
C9 C8 C30 C35 -125.50(18) . . . . ?
C7 C8 C30 C35 64.2(2) . . . . ?
C35 C30 C31 C32 0.2(2) . . . . ?
C8 C30 C31 C32 178.93(16) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C30 -0.6(3) . . . . ?
C31 C30 C35 C34 0.5(3) . . . . ?
C8 C30 C35 C34 -178.28(16) . . . . ?
C11 C10 C36 C37 -0.2(2) . . . . ?
C9 C10 C36 C37 -177.99(15) . . . . ?
C12 C13 C37 C36 -0.5(3) . . . . ?
C10 C36 C37 C13 0.9(3) . . . . ?
C28 C29 C38 C43 -131.75(17) . . . . ?
C9 C29 C38 C43 35.4(2) . . . . ?
C28 C29 C38 C39 41.9(2) . . . . ?
C9 C29 C38 C39 -150.90(16) . . . . ?
C43 C38 C39 C40 3.9(2) . . . . ?
C29 C38 C39 C40 -169.97(16) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C39 C40 C41 C42 -2.3(3) . . . . ?
C40 C41 C42 C43 2.5(3) . . . . ?
C41 C42 C43 C38 0.5(3) . . . . ?
C39 C38 C43 C42 -3.7(2) . . . . ?
C29 C38 C43 C42 170.15(15) . . . . ?
C28 C7 C44 C49 -17.7(2) . . . . ?
C8 C7 C44 C49 93.72(18) . . . . ?
S1 C7 C44 C49 -140.31(14) . . . . ?
C28 C7 C44 C45 168.13(14) . . . . ?
C8 C7 C44 C45 -80.41(17) . . . . ?
S1 C7 C44 C45 45.56(18) . . . . ?
C49 C44 C45 C46 -0.9(2) . . . . ?
C7 C44 C45 C46 173.37(15) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C44 0.8(3) . . . . ?
C45 C44 C49 C48 0.1(3) . . . . ?
C7 C44 C49 C48 -174.17(17) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.3 . . . . ?
C2_1 C3_1 C4_1 C5_1 180.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 70.1 . . . . ?
C1_2 C2_2 C3_2 C4_2 179.3 . . . . ?
C2_2 C3_2 C4_2 C5_2 180.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 -30.4 . . . . ?
