#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:12:47 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304862 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/53/7135345.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_7135345
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_moiety         'C36 H36 Be O2 S2'
_chemical_formula_sum            'C36 H36 Be O2 S2'
_chemical_formula_weight         573.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_audit_update_record
;
2025-10-09 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.967(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2072(8)
_cell_length_b                   10.3142(3)
_cell_length_c                   19.7310(9)
_cell_measurement_reflns_used    12704
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1940
_cell_measurement_theta_min      3.0520
_cell_volume                     3058.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     16.00  66.00   0.50    0.50    --   58.41 -95.00 -60.00  100
   2  ω     16.00  66.00   0.50    0.50    --   58.41 -95.00   0.00  100
   3  ω     20.00  87.00   0.50    0.50    --   58.41-126.00-150.00  134
   4  ω     58.00 109.00   0.50    0.50    --   58.41  15.00 -30.00  102
   5  ω   -110.00 -50.00   0.50    0.50    --  -60.06 -15.00  30.00  120
   6  ω     28.00  79.00   0.50    0.50    --   71.12 -95.00  60.00  102
   7  ω    -96.00 -28.00   0.50    3.00    --  -76.33 112.00 120.00  136
   8  ω   -127.00 -50.00   0.50    3.00    --  -76.33 -15.00-150.00  154
   9  ω   -127.00 -50.00   0.50    3.00    --  -76.33 -15.00 -60.00  154
  10  ω     34.00 100.00   0.50    3.00    --   82.37-112.00-180.00  132
  11  ω     34.00 100.00   0.50    3.00    --   82.37-112.00 120.00  132
  12  ω     40.00  90.00   0.50    3.00    --   82.37 -95.00  30.00  100
  13  ω     34.00  94.00   0.50    3.00    --   82.37-112.00-150.00  120
  14  ω     44.00  74.00   0.50    3.00    --   82.37 -95.00 120.00   60
  15  ω     57.00 123.00   0.50    3.00    --   82.37  15.00 150.00  132
  16  ω     34.00  96.00   0.50    3.00    --   82.37-112.00 -90.00  124
  17  ω     61.00 133.00   0.50    3.00    --   82.37  15.00   0.00  144
  18  ω     47.00  88.00   0.50    3.00    --   82.37-112.00  90.00   82
  19  ω     34.00  84.00   0.50    3.00    --   82.37-112.00   0.00  100
  20  ω    101.00 127.00   0.50    3.00    --   82.37  15.00-180.00   52
  21  ω     57.00 127.00   0.50    3.00    --   82.37  15.00 -90.00  140
  22  ω     37.00  92.00   0.50    3.00    --   82.37-112.00  30.00  110
  23  ω     73.00 100.00   0.50    3.00    --   82.37-112.00 -30.00   54
  24  ω     46.00  72.00   0.50    3.00    --   82.37-112.00 -30.00   52

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.729
_diffrn_reflns_theta_min         3.027
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.191
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²+1.1755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4895
_reflns_number_total             6108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc05783c2.cif
_cod_data_source_block           ToTr070b_ToTr_auto_a
_cod_depositor_comments
'Adding full bibliography for 7135342--7135346.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7135345
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1_1 Be 0.3776(2) 0.5144(3) 0.62724(18) 0.0394(7) Uani 1 1 d . . . . .
S1_1 S 0.32130(4) 0.34625(6) 0.64847(3) 0.03734(17) Uani 1 1 d . . . . .
C1_1 C 0.40168(15) 0.2295(2) 0.64658(12) 0.0318(5) Uani 1 1 d . . . . .
S2_1 S 0.51468(4) 0.51694(6) 0.67581(3) 0.03803(17) Uani 1 1 d . . . . .
C3_1 C 0.51260(14) 0.3130(2) 0.76307(12) 0.0312(5) Uani 1 1 d . . . . .
C4_1 C 0.52006(15) 0.4430(2) 0.75923(13) 0.0334(5) Uani 1 1 d . . . . .
C2_1 C 0.48507(15) 0.2260(2) 0.69811(12) 0.0308(5) Uani 1 1 d . . . . .
C1_2 C 0.52553(16) 0.5337(2) 0.81935(13) 0.0348(5) Uani 1 1 d . . . . .
C2_2 C 0.57770(17) 0.6450(2) 0.83379(14) 0.0389(5) Uani 1 1 d . . . . .
H2_2 H 0.613739 0.661704 0.806291 0.047 Uiso 1 1 calc R U . . .
C3_2 C 0.5782(2) 0.7324(2) 0.88769(15) 0.0465(6) Uani 1 1 d . . . . .
H3_2 H 0.614104 0.808082 0.896515 0.056 Uiso 1 1 calc R U . . .
C4_2 C 0.5262(2) 0.7087(3) 0.92855(15) 0.0498(7) Uani 1 1 d . . . . .
H4_2 H 0.527364 0.767110 0.966112 0.060 Uiso 1 1 calc R U . . .
C5_2 C 0.4731(2) 0.6003(3) 0.91440(16) 0.0505(7) Uani 1 1 d . . . . .
H5_2 H 0.436696 0.584891 0.941783 0.061 Uiso 1 1 calc R U . . .
C6_2 C 0.47202(19) 0.5132(2) 0.86047(15) 0.0430(6) Uani 1 1 d . . . . .
H6_2 H 0.434811 0.438819 0.851221 0.052 Uiso 1 1 calc R U . . .
C1_3 C 0.53071(15) 0.2396(2) 0.83267(12) 0.0314(5) Uani 1 1 d . . . . .
C2_3 C 0.60290(15) 0.2675(2) 0.89664(12) 0.0350(5) Uani 1 1 d . . . . .
H2_3 H 0.640592 0.338543 0.897454 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.62073(17) 0.1932(3) 0.95938(13) 0.0397(5) Uani 1 1 d . . . . .
H3_3 H 0.669264 0.214747 1.003002 0.048 Uiso 1 1 calc R U . . .
C4_3 C 0.56730(17) 0.0875(2) 0.95787(13) 0.0403(6) Uani 1 1 d . . . . .
H4_3 H 0.579582 0.035843 1.000378 0.048 Uiso 1 1 calc R U . . .
C5_3 C 0.49623(17) 0.0573(2) 0.89465(14) 0.0386(5) Uani 1 1 d . . . . .
H5_3 H 0.459723 -0.015298 0.893656 0.046 Uiso 1 1 calc R U . . .
C6_3 C 0.47808(16) 0.1327(2) 0.83269(13) 0.0365(5) Uani 1 1 d . . . . .
H6_3 H 0.428963 0.111155 0.789455 0.044 Uiso 1 1 calc R U . . .
C1_4 C 0.55332(15) 0.1268(2) 0.70052(12) 0.0339(5) Uani 1 1 d . . . . .
C2_4 C 0.63937(17) 0.1662(3) 0.71426(15) 0.0487(7) Uani 1 1 d . . . . .
H2_4 H 0.653678 0.255907 0.719777 0.058 Uiso 1 1 calc R U . . .
C3_4 C 0.70544(19) 0.0759(4) 0.72013(17) 0.0657(10) Uani 1 1 d . . . . .
H3_4 H 0.764493 0.104213 0.729614 0.079 Uiso 1 1 calc R U . . .
C4_4 C 0.6856(2) -0.0545(4) 0.71225(15) 0.0647(10) Uani 1 1 d . . . . .
H4_4 H 0.730800 -0.115890 0.715890 0.078 Uiso 1 1 calc R U . . .
C5_4 C 0.6008(2) -0.0952(3) 0.69917(15) 0.0565(8) Uani 1 1 d . . . . .
H5_4 H 0.587065 -0.185059 0.693722 0.068 Uiso 1 1 calc R U . . .
C6_4 C 0.53456(19) -0.0056(2) 0.69379(14) 0.0413(6) Uani 1 1 d . . . . .
H6_4 H 0.475980 -0.034817 0.685463 0.050 Uiso 1 1 calc R U . . .
C1_5 C 0.36738(15) 0.1371(2) 0.58437(12) 0.0342(5) Uani 1 1 d . . . . .
C2_5 C 0.41370(17) 0.1136(3) 0.53808(13) 0.0403(5) Uani 1 1 d . . . . .
H2_5 H 0.469154 0.155198 0.547293 0.048 Uiso 1 1 calc R U . . .
C3_5 C 0.3791(2) 0.0300(3) 0.47880(15) 0.0486(7) Uani 1 1 d . . . . .
H3_5 H 0.411180 0.014215 0.448002 0.058 Uiso 1 1 calc R U . . .
C4_5 C 0.29830(19) -0.0302(3) 0.46465(15) 0.0489(7) Uani 1 1 d . . . . .
H4_5 H 0.274586 -0.086660 0.423884 0.059 Uiso 1 1 calc R U . . .
C5_5 C 0.25179(18) -0.0083(3) 0.50983(15) 0.0441(6) Uani 1 1 d . . . . .
H5_5 H 0.196589 -0.050723 0.500536 0.053 Uiso 1 1 calc R U . . .
C6_5 C 0.28607(16) 0.0759(2) 0.56891(13) 0.0373(5) Uani 1 1 d . . . . .
H6_5 H 0.253279 0.091761 0.599149 0.045 Uiso 1 1 calc R U . . .
O1_6 O 0.32984(11) 0.63888(16) 0.65224(10) 0.0411(4) Uani 0.858(5) 1 d . U P A 1
C1_6 C 0.2515(3) 0.6296(4) 0.6698(3) 0.0599(9) Uani 0.858(5) 1 d . U P A 1
H1A_6 H 0.263081 0.577383 0.714519 0.072 Uiso 0.858(5) 1 calc R U P A 1
H1B_6 H 0.201414 0.590522 0.629030 0.072 Uiso 0.858(5) 1 calc R U P A 1
C2_6 C 0.2320(3) 0.7707(4) 0.6819(3) 0.0575(10) Uani 0.858(5) 1 d . U P A 1
H2A_6 H 0.198490 0.814800 0.635072 0.069 Uiso 0.858(5) 1 calc R U P A 1
H2B_6 H 0.198309 0.777477 0.714491 0.069 Uiso 0.858(5) 1 calc R U P A 1
C3_6 C 0.3245(3) 0.8257(5) 0.7175(3) 0.0536(11) Uani 0.858(5) 1 d . U P A 1
H3A_6 H 0.324225 0.921284 0.712881 0.064 Uiso 0.858(5) 1 calc R U P A 1
H3B_6 H 0.351161 0.801831 0.769821 0.064 Uiso 0.858(5) 1 calc R U P A 1
C4_6 C 0.3730(2) 0.7633(3) 0.67492(19) 0.0465(8) Uani 0.858(5) 1 d . U P A 1
H4A_6 H 0.368299 0.816617 0.631922 0.056 Uiso 0.858(5) 1 calc R U P A 1
H4B_6 H 0.436685 0.751582 0.705753 0.056 Uiso 0.858(5) 1 calc R U P A 1
O1_16 O 0.32984(11) 0.63888(16) 0.65224(10) 0.0411(4) Uani 0.142(5) 1 d . U P A
2
C1_16 C 0.2279(16) 0.653(2) 0.6260(17) 0.057(3) Uani 0.142(5) 1 d . U P A 2
H1A_16 H 0.200457 0.642780 0.572234 0.068 Uiso 0.142(5) 1 calc R U P A 2
H1B_16 H 0.203159 0.586091 0.648872 0.068 Uiso 0.142(5) 1 calc R U P A 2
C2_16 C 0.2086(18) 0.784(3) 0.6472(15) 0.051(3) Uani 0.142(5) 1 d . U P A 2
H2A_16 H 0.158929 0.780483 0.664828 0.061 Uiso 0.142(5) 1 calc R U P A 2
H2B_16 H 0.192096 0.844028 0.604971 0.061 Uiso 0.142(5) 1 calc R U P A 2
C3_16 C 0.2918(18) 0.828(3) 0.7066(17) 0.044(3) Uani 0.142(5) 1 d . U P A 2
H3A_16 H 0.280121 0.850709 0.750944 0.052 Uiso 0.142(5) 1 calc R U P A 2
H3B_16 H 0.316258 0.905574 0.690858 0.052 Uiso 0.142(5) 1 calc R U P A 2
C4_16 C 0.3560(15) 0.717(2) 0.7217(12) 0.052(2) Uani 0.142(5) 1 d . U P A 2
H4A_16 H 0.352412 0.662454 0.761891 0.063 Uiso 0.142(5) 1 calc R U P A 2
H4B_16 H 0.417652 0.749015 0.735867 0.063 Uiso 0.142(5) 1 calc R U P A 2
O1_7 O 0.35088(16) 0.5406(2) 0.53778(10) 0.0573(5) Uani 0.492(3) 1 d . U P A 1
C1_7 C 0.2724(4) 0.5821(6) 0.4904(3) 0.0483(10) Uani 0.492(3) 1 d . U P A 1
H1A_7 H 0.269103 0.677823 0.492017 0.058 Uiso 0.492(3) 1 calc R U P A 1
H1B_7 H 0.223381 0.545113 0.502680 0.058 Uiso 0.492(3) 1 calc R U P A 1
C2_7 C 0.2650(5) 0.5374(7) 0.4144(3) 0.0495(11) Uani 0.492(3) 1 d . U P A 1
H2A_7 H 0.203595 0.509323 0.384716 0.059 Uiso 0.492(3) 1 calc R U P A 1
H2B_7 H 0.282872 0.606962 0.388202 0.059 Uiso 0.492(3) 1 calc R U P A 1
C3_7 C 0.3291(4) 0.4248(7) 0.4315(3) 0.0485(12) Uani 0.492(3) 1 d . U P A 1
H3A_7 H 0.301472 0.345069 0.441475 0.058 Uiso 0.492(3) 1 calc R U P A 1
H3B_7 H 0.348992 0.408063 0.390645 0.058 Uiso 0.492(3) 1 calc R U P A 1
C4_7 C 0.4054(4) 0.4688(6) 0.4987(3) 0.0464(10) Uani 0.492(3) 1 d . U P A 1
H4A_7 H 0.445987 0.528020 0.486679 0.056 Uiso 0.492(3) 1 calc R U P A 1
H4B_7 H 0.439516 0.394826 0.527842 0.056 Uiso 0.492(3) 1 calc R U P A 1
O1_17 O 0.35088(16) 0.5406(2) 0.53778(10) 0.0573(5) Uani 0.508(3) 1 d . U P A 2
C1_17 C 0.3420(5) 0.6554(6) 0.5024(3) 0.0580(12) Uani 0.508(3) 1 d . U P A 2
H1A_17 H 0.395051 0.710231 0.526436 0.070 Uiso 0.508(3) 1 calc R U P A 2
H1B_17 H 0.288947 0.702264 0.503001 0.070 Uiso 0.508(3) 1 calc R U P A 2
C2_17 C 0.3318(4) 0.6258(5) 0.4242(3) 0.0510(11) Uani 0.508(3) 1 d . U P A 2
H2A_17 H 0.287587 0.684127 0.389383 0.061 Uiso 0.508(3) 1 calc R U P A 2
H2B_17 H 0.389360 0.635246 0.417958 0.061 Uiso 0.508(3) 1 calc R U P A 2
C3_17 C 0.3002(5) 0.4863(7) 0.4128(3) 0.0472(11) Uani 0.508(3) 1 d . U P A 2
H3A_17 H 0.234459 0.481508 0.394249 0.057 Uiso 0.508(3) 1 calc R U P A 2
H3B_17 H 0.321536 0.441435 0.378121 0.057 Uiso 0.508(3) 1 calc R U P A 2
C4_17 C 0.3406(4) 0.4287(5) 0.4875(3) 0.0442(9) Uani 0.508(3) 1 d . U P A 2
H4A_17 H 0.301054 0.361844 0.495133 0.053 Uiso 0.508(3) 1 calc R U P A 2
H4B_17 H 0.399001 0.388917 0.495220 0.053 Uiso 0.508(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 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 2 0.1171
1 -2 -1 0.1262
1 2 -2 0.1145
-1 2 1 0.1910
-6 -1 12 0.1244
6 0 -12 0.1731
-1 6 6 0.1852
5 6 0 0.1156
-5 -6 0 0.1088
7 3 3 0.1003
8 4 -8 0.0967
1 1 -12 0.1832
9 -1 1 0.0210
-6 3 -6 0.1258
3 -5 5 0.0750
-3 5 -5 0.1152
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
O1_16 Be1_1 O1_17 102.9(2) . . ?
O1_6 Be1_1 O1_7 102.9(2) . . ?
O1_16 Be1_1 S2_1 113.01(19) . . ?
O1_6 Be1_1 S2_1 113.01(19) . . ?
O1_17 Be1_1 S2_1 107.20(19) . . ?
O1_7 Be1_1 S2_1 107.20(19) . . ?
O1_16 Be1_1 S1_1 107.27(18) . . ?
O1_6 Be1_1 S1_1 107.27(18) . . ?
O1_17 Be1_1 S1_1 112.8(2) . . ?
O1_7 Be1_1 S1_1 112.8(2) . . ?
S2_1 Be1_1 S1_1 113.27(15) . . ?
C1_1 S1_1 Be1_1 100.40(12) . . ?
C2_1 C1_1 C1_5 124.2(2) . . ?
C2_1 C1_1 S1_1 122.25(17) . . ?
C1_5 C1_1 S1_1 113.52(16) . . ?
C4_1 S2_1 Be1_1 95.47(12) . . ?
C4_1 C3_1 C2_1 123.6(2) . . ?
C4_1 C3_1 C1_3 124.2(2) . . ?
C2_1 C3_1 C1_3 112.19(19) . . ?
C3_1 C4_1 C1_2 124.0(2) . . ?
C3_1 C4_1 S2_1 120.06(18) . . ?
C1_2 C4_1 S2_1 115.72(17) . . ?
C1_1 C2_1 C3_1 121.6(2) . . ?
C1_1 C2_1 C1_4 124.1(2) . . ?
C3_1 C2_1 C1_4 113.90(19) . . ?
C2_2 C1_2 C6_2 117.7(2) . . ?
C2_2 C1_2 C4_1 122.2(2) . . ?
C6_2 C1_2 C4_1 119.9(2) . . ?
C1_2 C2_2 C3_2 121.4(2) . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C4_2 C3_2 C2_2 119.9(3) . . ?
C4_2 C3_2 H3_2 120.1 . . ?
C2_2 C3_2 H3_2 120.1 . . ?
C5_2 C4_2 C3_2 119.7(2) . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C4_2 C5_2 C6_2 120.6(3) . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C1_2 120.7(2) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C1_2 C6_2 H6_2 119.6 . . ?
C2_3 C1_3 C6_3 118.0(2) . . ?
C2_3 C1_3 C3_1 122.5(2) . . ?
C6_3 C1_3 C3_1 119.3(2) . . ?
C3_3 C2_3 C1_3 121.1(2) . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C1_3 C2_3 H2_3 119.4 . . ?
C4_3 C3_3 C2_3 119.6(2) . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C5_3 C4_3 C3_3 120.1(2) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 C6_3 120.1(2) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 121.1(2) . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C1_3 C6_3 H6_3 119.5 . . ?
C2_4 C1_4 C6_4 118.4(2) . . ?
C2_4 C1_4 C2_1 119.1(2) . . ?
C6_4 C1_4 C2_1 122.3(2) . . ?
C1_4 C2_4 C3_4 120.6(3) . . ?
C1_4 C2_4 H2_4 119.7 . . ?
C3_4 C2_4 H2_4 119.7 . . ?
C4_4 C3_4 C2_4 120.3(3) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C5_4 C4_4 C3_4 119.8(3) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 120.3(3) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 120.6(3) . . ?
C5_4 C6_4 H6_4 119.7 . . ?
C1_4 C6_4 H6_4 119.7 . . ?
C6_5 C1_5 C2_5 118.3(2) . . ?
C6_5 C1_5 C1_1 120.2(2) . . ?
C2_5 C1_5 C1_1 121.5(2) . . ?
C3_5 C2_5 C1_5 120.6(2) . . ?
C3_5 C2_5 H2_5 119.7 . . ?
C1_5 C2_5 H2_5 119.7 . . ?
C4_5 C3_5 C2_5 120.2(2) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C3_5 C4_5 C5_5 120.0(2) . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C4_5 C5_5 C6_5 119.9(3) . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C1_5 C6_5 C5_5 121.1(2) . . ?
C1_5 C6_5 H6_5 119.5 . . ?
C5_5 C6_5 H6_5 119.5 . . ?
C1_6 O1_6 C4_6 110.6(2) . . ?
C1_6 O1_6 Be1_1 124.7(2) . . ?
C4_6 O1_6 Be1_1 123.3(2) . . ?
O1_6 C1_6 C2_6 103.1(3) . . ?
O1_6 C1_6 H1A_6 111.1 . . ?
C2_6 C1_6 H1A_6 111.1 . . ?
O1_6 C1_6 H1B_6 111.1 . . ?
C2_6 C1_6 H1B_6 111.1 . . ?
H1A_6 C1_6 H1B_6 109.1 . . ?
C3_6 C2_6 C1_6 101.8(3) . . ?
C3_6 C2_6 H2A_6 111.4 . . ?
C1_6 C2_6 H2A_6 111.4 . . ?
C3_6 C2_6 H2B_6 111.4 . . ?
C1_6 C2_6 H2B_6 111.4 . . ?
H2A_6 C2_6 H2B_6 109.3 . . ?
C4_6 C3_6 C2_6 102.5(3) . . ?
C4_6 C3_6 H3A_6 111.3 . . ?
C2_6 C3_6 H3A_6 111.3 . . ?
C4_6 C3_6 H3B_6 111.3 . . ?
C2_6 C3_6 H3B_6 111.3 . . ?
H3A_6 C3_6 H3B_6 109.2 . . ?
O1_6 C4_6 C3_6 105.1(3) . . ?
O1_6 C4_6 H4A_6 110.7 . . ?
C3_6 C4_6 H4A_6 110.7 . . ?
O1_6 C4_6 H4B_6 110.7 . . ?
C3_6 C4_6 H4B_6 110.7 . . ?
H4A_6 C4_6 H4B_6 108.8 . . ?
C4_16 O1_16 C1_16 99.0(12) . . ?
C4_16 O1_16 Be1_1 132.6(8) . . ?
C1_16 O1_16 Be1_1 122.1(9) . . ?
C2_16 C1_16 O1_16 107.8(18) . . ?
C2_16 C1_16 H1A_16 110.2 . . ?
O1_16 C1_16 H1A_16 110.2 . . ?
C2_16 C1_16 H1B_16 110.2 . . ?
O1_16 C1_16 H1B_16 110.2 . . ?
H1A_16 C1_16 H1B_16 108.5 . . ?
C1_16 C2_16 C3_16 106(2) . . ?
C1_16 C2_16 H2A_16 110.5 . . ?
C3_16 C2_16 H2A_16 110.5 . . ?
C1_16 C2_16 H2B_16 110.5 . . ?
C3_16 C2_16 H2B_16 110.5 . . ?
H2A_16 C2_16 H2B_16 108.7 . . ?
C2_16 C3_16 C4_16 106(2) . . ?
C2_16 C3_16 H3A_16 110.5 . . ?
C4_16 C3_16 H3A_16 110.5 . . ?
C2_16 C3_16 H3B_16 110.5 . . ?
C4_16 C3_16 H3B_16 110.5 . . ?
H3A_16 C3_16 H3B_16 108.7 . . ?
C3_16 C4_16 O1_16 106.8(19) . . ?
C3_16 C4_16 H4A_16 110.4 . . ?
O1_16 C4_16 H4A_16 110.4 . . ?
C3_16 C4_16 H4B_16 110.4 . . ?
O1_16 C4_16 H4B_16 110.4 . . ?
H4A_16 C4_16 H4B_16 108.6 . . ?
C1_7 O1_7 C4_7 111.9(3) . . ?
C1_7 O1_7 Be1_1 126.3(3) . . ?
C4_7 O1_7 Be1_1 118.3(3) . . ?
O1_7 C1_7 C2_7 107.1(5) . . ?
O1_7 C1_7 H1A_7 110.3 . . ?
C2_7 C1_7 H1A_7 110.3 . . ?
O1_7 C1_7 H1B_7 110.3 . . ?
C2_7 C1_7 H1B_7 110.3 . . ?
H1A_7 C1_7 H1B_7 108.5 . . ?
C3_7 C2_7 C1_7 102.5(5) . . ?
C3_7 C2_7 H2A_7 111.3 . . ?
C1_7 C2_7 H2A_7 111.3 . . ?
C3_7 C2_7 H2B_7 111.3 . . ?
C1_7 C2_7 H2B_7 111.3 . . ?
H2A_7 C2_7 H2B_7 109.2 . . ?
C4_7 C3_7 C2_7 103.6(5) . . ?
C4_7 C3_7 H3A_7 111.0 . . ?
C2_7 C3_7 H3A_7 111.0 . . ?
C4_7 C3_7 H3B_7 111.0 . . ?
C2_7 C3_7 H3B_7 111.0 . . ?
H3A_7 C3_7 H3B_7 109.0 . . ?
C3_7 C4_7 O1_7 98.5(4) . . ?
C3_7 C4_7 H4A_7 112.1 . . ?
O1_7 C4_7 H4A_7 112.1 . . ?
C3_7 C4_7 H4B_7 112.1 . . ?
O1_7 C4_7 H4B_7 112.1 . . ?
H4A_7 C4_7 H4B_7 109.7 . . ?
C1_17 O1_17 C4_17 111.7(3) . . ?
C1_17 O1_17 Be1_1 128.3(3) . . ?
C4_17 O1_17 Be1_1 119.8(3) . . ?
O1_17 C1_17 C2_17 107.3(5) . . ?
O1_17 C1_17 H1A_17 110.3 . . ?
C2_17 C1_17 H1A_17 110.3 . . ?
O1_17 C1_17 H1B_17 110.3 . . ?
C2_17 C1_17 H1B_17 110.3 . . ?
H1A_17 C1_17 H1B_17 108.5 . . ?
C3_17 C2_17 C1_17 104.1(5) . . ?
C3_17 C2_17 H2A_17 110.9 . . ?
C1_17 C2_17 H2A_17 110.9 . . ?
C3_17 C2_17 H2B_17 110.9 . . ?
C1_17 C2_17 H2B_17 110.9 . . ?
H2A_17 C2_17 H2B_17 109.0 . . ?
C4_17 C3_17 C2_17 103.4(5) . . ?
C4_17 C3_17 H3A_17 111.1 . . ?
C2_17 C3_17 H3A_17 111.1 . . ?
C4_17 C3_17 H3B_17 111.1 . . ?
C2_17 C3_17 H3B_17 111.1 . . ?
H3A_17 C3_17 H3B_17 109.0 . . ?
O1_17 C4_17 C3_17 104.3(4) . . ?
O1_17 C4_17 H4A_17 110.9 . . ?
C3_17 C4_17 H4A_17 110.9 . . ?
O1_17 C4_17 H4B_17 110.9 . . ?
C3_17 C4_17 H4B_17 110.9 . . ?
H4A_17 C4_17 H4B_17 108.9 . . ?
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_1 O1_16 1.666(4) . ?
Be1_1 O1_6 1.666(4) . ?
Be1_1 O1_17 1.675(4) . ?
Be1_1 O1_7 1.675(4) . ?
Be1_1 S2_1 2.065(4) . ?
Be1_1 S1_1 2.074(3) . ?
S1_1 C1_1 1.785(2) . ?
C1_1 C2_1 1.354(3) . ?
C1_1 C1_5 1.488(3) . ?
S2_1 C4_1 1.786(2) . ?
C3_1 C4_1 1.351(3) . ?
C3_1 C2_1 1.490(3) . ?
C3_1 C1_3 1.498(3) . ?
C4_1 C1_2 1.487(3) . ?
C2_1 C1_4 1.495(3) . ?
C1_2 C2_2 1.390(3) . ?
C1_2 C6_2 1.408(3) . ?
C2_2 C3_2 1.392(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.389(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.375(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.388(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.393(3) . ?
C1_3 C6_3 1.395(3) . ?
C2_3 C3_3 1.392(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.385(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.380(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.384(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.379(3) . ?
C1_4 C6_4 1.394(3) . ?
C2_4 C3_4 1.391(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.378(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.366(5) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.391(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.388(3) . ?
C1_5 C2_5 1.403(3) . ?
C2_5 C3_5 1.392(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.380(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.384(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.392(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
O1_6 C1_6 1.439(4) . ?
O1_6 C4_6 1.449(3) . ?
C1_6 C2_6 1.527(5) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.507(6) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.494(6) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_16 C4_16 1.50(2) . ?
O1_16 C1_16 1.54(2) . ?
C1_16 C2_16 1.48(3) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1B_16 0.9900 . ?
C2_16 C3_16 1.49(4) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2B_16 0.9900 . ?
C3_16 C4_16 1.50(3) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3B_16 0.9900 . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4B_16 0.9900 . ?
O1_7 C1_7 1.336(6) . ?
O1_7 C4_7 1.559(5) . ?
C1_7 C2_7 1.529(8) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.510(9) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.505(8) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_17 C1_17 1.355(6) . ?
O1_17 C4_17 1.489(6) . ?
C1_17 C2_17 1.520(7) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1B_17 0.9900 . ?
C2_17 C3_17 1.516(8) . ?
C2_17 H2A_17 0.9900 . ?
C2_17 H2B_17 0.9900 . ?
C3_17 C4_17 1.494(8) . ?
C3_17 H3A_17 0.9900 . ?
C3_17 H3B_17 0.9900 . ?
C4_17 H4A_17 0.9900 . ?
C4_17 H4B_17 0.9900 . ?
