# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CBM04
_database_code_depnum_ccdc_archive 'CCDC 2271527'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C10 H10 B Be N7'
_chemical_formula_sum            'C10 H10 B Be N7'
_chemical_formula_weight         248.07

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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8705(3)
_cell_length_b                   13.5299(4)
_cell_length_c                   14.8535(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.670(2)
_cell_angle_gamma                90
_cell_volume                     2586.36(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    17249
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      76.37

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.673
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4452
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;

_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus300K
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_radiation_probe          x-ray
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.5 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 2982 frames, detector distance = 60 mm
;

_diffrn_reflns_number            32341
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.434
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4873
_reflns_number_gt                3692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Diamond v4.6.8 (Brandenburg, 2022)'
_refine_special_details          'C/N occupational disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4873
_refine_ls_number_parameters     382
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N1 N 0.93870(9) 0.14027(8) 0.80372(8) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.99651(9) 0.22128(9) 0.82808(8) 0.0320(3) Uani 1 1 d . . . . .
N3 N 1.03520(9) 0.15303(8) 0.64726(8) 0.0264(3) Uani 1 1 d . . . . .
N4 N 1.08569(9) 0.23379(8) 0.68181(9) 0.0304(3) Uani 1 1 d . . . . .
N5 N 0.86057(9) 0.25554(8) 0.67325(8) 0.0260(3) Uani 1 1 d . . . . .
N15 N 0.92337(9) 0.32828(8) 0.70788(8) 0.0300(3) Uani 1 1 d . . . . .
N7A N 0.8440(7) 0.0466(5) 0.6458(6) 0.0210(12) Uani 0.5 1 d D . P A 1
C1A C 0.8060(8) -0.0112(7) 0.6124(8) 0.0378(18) Uani 0.5 1 d D . P A 1
C1B C 0.8380(8) 0.0335(6) 0.6347(7) 0.0169(13) Uani 0.5 1 d D . P A 2
N7B N 0.7925(6) -0.0247(5) 0.6047(5) 0.0264(12) Uani 0.5 1 d D . P A 2
C2 C 0.87715(12) 0.41610(10) 0.69622(11) 0.0357(4) Uani 1 1 d . . . . .
H2 H 0.904666 0.478134 0.714649 0.043 Uiso 1 1 calc R U . . .
C3 C 1.18137(11) 0.23851(11) 0.64710(11) 0.0336(3) Uani 1 1 d . . . . .
H3 H 1.231881 0.287767 0.660359 0.040 Uiso 1 1 calc R U . . .
C5 C 0.77628(11) 0.29978(10) 0.64024(10) 0.0297(3) Uani 1 1 d . . . . .
H5 H 0.719496 0.266804 0.611955 0.036 Uiso 1 1 calc R U . . .
C7 C 1.19426(11) 0.16003(10) 0.58899(10) 0.0332(3) Uani 1 1 d . . . . .
H7 H 1.254026 0.144382 0.554872 0.040 Uiso 1 1 calc R U . . .
C9 C 1.01670(12) 0.21767(13) 0.91648(11) 0.0406(4) Uani 1 1 d . . . . .
H9 H 1.055536 0.265241 0.949739 0.049 Uiso 1 1 calc R U . . .
C10 C 1.10082(11) 0.10892(10) 0.59128(9) 0.0284(3) Uani 1 1 d . . . . .
H10 H 1.085762 0.050775 0.557730 0.034 Uiso 1 1 calc R U . . .
C15 C 0.92418(11) 0.08752(11) 0.87852(10) 0.0330(3) Uani 1 1 d . . . . .
H15 H 0.886611 0.027187 0.881452 0.040 Uiso 1 1 calc R U . . .
C17 C 0.78320(12) 0.40156(11) 0.65312(11) 0.0372(4) Uani 1 1 d . . . . .
H17 H 0.733759 0.450353 0.635872 0.045 Uiso 1 1 calc R U . . .
C19 C 0.97212(12) 0.13388(13) 0.95146(11) 0.0419(4) Uani 1 1 d . . . . .
H19 H 0.973732 0.112341 1.012334 0.050 Uiso 1 1 calc R U . . .
B1 B 1.02649(13) 0.29557(12) 0.75253(12) 0.0334(4) Uani 1 1 d . . . . .
H1 H 1.0719(6) 0.3576(9) 0.7779(4) 0.040 Uiso 1 1 calc R U . . .
Be1 Be 0.91104(14) 0.13848(12) 0.68896(12) 0.0250(4) Uani 1 1 d D . . . .
N8 N 0.35499(8) 0.75119(8) 0.64466(8) 0.0240(2) Uani 1 1 d . . . . .
N9 N 0.41251(9) 0.83239(8) 0.66895(8) 0.0258(3) Uani 1 1 d . . . . .
N10 N 0.53616(8) 0.65709(7) 0.63092(7) 0.0240(2) Uani 1 1 d . . . . .
N11 N 0.58120(9) 0.74487(8) 0.65521(8) 0.0252(3) Uani 1 1 d . . . . .
N12 N 0.44064(8) 0.66246(8) 0.78809(8) 0.0243(2) Uani 1 1 d . . . . .
N13 N 0.49290(9) 0.74960(8) 0.80141(8) 0.0268(3) Uani 1 1 d . . . . .
N14A N 0.3524(6) 0.5397(5) 0.6467(6) 0.0198(11) Uani 0.5 1 d D . P B 1
C6A C 0.3166(7) 0.4757(6) 0.6237(7) 0.0346(16) Uani 0.5 1 d D . P B 1
C6B C 0.3459(8) 0.5257(5) 0.6354(7) 0.0169(13) Uani 0.5 1 d D . P B 2
N14B N 0.3028(6) 0.4598(4) 0.6189(5) 0.0259(12) Uani 0.5 1 d D . P B 2
C4 C 0.43384(10) 0.61872(10) 0.86826(9) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.400980 0.557032 0.879028 0.033 Uiso 1 1 calc R U . . .
C8 C 0.60479(10) 0.60904(10) 0.58097(9) 0.0267(3) Uani 1 1 d . . . . .
H8 H 0.593646 0.545880 0.554637 0.032 Uiso 1 1 calc R U . . .
C11 C 0.48192(11) 0.67673(11) 0.93367(10) 0.0316(3) Uani 1 1 d . . . . .
H11 H 0.488261 0.662996 0.996216 0.038 Uiso 1 1 calc R U . . .
C12 C 0.51854(11) 0.75861(11) 0.88850(9) 0.0306(3) Uani 1 1 d . . . . .
H12 H 0.555641 0.812213 0.914825 0.037 Uiso 1 1 calc R U . . .
C13 C 0.27310(11) 0.88697(10) 0.59609(10) 0.0331(3) Uani 1 1 d . . . . .
H13 H 0.222980 0.929063 0.568468 0.040 Uiso 1 1 calc R U . . .
C14 C 0.27110(10) 0.78428(10) 0.60113(9) 0.0278(3) Uani 1 1 d . . . . .
H14 H 0.217469 0.743627 0.576918 0.033 Uiso 1 1 calc R U . . .
C16 C 0.69515(11) 0.66441(10) 0.57278(10) 0.0306(3) Uani 1 1 d . . . . .
H16 H 0.756151 0.647108 0.541005 0.037 Uiso 1 1 calc R U . . .
C18 C 0.67714(10) 0.74996(10) 0.62077(9) 0.0288(3) Uani 1 1 d . . . . .
H18 H 0.724467 0.803302 0.628191 0.035 Uiso 1 1 calc R U . . .
C20 C 0.36331(11) 0.91424(10) 0.63975(10) 0.0309(3) Uani 1 1 d . . . . .
H20 H 0.387065 0.980135 0.647977 0.037 Uiso 1 1 calc R U . . .
B2 B 0.51751(12) 0.81369(11) 0.71736(11) 0.0266(3) Uani 1 1 d . . . . .
H2A H 0.5580(5) 0.8810(9) 0.7342(2) 0.032 Uiso 1 1 calc R U . . .
Be2 Be 0.41316(13) 0.64121(12) 0.67535(12) 0.0235(3) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C15 1.3356(18) . ?
N1 N2 1.3709(15) . ?
N1 Be1 1.737(2) . ?
N2 C9 1.3364(19) . ?
N2 B1 1.558(2) . ?
N3 C10 1.3332(17) . ?
N3 N4 1.3681(15) . ?
N3 Be1 1.732(2) . ?
N4 C3 1.3421(17) . ?
N4 B1 1.5496(19) . ?
N5 C5 1.3278(17) . ?
N5 N15 1.3698(14) . ?
N5 Be1 1.727(2) . ?
N15 C2 1.3392(17) . ?
N15 B1 1.542(2) . ?
N7A C1A 1.044(5) . ?
N7A Be1 1.640(5) . ?
C1B N7B 1.074(5) . ?
C1B Be1 1.880(6) . ?
C2 C17 1.376(2) . ?
C2 H2 0.9500 . ?
C3 C7 1.380(2) . ?
C3 H3 0.9500 . ?
C5 C17 1.3930(19) . ?
C5 H5 0.9500 . ?
C7 C10 1.3880(19) . ?
C7 H7 0.9500 . ?
C9 C19 1.375(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C15 C19 1.390(2) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
B1 H1 1.087(15) . ?
N8 C14 1.3297(17) . ?
N8 N9 1.3706(14) . ?
N8 Be2 1.7247(19) . ?
N9 C20 1.3450(16) . ?
N9 B2 1.5443(19) . ?
N10 C8 1.3299(16) . ?
N10 N11 1.3681(14) . ?
N10 Be2 1.736(2) . ?
N11 C18 1.3438(17) . ?
N11 B2 1.5521(18) . ?
N12 C4 1.3336(17) . ?
N12 N13 1.3706(14) . ?
N12 Be2 1.731(2) . ?
N13 C12 1.3368(18) . ?
N13 B2 1.5556(18) . ?
N14A C6A 1.037(5) . ?
N14A Be2 1.634(5) . ?
C6B N14B 1.077(4) . ?
C6B Be2 1.879(5) . ?
C4 C11 1.3889(19) . ?
C4 H4 0.9500 . ?
C8 C16 1.3899(19) . ?
C8 H8 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C20 1.374(2) . ?
C13 C14 1.3917(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C18 1.3805(19) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
B2 H2A 1.078(14) . ?

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
C15 N1 N2 106.76(12) . . ?
C15 N1 Be1 141.23(12) . . ?
N2 N1 Be1 111.99(11) . . ?
C9 N2 N1 109.20(13) . . ?
C9 N2 B1 133.17(13) . . ?
N1 N2 B1 117.63(12) . . ?
C10 N3 N4 106.85(11) . . ?
C10 N3 Be1 140.00(12) . . ?
N4 N3 Be1 113.14(10) . . ?
C3 N4 N3 109.14(12) . . ?
C3 N4 B1 134.06(12) . . ?
N3 N4 B1 116.74(11) . . ?
C5 N5 N15 106.90(11) . . ?
C5 N5 Be1 140.15(12) . . ?
N15 N5 Be1 112.89(11) . . ?
C2 N15 N5 109.25(12) . . ?
C2 N15 B1 133.57(13) . . ?
N5 N15 B1 117.16(11) . . ?
C1A N7A Be1 174.1(7) . . ?
N7B C1B Be1 177.0(7) . . ?
N15 C2 C17 108.66(13) . . ?
N15 C2 H2 125.7 . . ?
C17 C2 H2 125.7 . . ?
N4 C3 C7 108.74(13) . . ?
N4 C3 H3 125.6 . . ?
C7 C3 H3 125.6 . . ?
N5 C5 C17 110.14(13) . . ?
N5 C5 H5 124.9 . . ?
C17 C5 H5 124.9 . . ?
C3 C7 C10 104.93(13) . . ?
C3 C7 H7 127.5 . . ?
C10 C7 H7 127.5 . . ?
N2 C9 C19 108.91(14) . . ?
N2 C9 H9 125.5 . . ?
C19 C9 H9 125.5 . . ?
N3 C10 C7 110.34(13) . . ?
N3 C10 H10 124.8 . . ?
C7 C10 H10 124.8 . . ?
N1 C15 C19 110.00(14) . . ?
N1 C15 H15 125.0 . . ?
C19 C15 H15 125.0 . . ?
C2 C17 C5 105.05(13) . . ?
C2 C17 H17 127.5 . . ?
C5 C17 H17 127.5 . . ?
C9 C19 C15 105.12(15) . . ?
C9 C19 H19 127.4 . . ?
C15 C19 H19 127.4 . . ?
N15 B1 N4 106.91(12) . . ?
N15 B1 N2 106.01(12) . . ?
N4 B1 N2 105.55(12) . . ?
N15 B1 H1 112.6 . . ?
N4 B1 H1 112.6 . . ?
N2 B1 H1 112.6 . . ?
N7A Be1 N5 116.6(4) . . ?
N7A Be1 N3 115.5(3) . . ?
N5 Be1 N3 101.22(10) . . ?
N7A Be1 N1 119.7(3) . . ?
N5 Be1 N1 101.08(10) . . ?
N3 Be1 N1 99.78(11) . . ?
N5 Be1 C1B 116.7(4) . . ?
N3 Be1 C1B 113.0(4) . . ?
N1 Be1 C1B 121.8(4) . . ?
C14 N8 N9 106.93(11) . . ?
C14 N8 Be2 140.04(12) . . ?
N9 N8 Be2 112.99(10) . . ?
C20 N9 N8 108.92(12) . . ?
C20 N9 B2 133.72(12) . . ?
N8 N9 B2 117.28(11) . . ?
C8 N10 N11 106.82(11) . . ?
C8 N10 Be2 140.03(11) . . ?
N11 N10 Be2 113.12(10) . . ?
C18 N11 N10 109.42(11) . . ?
C18 N11 B2 133.60(12) . . ?
N10 N11 B2 116.91(10) . . ?
C4 N12 N13 106.86(11) . . ?
C4 N12 Be2 140.81(11) . . ?
N13 N12 Be2 112.14(10) . . ?
C12 N13 N12 109.47(11) . . ?
C12 N13 B2 132.49(12) . . ?
N12 N13 B2 117.90(11) . . ?
C6A N14A Be2 175.6(7) . . ?
N14B C6B Be2 174.0(7) . . ?
N12 C4 C11 109.91(12) . . ?
N12 C4 H4 125.0 . . ?
C11 C4 H4 125.0 . . ?
N10 C8 C16 110.32(12) . . ?
N10 C8 H8 124.8 . . ?
C16 C8 H8 124.8 . . ?
C12 C11 C4 105.38(13) . . ?
C12 C11 H11 127.3 . . ?
C4 C11 H11 127.3 . . ?
N13 C12 C11 108.37(13) . . ?
N13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C20 C13 C14 104.99(13) . . ?
C20 C13 H13 127.5 . . ?
C14 C13 H13 127.5 . . ?
N8 C14 C13 110.30(13) . . ?
N8 C14 H14 124.9 . . ?
C13 C14 H14 124.9 . . ?
C18 C16 C8 105.13(12) . . ?
C18 C16 H16 127.4 . . ?
C8 C16 H16 127.4 . . ?
N11 C18 C16 108.31(12) . . ?
N11 C18 H18 125.8 . . ?
C16 C18 H18 125.8 . . ?
N9 C20 C13 108.86(12) . . ?
N9 C20 H20 125.6 . . ?
C13 C20 H20 125.6 . . ?
N9 B2 N11 106.66(11) . . ?
N9 B2 N13 106.24(11) . . ?
N11 B2 N13 104.88(11) . . ?
N9 B2 H2A 112.8 . . ?
N11 B2 H2A 112.8 . . ?
N13 B2 H2A 112.8 . . ?
N14A Be2 N8 116.8(3) . . ?
N14A Be2 N12 118.9(3) . . ?
N8 Be2 N12 101.27(10) . . ?
N14A Be2 N10 116.1(3) . . ?
N8 Be2 N10 100.82(10) . . ?
N12 Be2 N10 99.80(10) . . ?
N8 Be2 C6B 115.9(3) . . ?
N12 Be2 C6B 122.1(3) . . ?
N10 Be2 C6B 113.7(3) . . ?

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
C15 N1 N2 C9 -0.02(15) . . . . ?
Be1 N1 N2 C9 -178.97(11) . . . . ?
C15 N1 N2 B1 179.13(12) . . . . ?
Be1 N1 N2 B1 0.19(16) . . . . ?
C10 N3 N4 C3 -0.10(16) . . . . ?
Be1 N3 N4 C3 179.06(12) . . . . ?
C10 N3 N4 B1 -177.53(12) . . . . ?
Be1 N3 N4 B1 1.63(17) . . . . ?
C5 N5 N15 C2 0.24(15) . . . . ?
Be1 N5 N15 C2 -177.59(11) . . . . ?
C5 N5 N15 B1 178.76(12) . . . . ?
Be1 N5 N15 B1 0.94(16) . . . . ?
N5 N15 C2 C17 -0.30(16) . . . . ?
B1 N15 C2 C17 -178.49(14) . . . . ?
N3 N4 C3 C7 0.00(17) . . . . ?
B1 N4 C3 C7 176.81(15) . . . . ?
N15 N5 C5 C17 -0.09(16) . . . . ?
Be1 N5 C5 C17 176.79(15) . . . . ?
N4 C3 C7 C10 0.10(17) . . . . ?
N1 N2 C9 C19 -0.05(16) . . . . ?
B1 N2 C9 C19 -179.03(14) . . . . ?
N4 N3 C10 C7 0.17(16) . . . . ?
Be1 N3 C10 C7 -178.63(15) . . . . ?
C3 C7 C10 N3 -0.16(17) . . . . ?
N2 N1 C15 C19 0.09(15) . . . . ?
Be1 N1 C15 C19 178.52(15) . . . . ?
N15 C2 C17 C5 0.24(17) . . . . ?
N5 C5 C17 C2 -0.09(17) . . . . ?
N2 C9 C19 C15 0.10(16) . . . . ?
N1 C15 C19 C9 -0.12(16) . . . . ?
C2 N15 B1 N4 -126.43(16) . . . . ?
N5 N15 B1 N4 55.50(15) . . . . ?
C2 N15 B1 N2 121.32(16) . . . . ?
N5 N15 B1 N2 -56.76(15) . . . . ?
C3 N4 B1 N15 126.40(16) . . . . ?
N3 N4 B1 N15 -56.98(16) . . . . ?
C3 N4 B1 N2 -121.03(17) . . . . ?
N3 N4 B1 N2 55.59(16) . . . . ?
C9 N2 B1 N15 -124.90(16) . . . . ?
N1 N2 B1 N15 56.20(15) . . . . ?
C9 N2 B1 N4 121.90(16) . . . . ?
N1 N2 B1 N4 -57.00(15) . . . . ?
C5 N5 Be1 N7A 5.9(4) . . . . ?
N15 N5 Be1 N7A -177.3(4) . . . . ?
C5 N5 Be1 N3 132.02(16) . . . . ?
N15 N5 Be1 N3 -51.23(13) . . . . ?
C5 N5 Be1 N1 -125.54(17) . . . . ?
N15 N5 Be1 N1 51.21(13) . . . . ?
C5 N5 Be1 C1B 8.9(4) . . . . ?
N15 N5 Be1 C1B -174.4(4) . . . . ?
C10 N3 Be1 N7A -4.6(4) . . . . ?
N4 N3 Be1 N7A 176.6(4) . . . . ?
C10 N3 Be1 N5 -131.45(16) . . . . ?
N4 N3 Be1 N5 49.80(14) . . . . ?
C10 N3 Be1 N1 125.08(17) . . . . ?
N4 N3 Be1 N1 -53.67(13) . . . . ?
C10 N3 Be1 C1B -5.8(4) . . . . ?
N4 N3 Be1 C1B 175.4(4) . . . . ?
C15 N1 Be1 N7A 0.7(4) . . . . ?
N2 N1 Be1 N7A 179.1(4) . . . . ?
C15 N1 Be1 N5 130.21(16) . . . . ?
N2 N1 Be1 N5 -51.41(13) . . . . ?
C15 N1 Be1 N3 -126.21(16) . . . . ?
N2 N1 Be1 N3 52.18(13) . . . . ?
C15 N1 Be1 C1B -1.1(5) . . . . ?
N2 N1 Be1 C1B 177.2(4) . . . . ?
C14 N8 N9 C20 -0.19(14) . . . . ?
Be2 N8 N9 C20 177.87(11) . . . . ?
C14 N8 N9 B2 -177.37(11) . . . . ?
Be2 N8 N9 B2 0.69(15) . . . . ?
C8 N10 N11 C18 -0.46(15) . . . . ?
Be2 N10 N11 C18 177.93(11) . . . . ?
C8 N10 N11 B2 -177.88(12) . . . . ?
Be2 N10 N11 B2 0.51(16) . . . . ?
C4 N12 N13 C12 0.54(15) . . . . ?
Be2 N12 N13 C12 -175.56(11) . . . . ?
C4 N12 N13 B2 176.66(11) . . . . ?
Be2 N12 N13 B2 0.56(15) . . . . ?
N13 N12 C4 C11 -0.31(15) . . . . ?
Be2 N12 C4 C11 173.96(15) . . . . ?
N11 N10 C8 C16 0.45(15) . . . . ?
Be2 N10 C8 C16 -177.25(15) . . . . ?
N12 C4 C11 C12 -0.02(16) . . . . ?
N12 N13 C12 C11 -0.56(15) . . . . ?
B2 N13 C12 C11 -175.90(13) . . . . ?
C4 C11 C12 N13 0.35(16) . . . . ?
N9 N8 C14 C13 0.30(15) . . . . ?
Be2 N8 C14 C13 -176.92(14) . . . . ?
C20 C13 C14 N8 -0.30(16) . . . . ?
N10 C8 C16 C18 -0.27(16) . . . . ?
N10 N11 C18 C16 0.29(16) . . . . ?
B2 N11 C18 C16 177.12(14) . . . . ?
C8 C16 C18 N11 -0.02(16) . . . . ?
N8 N9 C20 C13 0.00(15) . . . . ?
B2 N9 C20 C13 176.54(13) . . . . ?
C14 C13 C20 N9 0.17(16) . . . . ?
C20 N9 B2 N11 -120.75(15) . . . . ?
N8 N9 B2 N11 55.57(14) . . . . ?
C20 N9 B2 N13 127.76(15) . . . . ?
N8 N9 B2 N13 -55.92(14) . . . . ?
C18 N11 B2 N9 127.23(15) . . . . ?
N10 N11 B2 N9 -56.13(14) . . . . ?
C18 N11 B2 N13 -120.34(15) . . . . ?
N10 N11 B2 N13 56.30(15) . . . . ?
C12 N13 B2 N9 -129.62(15) . . . . ?
N12 N13 B2 N9 55.35(14) . . . . ?
C12 N13 B2 N11 117.65(15) . . . . ?
N12 N13 B2 N11 -57.38(15) . . . . ?
C14 N8 Be2 N14A -1.1(4) . . . . ?
N9 N8 Be2 N14A -178.2(4) . . . . ?
C14 N8 Be2 N12 -131.84(16) . . . . ?
N9 N8 Be2 N12 51.05(13) . . . . ?
C14 N8 Be2 N10 125.76(16) . . . . ?
N9 N8 Be2 N10 -51.36(13) . . . . ?
C14 N8 Be2 C6B 2.6(4) . . . . ?
N9 N8 Be2 C6B -174.5(4) . . . . ?
C4 N12 Be2 N14A 5.1(4) . . . . ?
N13 N12 Be2 N14A 179.1(4) . . . . ?
C4 N12 Be2 N8 134.53(16) . . . . ?
N13 N12 Be2 N8 -51.38(13) . . . . ?
C4 N12 Be2 N10 -122.25(16) . . . . ?
N13 N12 Be2 N10 51.84(12) . . . . ?
C4 N12 Be2 C6B 3.9(4) . . . . ?
N13 N12 Be2 C6B 178.0(4) . . . . ?
C8 N10 Be2 N14A -4.4(4) . . . . ?
N11 N10 Be2 N14A 178.0(4) . . . . ?
C8 N10 Be2 N8 -131.67(16) . . . . ?
N11 N10 Be2 N8 50.73(13) . . . . ?
C8 N10 Be2 N12 124.74(17) . . . . ?
N11 N10 Be2 N12 -52.86(13) . . . . ?
C8 N10 Be2 C6B -6.9(4) . . . . ?
N11 N10 Be2 C6B 175.5(4) . . . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.037


# start Validation Reply Form
_vrf_PLAT906_CBM04               
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.554 Check
RESPONSE: Likely due to the occupational disorder.
;
_vrf_PLAT911_CBM04               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         24 Report
RESPONSE: A few reflections could not be collected using the selected
measurement strategy and the instrument.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2271528'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H12 Be N2 S4'
_chemical_formula_sum            'C6 H12 Be N2 S4'
_chemical_formula_weight         249.43

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   8.4275(3)
_cell_length_b                   14.7872(5)
_cell_length_c                   10.3424(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.362(3)
_cell_angle_gamma                90
_cell_volume                     1258.98(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16639
_cell_measurement_theta_min      10.61
_cell_measurement_theta_max      149.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    6.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0680
_exptl_absorpt_correction_T_max  0.4499
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20425
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.303
_diffrn_reflns_theta_max         74.862
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2564
_reflns_number_gt                2130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2564
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.83134(7) 0.49614(4) 0.85287(5) 0.03213(16) Uani 1 1 d . . . . .
S2 S 1.05019(7) 0.80553(4) 0.38953(5) 0.03245(16) Uani 1 1 d . . . . .
S3 S 0.45544(6) 0.67100(3) 0.41914(5) 0.02414(14) Uani 1 1 d . . . . .
S4 S 0.64644(6) 0.48916(4) 0.31936(5) 0.02478(14) Uani 1 1 d . . . . .
N1 N 0.7337(2) 0.56594(12) 0.59891(16) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.8220(2) 0.67491(13) 0.40857(17) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.7731(2) 0.53613(14) 0.70537(19) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.9166(3) 0.72851(15) 0.39999(18) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.5105(3) 0.77034(19) 0.5204(3) 0.0390(6) Uani 1 1 d . . . . .
C4 C 0.4268(3) 0.71997(18) 0.2564(2) 0.0334(5) Uani 1 1 d . . . . .
C5 C 0.6828(4) 0.5265(2) 0.1623(2) 0.0390(6) Uani 1 1 d . . . . .
C6 C 0.8270(3) 0.4236(2) 0.3785(3) 0.0396(6) Uani 1 1 d . . . . .
Be1 Be 0.6897(3) 0.60451(19) 0.4478(3) 0.0245(5) Uani 1 1 d . . . . .
H3A H 0.524(3) 0.748(2) 0.610(3) 0.049(8) Uiso 1 1 d . . . . .
H3B H 0.619(4) 0.798(2) 0.501(3) 0.065(10) Uiso 1 1 d . . . . .
H3C H 0.434(4) 0.810(2) 0.513(3) 0.057(9) Uiso 1 1 d . . . . .
H4A H 0.356(3) 0.766(2) 0.250(3) 0.041(7) Uiso 1 1 d . . . . .
H4B H 0.388(4) 0.671(2) 0.194(3) 0.057(9) Uiso 1 1 d . . . . .
H4C H 0.532(4) 0.743(2) 0.244(3) 0.048(8) Uiso 1 1 d . . . . .
H5A H 0.594(4) 0.567(2) 0.128(3) 0.061(10) Uiso 1 1 d . . . . .
H5B H 0.690(3) 0.474(2) 0.109(3) 0.044(8) Uiso 1 1 d . . . . .
H5C H 0.779(4) 0.556(2) 0.171(3) 0.045(8) Uiso 1 1 d . . . . .
H6A H 0.821(4) 0.365(2) 0.323(3) 0.066(10) Uiso 1 1 d . . . . .
H6B H 0.917(4) 0.463(2) 0.378(3) 0.060(10) Uiso 1 1 d . . . . .
H6C H 0.828(4) 0.406(2) 0.472(3) 0.059(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.611(2) . ?
S2 C2 1.621(2) . ?
S3 C4 1.800(2) . ?
S3 C3 1.806(3) . ?
S3 Be1 2.168(3) . ?
S4 C6 1.798(2) . ?
S4 C5 1.803(2) . ?
S4 Be1 2.145(3) . ?
N1 C1 1.166(3) . ?
N1 Be1 1.630(3) . ?
N2 C2 1.141(3) . ?
N2 Be1 1.638(3) . ?

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
C4 S3 C3 100.44(13) . . ?
C4 S3 Be1 104.24(11) . . ?
C3 S3 Be1 100.14(11) . . ?
C6 S4 C5 100.19(13) . . ?
C6 S4 Be1 101.47(12) . . ?
C5 S4 Be1 105.97(12) . . ?
C1 N1 Be1 176.1(2) . . ?
C2 N2 Be1 169.8(2) . . ?
N1 C1 S1 178.76(19) . . ?
N2 C2 S2 179.1(2) . . ?
N1 Be1 N2 115.64(18) . . ?
N1 Be1 S4 106.81(15) . . ?
N2 Be1 S4 112.73(15) . . ?
N1 Be1 S3 107.64(14) . . ?
N2 Be1 S3 109.02(16) . . ?
S4 Be1 S3 104.29(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A S2 0.97(3) 2.96(3) 3.924(3) 175(2) 4_576 yes

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.066

