# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2075852'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-04-07 deposited with the CCDC.	2021-04-27 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         'C2 H8 Be1 F2 N2'
_chemical_formula_sum            'C H4 Be0.50 F N'
_chemical_formula_weight         53.56

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   8.7146(4)
_cell_length_b                   6.1071(3)
_cell_length_c                   8.9467(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.483(4)
_cell_angle_gamma                90
_cell_volume                     475.27(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3381
_cell_measurement_theta_min      9.91
_cell_measurement_theta_max      156.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.299
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1124
_exptl_absorpt_correction_T_max  0.9255
_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       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            2315
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         8.872
_diffrn_reflns_theta_max         78.274
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             504
_reflns_number_gt                477
_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)+(0.0426P)²+0.4818P] 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         504
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
F1 F 0.36790(8) 0.44527(12) 0.17839(8) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.42881(11) 0.75081(17) 0.38771(11) 0.0133(3) Uani 1 1 d . . . . .
C1 C 0.53740(14) 0.9208(2) 0.44797(14) 0.0168(3) Uani 1 1 d . . . . .
Be1 Be 0.500000 0.5775(4) 0.250000 0.0138(5) Uani 1 2 d S T P . .
H1 H 0.403(2) 0.667(3) 0.467(2) 0.028(4) Uiso 1 1 d . . . . .
H2 H 0.342(2) 0.817(3) 0.3519(18) 0.021(4) Uiso 1 1 d . . . . .
H3 H 0.579(2) 1.006(3) 0.360(2) 0.031(5) Uiso 1 1 d . . . . .
H4 H 0.626(2) 0.847(3) 0.499(2) 0.026(4) 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
F1 Be1 1.5159(13) . ?
N1 C1 1.4839(15) . ?
N1 Be1 1.7652(17) . ?
C1 C1 1.517(2) 5_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Be1 115.45(9) . . ?
N1 C1 C1 112.39(13) . 5_676 ?
F1 Be1 F1 115.63(15) 2_655 . ?
F1 Be1 N1 108.33(4) 2_655 . ?
F1 Be1 N1 108.92(4) . . ?
F1 Be1 N1 108.93(4) 2_655 2_655 ?
F1 Be1 N1 108.33(4) . 2_655 ?
N1 Be1 N1 106.31(13) . 2_655 ?

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
N1 H2 F1 0.897(18) 1.996(18) 2.8741(13) 165.9(15) 4 yes
N1 H1 F1 0.916(19) 2.050(19) 2.9405(12) 163.6(17) 6_566 yes

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2075853'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-04-07 deposited with the CCDC.	2021-04-27 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         '4(C4 H16 Be N4), 7(C N S), Cl'
_chemical_formula_sum            'C23 H64 Be4 Cl N23 S7'
_chemical_formula_weight         958.88

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'
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'
Cl Cl 0.3639 0.7018 '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'

_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                   13.9529(2)
_cell_length_b                   14.0186(3)
_cell_length_c                   48.6062(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.1850(10)
_cell_angle_gamma                90
_cell_volume                     9507.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    62807
_cell_measurement_theta_min      7.28
_cell_measurement_theta_max      157.62

_exptl_crystal_description       column
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             4064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.970
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000
_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 5.81
_diffrn_reflns_number            89378
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         2.727
_diffrn_reflns_theta_max         78.499
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             19416
_reflns_number_gt                15177
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+16.5335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19416
_refine_ls_number_parameters     1130
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.99981(5) 0.77648(6) 0.54261(2) 0.02789(17) Uani 1 1 d . . . . .
Cl2 Cl -0.00203(5) 0.70892(6) 0.29170(2) 0.02774(17) Uani 1 1 d . . . . .
S11 S 0.74294(6) 0.40926(6) 0.01549(2) 0.02672(17) Uani 1 1 d . . . . .
S7 S 1.00179(6) 0.90408(7) 0.12623(2) 0.03178(19) Uani 1 1 d . . . . .
S10 S 0.56129(6) 1.10215(7) 0.12087(2) 0.0331(2) Uani 1 1 d . . . . .
S8 S 1.20477(7) 1.08648(8) 0.23812(2) 0.0418(2) Uani 1 1 d . . . . .
S4 S 0.45193(7) 0.81913(7) 0.29183(2) 0.0380(2) Uani 1 1 d . . . . .
S3 S 0.49737(6) 0.90747(7) 0.37320(2) 0.03165(19) Uani 1 1 d . . . . .
S2 S 0.75818(6) 0.81214(6) 0.40252(2) 0.02806(18) Uani 1 1 d . . . . .
S1 S 0.74882(6) 0.39629(7) 0.51831(2) 0.03047(18) Uani 1 1 d . . . . .
S9 S 0.46353(6) 0.67320(6) 0.53960(2) 0.02937(18) Uani 1 1 d . . . . .
S6 S 0.79435(8) 0.40355(8) 0.24556(2) 0.0412(2) Uani 1 1 d . . . . .
N1 N 0.7199(2) 0.83592(19) 0.60675(5) 0.0248(6) Uani 1 1 d . . . . .
H1A H 0.666693 0.816700 0.615982 0.030 Uiso 1 1 calc R U . . .
H1B H 0.767661 0.847040 0.619142 0.030 Uiso 1 1 calc R U . . .
N34 N 0.75327(18) 0.66579(18) 0.44052(6) 0.0221(5) Uani 1 1 d . . . . .
N2 N 0.7663(2) 0.82304(19) 0.55499(5) 0.0242(6) Uani 1 1 d . . . . .
H2A H 0.821707 0.810222 0.545881 0.029 Uiso 1 1 calc R U . . .
H2B H 0.716127 0.814980 0.543207 0.029 Uiso 1 1 calc R U . . .
N35 N 0.4987(2) 0.7071(2) 0.37310(6) 0.0341(7) Uani 1 1 d . . . . .
N39 N 1.0017(2) 0.7033(2) 0.12537(6) 0.0355(7) Uani 1 1 d . . . . .
N43 N 0.7716(2) 0.6068(2) 0.02244(6) 0.0346(7) Uani 1 1 d . . . . .
N33 N 0.7274(2) 0.5959(2) 0.51857(6) 0.0349(7) Uani 1 1 d . . . . .
N36 N 0.5609(2) 0.6571(2) 0.28240(7) 0.0355(7) Uani 1 1 d . . . . .
N41 N 0.5568(2) 0.8496(2) 0.54086(8) 0.0408(8) Uani 1 1 d . . . . .
N40 N 1.2182(3) 0.8871(3) 0.23902(6) 0.0423(8) Uani 1 1 d . . . . .
N42 N 0.5619(2) 0.9021(3) 0.12323(7) 0.0442(8) Uani 1 1 d . . . . .
N3 N 0.85975(19) 0.6907(2) 0.59157(6) 0.0262(6) Uani 1 1 d . . . . .
H3A H 0.910357 0.715769 0.582274 0.031 Uiso 1 1 calc R U . . .
H3B H 0.871791 0.694616 0.609949 0.031 Uiso 1 1 calc R U . . .
N38 N 0.8099(3) 0.5971(3) 0.23388(8) 0.0591(11) Uani 1 1 d . . . . .
N4 N 0.68274(18) 0.65207(18) 0.57787(5) 0.0209(5) Uani 1 1 d . . . . .
H4A H 0.626291 0.658598 0.587000 0.025 Uiso 1 1 calc R U . . .
H4B H 0.670027 0.644532 0.559622 0.025 Uiso 1 1 calc R U . . .
N5 N 0.85219(19) 0.79885(19) 0.33810(5) 0.0227(5) Uani 1 1 d . . . . .
H5A H 0.861991 0.798117 0.356615 0.027 Uiso 1 1 calc R U . . .
H5B H 0.903510 0.771533 0.329696 0.027 Uiso 1 1 calc R U . . .
N6 N 0.67692(19) 0.83876(19) 0.32301(5) 0.0230(6) Uani 1 1 d . . . . .
H6A H 0.664567 0.844076 0.304679 0.028 Uiso 1 1 calc R U . . .
H6B H 0.620281 0.834569 0.332160 0.028 Uiso 1 1 calc R U . . .
N7 N 0.70694(19) 0.65739(18) 0.35348(5) 0.0208(5) Uani 1 1 d . . . . .
H7A H 0.751998 0.647135 0.366731 0.025 Uiso 1 1 calc R U . . .
H7B H 0.652356 0.678676 0.361635 0.025 Uiso 1 1 calc R U . . .
N8 N 0.7634(2) 0.66146(19) 0.30231(5) 0.0235(6) Uani 1 1 d . . . . .
H8A H 0.715117 0.667733 0.289795 0.028 Uiso 1 1 calc R U . . .
H8B H 0.820282 0.672271 0.293769 0.028 Uiso 1 1 calc R U . . .
N9 N 0.42178(18) 0.80939(18) 0.47771(5) 0.0199(5) Uani 1 1 d . . . . .
H9A H 0.362073 0.806730 0.470159 0.024 Uiso 1 1 calc R U . . .
H9B H 0.419181 0.785813 0.495133 0.024 Uiso 1 1 calc R U . . .
N10 N 0.56224(18) 0.84160(18) 0.44382(5) 0.0193(5) Uani 1 1 d . . . . .
H10A H 0.621509 0.847895 0.451476 0.023 Uiso 1 1 calc R U . . .
H10B H 0.568752 0.833603 0.425345 0.023 Uiso 1 1 calc R U . . .
N11 N 0.57431(19) 0.66724(18) 0.47601(5) 0.0213(5) Uani 1 1 d . . . . .
H11A H 0.636857 0.676035 0.471402 0.026 Uiso 1 1 calc R U . . .
H11B H 0.567944 0.675570 0.494479 0.026 Uiso 1 1 calc R U . . .
N12 N 0.45048(19) 0.66450(18) 0.43558(5) 0.0202(5) Uani 1 1 d . . . . .
H12A H 0.388971 0.651319 0.440452 0.024 Uiso 1 1 calc R U . . .
H12B H 0.450803 0.687773 0.418107 0.024 Uiso 1 1 calc R U . . .
N13 N 0.91744(18) 0.69941(18) 0.48320(5) 0.0195(5) Uani 1 1 d . . . . .
H13A H 0.918365 0.727357 0.500098 0.023 Uiso 1 1 calc R U . . .
H13B H 0.856820 0.702163 0.476287 0.023 Uiso 1 1 calc R U . . .
N14 N 1.0379(2) 0.65184(19) 0.44453(5) 0.0241(6) Uani 1 1 d . . . . .
H14A H 1.029490 0.657411 0.426023 0.029 Uiso 1 1 calc R U . . .
H14B H 1.101233 0.641886 0.448030 0.029 Uiso 1 1 calc R U . . .
N15 N 1.08621(18) 0.81336(19) 0.47924(5) 0.0215(5) Uani 1 1 d . . . . .
H15A H 1.091359 0.790611 0.496722 0.026 Uiso 1 1 calc R U . . .
H15B H 1.143952 0.807792 0.470744 0.026 Uiso 1 1 calc R U . . .
N16 N 0.9527(2) 0.84996(19) 0.44313(6) 0.0255(6) Uani 1 1 d . . . . .
H16A H 0.954931 0.838512 0.424710 0.031 Uiso 1 1 calc R U . . .
H16B H 0.890776 0.861239 0.447965 0.031 Uiso 1 1 calc R U . . .
N17 N 0.26009(19) 0.84409(18) 0.35331(5) 0.0220(5) Uani 1 1 d . . . . .
H17A H 0.212809 0.849228 0.366079 0.026 Uiso 1 1 calc R U . . .
H17B H 0.317516 0.840175 0.362165 0.026 Uiso 1 1 calc R U . . .
N18 N 0.2117(2) 0.8031(2) 0.30268(5) 0.0254(6) Uani 1 1 d . . . . .
H18A H 0.261435 0.802414 0.290620 0.031 Uiso 1 1 calc R U . . .
H18B H 0.159836 0.775339 0.294572 0.031 Uiso 1 1 calc R U . . .
N19 N 0.1523(2) 0.6701(2) 0.34385(6) 0.0262(6) Uani 1 1 d . . . . .
H19A H 0.140465 0.679175 0.362062 0.031 Uiso 1 1 calc R U . . .
H19B H 0.097199 0.680509 0.334219 0.031 Uiso 1 1 calc R U . . .
N20 N 0.3328(2) 0.66118(19) 0.33056(5) 0.0239(6) Uani 1 1 d . . . . .
H20A H 0.346800 0.648369 0.312668 0.029 Uiso 1 1 calc R U . . .
H20B H 0.386768 0.682872 0.339075 0.029 Uiso 1 1 calc R U . . .
N21 N 0.9601(2) 0.65596(19) 0.18824(5) 0.0250(6) Uani 1 1 d . . . . .
H21A H 0.899185 0.641543 0.193461 0.030 Uiso 1 1 calc R U . . .
H21B H 0.958684 0.677960 0.170625 0.030 Uiso 1 1 calc R U . . .
N22 N 1.0871(2) 0.6668(2) 0.22759(6) 0.0310(7) Uani 1 1 d . . . . .
H22A H 1.148778 0.679067 0.222652 0.037 Uiso 1 1 calc R U . . .
H22B H 1.081365 0.675700 0.246054 0.037 Uiso 1 1 calc R U . . .
N23 N 1.0602(2) 0.8415(2) 0.19579(5) 0.0250(6) Uani 1 1 d . . . . .
H23A H 1.121256 0.849365 0.202060 0.030 Uiso 1 1 calc R U . . .
H23B H 1.061572 0.837093 0.177113 0.030 Uiso 1 1 calc R U . . .
N24 N 0.9294(2) 0.7963(2) 0.23154(5) 0.0272(6) Uani 1 1 d . . . . .
H24A H 0.868748 0.792096 0.224730 0.033 Uiso 1 1 calc R U . . .
H24B H 0.930854 0.769392 0.248572 0.033 Uiso 1 1 calc R U . . .
N29 N 0.65243(19) 0.66752(19) 0.09405(5) 0.0226(5) Uani 1 1 d . . . . .
H29A H 0.637294 0.678375 0.111976 0.027 Uiso 1 1 calc R U . . .
H29B H 0.599377 0.677712 0.083516 0.027 Uiso 1 1 calc R U . . .
N30 N 0.83548(18) 0.65671(18) 0.08277(5) 0.0205(5) Uani 1 1 d . . . . .
H30A H 0.851230 0.642652 0.065078 0.025 Uiso 1 1 calc R U . . .
H30B H 0.888748 0.678120 0.091684 0.025 Uiso 1 1 calc R U . . .
N31 N 0.7614(2) 0.84202(19) 0.10395(5) 0.0222(5) Uani 1 1 d . . . . .
H31A H 0.710480 0.850438 0.115355 0.027 Uiso 1 1 calc R U . . .
H31B H 0.815528 0.836736 0.114314 0.027 Uiso 1 1 calc R U . . .
N32 N 0.72325(19) 0.79828(18) 0.05296(5) 0.0211(5) Uani 1 1 d . . . . .
H32A H 0.774865 0.793686 0.041642 0.025 Uiso 1 1 calc R U . . .
H32B H 0.671550 0.772083 0.044363 0.025 Uiso 1 1 calc R U . . .
C1 C 0.6995(3) 0.9229(2) 0.59048(7) 0.0317(8) Uani 1 1 d . . . . .
H1C H 0.709978 0.980636 0.601843 0.038 Uiso 1 1 calc R U . . .
H1D H 0.632211 0.922659 0.583990 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7675(3) 0.9222(2) 0.56626(7) 0.0339(8) Uani 1 1 d . . . . .
H2C H 0.746070 0.968264 0.552085 0.041 Uiso 1 1 calc R U . . .
H2D H 0.832991 0.939754 0.572275 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7597(2) 0.5253(3) 0.01970(6) 0.0239(7) Uani 1 1 d . . . . .
C35 C 0.4987(2) 0.7897(3) 0.37320(6) 0.0258(7) Uani 1 1 d . . . . .
C39 C 1.0015(2) 0.7869(3) 0.12568(6) 0.0275(7) Uani 1 1 d . . . . .
C33 C 0.7359(2) 0.5142(3) 0.51840(6) 0.0261(7) Uani 1 1 d . . . . .
C3 C 0.8424(2) 0.5897(2) 0.58315(7) 0.0276(7) Uani 1 1 d . . . . .
H3C H 0.883768 0.546016 0.593909 0.033 Uiso 1 1 calc R U . . .
H3D H 0.856756 0.581146 0.563368 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7572(2) 0.7249(3) 0.42529(7) 0.0294(8) Uani 1 1 d . . . . .
C42 C 0.5613(2) 0.9847(3) 0.12213(7) 0.0320(8) Uani 1 1 d . . . . .
C36 C 0.5152(3) 0.7229(3) 0.28644(6) 0.0289(8) Uani 1 1 d . . . . .
C40 C 1.2121(3) 0.9688(4) 0.23854(7) 0.0399(10) Uani 1 1 d . . . . .
C38 C 0.8058(3) 0.5202(4) 0.23870(8) 0.0435(10) Uani 1 1 d . . . . .
C4 C 0.7376(2) 0.5688(2) 0.58869(7) 0.0255(7) Uani 1 1 d . . . . .
H4C H 0.717650 0.509465 0.579200 0.031 Uiso 1 1 calc R U . . .
H4D H 0.726486 0.561001 0.608667 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8374(2) 0.8981(2) 0.32807(7) 0.0263(7) Uani 1 1 d . . . . .
H5C H 0.852624 0.902565 0.308231 0.032 Uiso 1 1 calc R U . . .
H5D H 0.879336 0.942902 0.338260 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7335(2) 0.9218(2) 0.33295(7) 0.0256(7) Uani 1 1 d . . . . .
H6C H 0.721795 0.932721 0.352778 0.031 Uiso 1 1 calc R U . . .
H6D H 0.715264 0.980143 0.322707 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6880(3) 0.5684(2) 0.33782(7) 0.0275(7) Uani 1 1 d . . . . .
H7C H 0.622510 0.569301 0.329946 0.033 Uiso 1 1 calc R U . . .
H7D H 0.694168 0.512032 0.349987 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7618(3) 0.5646(2) 0.31518(7) 0.0292(7) Uani 1 1 d . . . . .
H8C H 0.825667 0.548604 0.322834 0.035 Uiso 1 1 calc R U . . .
H8D H 0.744146 0.515709 0.301379 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4583(2) 0.9097(2) 0.47785(7) 0.0246(7) Uani 1 1 d . . . . .
H9C H 0.507008 0.918147 0.492502 0.030 Uiso 1 1 calc R U . . .
H9D H 0.405145 0.955020 0.481156 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5021(2) 0.9269(2) 0.44991(6) 0.0235(6) Uani 1 1 d . . . . .
H10C H 0.451335 0.934404 0.435791 0.028 Uiso 1 1 calc R U . . .
H10D H 0.541884 0.985330 0.450151 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5412(3) 0.5703(2) 0.46769(7) 0.0266(7) Uani 1 1 d . . . . .
H11C H 0.486327 0.549925 0.479142 0.032 Uiso 1 1 calc R U . . .
H11D H 0.593601 0.523245 0.469887 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5114(2) 0.5777(2) 0.43774(7) 0.0252(7) Uani 1 1 d . . . . .
H12C H 0.568423 0.583590 0.425797 0.030 Uiso 1 1 calc R U . . .
H12D H 0.474798 0.520385 0.432093 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9519(2) 0.5991(2) 0.48472(6) 0.0250(7) Uani 1 1 d . . . . .
H13C H 0.900665 0.556632 0.491638 0.030 Uiso 1 1 calc R U . . .
H13D H 1.008001 0.594143 0.497171 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9795(2) 0.5719(2) 0.45551(7) 0.0237(7) Uani 1 1 d . . . . .
H14C H 1.017066 0.511981 0.455505 0.028 Uiso 1 1 calc R U . . .
H14D H 0.921393 0.562427 0.444081 0.028 Uiso 1 1 calc R U . . .
C15 C 1.0526(3) 0.9139(2) 0.47913(7) 0.0279(7) Uani 1 1 d . . . . .
H15C H 1.106159 0.957775 0.483464 0.033 Uiso 1 1 calc R U . . .
H15D H 1.001448 0.923169 0.492960 0.033 Uiso 1 1 calc R U . . .
C16 C 1.0143(3) 0.9330(2) 0.45043(7) 0.0287(7) Uani 1 1 d . . . . .
H16C H 0.976478 0.992674 0.450115 0.034 Uiso 1 1 calc R U . . .
H16D H 1.067814 0.939108 0.437210 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2585(3) 0.9273(2) 0.33430(7) 0.0283(7) Uani 1 1 d . . . . .
H17C H 0.323278 0.939174 0.326776 0.034 Uiso 1 1 calc R U . . .
H17D H 0.236868 0.985323 0.344087 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1892(3) 0.9022(3) 0.31141(7) 0.0303(8) Uani 1 1 d . . . . .
H18C H 0.122370 0.906351 0.318049 0.036 Uiso 1 1 calc R U . . .
H18D H 0.196950 0.946796 0.295771 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1893(3) 0.5719(2) 0.33874(8) 0.0323(8) Uani 1 1 d . . . . .
H19C H 0.177187 0.552964 0.319422 0.039 Uiso 1 1 calc R U . . .
H19D H 0.157085 0.525589 0.351001 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2960(3) 0.5742(2) 0.34460(8) 0.0313(8) Uani 1 1 d . . . . .
H20C H 0.308198 0.577674 0.364651 0.038 Uiso 1 1 calc R U . . .
H20D H 0.327453 0.516286 0.337243 0.038 Uiso 1 1 calc R U . . .
C21 C 1.0228(3) 0.5706(3) 0.19045(8) 0.0339(8) Uani 1 1 d . . . . .
H21C H 1.076934 0.575573 0.177398 0.041 Uiso 1 1 calc R U . . .
H21D H 0.986091 0.512047 0.186171 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0599(3) 0.5675(3) 0.21992(7) 0.0340(8) Uani 1 1 d . . . . .
H22C H 1.009436 0.543427 0.232404 0.041 Uiso 1 1 calc R U . . .
H22D H 1.116162 0.524773 0.221274 0.041 Uiso 1 1 calc R U . . .
C23 C 0.9989(3) 0.9226(2) 0.20452(7) 0.0287(7) Uani 1 1 d . . . . .
H23C H 0.945271 0.931620 0.191402 0.034 Uiso 1 1 calc R U . . .
H23D H 1.036844 0.982222 0.205297 0.034 Uiso 1 1 calc R U . . .
C24 C 0.9611(3) 0.8975(3) 0.23279(7) 0.0311(8) Uani 1 1 d . . . . .
H24C H 1.012033 0.905469 0.246833 0.037 Uiso 1 1 calc R U . . .
H24D H 0.906638 0.939458 0.237635 0.037 Uiso 1 1 calc R U . . .
C41 C 0.5169(2) 0.7744(3) 0.54100(6) 0.0275(8) Uani 1 1 d . . . . .
C29 C 0.6886(2) 0.5682(2) 0.09030(7) 0.0278(7) Uani 1 1 d . . . . .
H29C H 0.678053 0.546730 0.071125 0.033 Uiso 1 1 calc R U . . .
H29D H 0.654898 0.523864 0.102840 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7952(2) 0.5707(2) 0.09697(7) 0.0279(7) Uani 1 1 d . . . . .
H30C H 0.805368 0.575458 0.117087 0.033 Uiso 1 1 calc R U . . .
H30D H 0.826942 0.512028 0.090251 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7695(3) 0.9234(2) 0.08429(6) 0.0256(7) Uani 1 1 d . . . . .
H31C H 0.836546 0.930791 0.078030 0.031 Uiso 1 1 calc R U . . .
H31D H 0.748973 0.983612 0.093156 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7043(2) 0.8996(2) 0.06017(6) 0.0253(7) Uani 1 1 d . . . . .
H32C H 0.636262 0.908224 0.065357 0.030 Uiso 1 1 calc R U . . .
H32D H 0.718431 0.941581 0.044322 0.030 Uiso 1 1 calc R U . . .
Be1 Be 0.7546(3) 0.7502(3) 0.58319(8) 0.0197(8) Uani 1 1 d . . . . .
Be2 Be 0.7477(3) 0.7395(3) 0.32961(8) 0.0194(8) Uani 1 1 d . . . . .
Be3 Be 0.5017(3) 0.7456(3) 0.45824(7) 0.0178(7) Uani 1 1 d . . . . .
Be4 Be 0.9981(3) 0.7541(3) 0.46124(8) 0.0200(8) Uani 1 1 d . . . . .
Be5 Be 0.2419(3) 0.7448(3) 0.33274(8) 0.0207(8) Uani 1 1 d . . . . .
Be6 Be 1.0093(3) 0.7401(3) 0.20996(8) 0.0217(8) Uani 1 1 d . . . . .
Be7 Be 0.5109(4) 0.7566(4) 0.20342(10) 0.0332(10) Uani 1 1 d . . . . .
Be8 Be 0.7455(3) 0.7413(3) 0.08377(8) 0.0201(8) Uani 1 1 d . . . . .
N37 N 0.6848(3) 0.6524(3) 0.15481(7) 0.0489(9) Uani 1 1 d . . . . .
S5 S 0.78297(8) 0.81028(7) 0.17486(2) 0.0388(2) Uani 1 1 d . . . . .
C37 C 0.7291(3) 0.7190(3) 0.16306(6) 0.0305(8) Uani 1 1 d . . . . .
N45 N 0.4364(2) 0.5880(2) 0.12708(7) 0.0390(8) Uani 1 1 d . U . . .
S13 S 0.46441(8) 0.39342(9) 0.12299(2) 0.0457(3) Uani 1 1 d . U . . .
C45 C 0.4432(3) 0.5088(4) 0.12342(8) 0.0547(12) Uani 1 1 d . U . . .
S14A S 1.27578(14) 0.82996(15) 0.15769(3) 0.0336(6) Uani 0.650(6) 1 d . U P A 1
S12A S 0.25756(11) 0.83660(13) 0.42827(3) 0.0255(4) Uani 0.786(6) 1 d . U P B 1
N46A N 1.2490(6) 0.6567(6) 0.18428(17) 0.0352(16) Uani 0.650(6) 1 d . U P A 1
N44A N 0.2064(5) 0.6618(5) 0.40398(16) 0.0299(16) Uani 0.786(6) 1 d . U P B 1
N25A N 0.4440(15) 0.6414(9) 0.1990(5) 0.074(7) Uani 0.331(14) 1 d . U P C 1
H25A H 0.384703 0.644866 0.206663 0.089 Uiso 0.331(14) 1 calc R U P C 1
H25B H 0.437612 0.626303 0.180835 0.089 Uiso 0.331(14) 1 calc R U P C 1
N26A N 0.5992(2) 0.6979(2) 0.22109(6) 0.0354(7) Uani 0.331(14) 1 d . . P C 1
H26A H 0.657870 0.720745 0.216262 0.043 Uiso 0.331(14) 1 calc R U P C 1
H26B H 0.591580 0.705978 0.239534 0.043 Uiso 0.331(14) 1 calc R U P C 1
N27A N 0.5208(11) 0.8261(12) 0.1794(2) 0.037(4) Uani 0.331(14) 1 d . U P C 1
H27A H 0.475763 0.814217 0.166266 0.044 Uiso 0.331(14) 1 calc R U P C 1
H27B H 0.579978 0.821842 0.171733 0.044 Uiso 0.331(14) 1 calc R U P C 1
N28A N 0.4273(3) 0.8172(3) 0.22185(7) 0.0492(9) Uani 0.331(14) 1 d . . P C 1
H28A H 0.367238 0.799505 0.216625 0.059 Uiso 0.331(14) 1 calc R U P C 1
H28B H 0.434452 0.805140 0.240142 0.059 Uiso 0.331(14) 1 calc R U P C 1
C46A C 1.2575(5) 0.7344(7) 0.17164(16) 0.0279(12) Uani 0.650(6) 1 d . U P A 1
C44A C 0.2287(3) 0.7346(5) 0.41449(10) 0.0181(9) Uani 0.786(6) 1 d . U P B 1
C25A C 0.5017(16) 0.5737(16) 0.2128(4) 0.045(5) Uani 0.331(14) 1 d . U P C 1
H25C H 0.477929 0.566509 0.231840 0.055 Uiso 0.331(14) 1 calc R U P C 1
H25D H 0.494493 0.511190 0.203507 0.055 Uiso 0.331(14) 1 calc R U P C 1
C26A C 0.5907(4) 0.5951(3) 0.21368(10) 0.0524(11) Uani 0.331(14) 1 d . U P C 1
H26C H 0.620637 0.583278 0.195553 0.063 Uiso 0.331(14) 1 calc R U P C 1
H26D H 0.623893 0.555284 0.227581 0.063 Uiso 0.331(14) 1 calc R U P C 1
C27A C 0.5039(4) 0.9336(4) 0.19368(13) 0.0644(14) Uani 0.331(14) 1 d . . P C 1
H27C H 0.565720 0.960945 0.199869 0.077 Uiso 0.331(14) 1 calc R U P C 1
H27D H 0.474135 0.977844 0.180276 0.077 Uiso 0.331(14) 1 calc R U P C 1
C28A C 0.4429(4) 0.9190(3) 0.21615(12) 0.0654(15) Uani 0.331(14) 1 d . . P C 1
H28C H 0.380443 0.949810 0.212369 0.079 Uiso 0.331(14) 1 calc R U P C 1
H28D H 0.471044 0.949689 0.232648 0.079 Uiso 0.331(14) 1 calc R U P C 1
S14B S 1.2387(4) 0.6906(4) 0.17857(10) 0.0448(12) Uani 0.350(6) 1 d . U P A 2
S12B S 0.2332(6) 0.6892(7) 0.40369(18) 0.0296(19) Uani 0.214(6) 1 d . U P B 2
N46B N 1.3264(11) 0.8353(8) 0.1509(2) 0.047(2) Uani 0.350(6) 1 d . U P A 2
N44B N 0.2458(16) 0.8363(13) 0.4409(5) 0.037(5) Uani 0.214(6) 1 d . U P B 2
N25B N 0.4795(4) 0.6677(7) 0.18181(16) 0.055(2) Uani 0.669(14) 1 d . U P C 2
H25E H 0.417835 0.673709 0.175909 0.066 Uiso 0.669(14) 1 calc R U P C 2
H25F H 0.519250 0.664462 0.167029 0.066 Uiso 0.669(14) 1 calc R U P C 2
N26B N 0.5992(2) 0.6979(2) 0.22109(6) 0.0354(7) Uani 0.669(14) 1 d . . P C 2
H26E H 0.657870 0.720745 0.216262 0.043 Uiso 0.669(14) 1 calc R U P C 2
H26F H 0.591580 0.705978 0.239534 0.043 Uiso 0.669(14) 1 calc R U P C 2
N27B N 0.5609(6) 0.8614(6) 0.18675(19) 0.051(2) Uani 0.669(14) 1 d . U P C 2
H27E H 0.621852 0.872136 0.192712 0.062 Uiso 0.669(14) 1 calc R U P C 2
H27F H 0.561738 0.853600 0.168164 0.062 Uiso 0.669(14) 1 calc R U P C 2
N28B N 0.4273(3) 0.8172(3) 0.22185(7) 0.0492(9) Uani 0.669(14) 1 d . . P C 2
H28E H 0.367238 0.799505 0.216625 0.059 Uiso 0.669(14) 1 calc R U P C 2
H28F H 0.434452 0.805140 0.240142 0.059 Uiso 0.669(14) 1 calc R U P C 2
C46B C 1.2740(8) 0.7786(11) 0.1639(2) 0.0206(16) Uani 0.350(6) 1 d . U P A 2
C44B C 0.2386(10) 0.7778(17) 0.4248(4) 0.015(3) Uani 0.214(6) 1 d . U P B 2
C25B C 0.4922(8) 0.5815(9) 0.2010(3) 0.071(3) Uani 0.669(14) 1 d . U P C 2
H25G H 0.442086 0.580898 0.215384 0.086 Uiso 0.669(14) 1 calc R U P C 2
H25H H 0.488935 0.521067 0.190533 0.086 Uiso 0.669(14) 1 calc R U P C 2
C26B C 0.5907(4) 0.5951(3) 0.21368(10) 0.0524(11) Uani 0.669(14) 1 d . U P C 2
H26G H 0.597805 0.554732 0.230278 0.063 Uiso 0.669(14) 1 calc R U P C 2
H26H H 0.641117 0.577122 0.200355 0.063 Uiso 0.669(14) 1 calc R U P C 2
C27B C 0.5039(4) 0.9336(4) 0.19368(13) 0.0644(14) Uani 0.669(14) 1 d . . P C 2
H27G H 0.463850 0.949913 0.177503 0.077 Uiso 0.669(14) 1 calc R U P C 2
H27H H 0.544666 0.989677 0.197744 0.077 Uiso 0.669(14) 1 calc R U P C 2
C28B C 0.4429(4) 0.9190(3) 0.21615(12) 0.0654(15) Uani 0.669(14) 1 d . . P C 2
H28G H 0.380443 0.949810 0.212369 0.079 Uiso 0.669(14) 1 calc R U P C 2
H28H H 0.471044 0.949689 0.232648 0.079 Uiso 0.669(14) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C43 1.656(4) . ?
S7 C39 1.643(4) . ?
S10 C42 1.647(4) . ?
S8 C40 1.653(5) . ?
S4 C36 1.635(4) . ?
S3 C35 1.652(4) . ?
S2 C34 1.649(4) . ?
S1 C33 1.663(4) . ?
S9 C41 1.604(4) . ?
S6 C38 1.676(5) . ?
N1 C1 1.481(4) . ?
N1 Be1 1.730(5) . ?
N34 C34 1.113(5) . ?
N2 C2 1.494(4) . ?
N2 Be1 1.718(5) . ?
N35 C35 1.157(5) . ?
N39 C39 1.172(5) . ?
N43 C43 1.162(4) . ?
N33 C33 1.152(5) . ?
N36 C36 1.137(5) . ?
N41 C41 1.193(5) . ?
N40 C40 1.148(6) . ?
N42 C42 1.160(5) . ?
N3 C3 1.494(4) . ?
N3 Be1 1.734(5) . ?
N38 C38 1.105(6) . ?
N4 C4 1.491(4) . ?
N4 Be1 1.722(5) . ?
N5 C5 1.488(4) . ?
N5 Be2 1.727(5) . ?
N6 C6 1.486(4) . ?
N6 Be2 1.736(5) . ?
N7 C7 1.485(4) . ?
N7 Be2 1.732(5) . ?
N8 C8 1.495(4) . ?
N8 Be2 1.734(5) . ?
N9 C9 1.496(4) . ?
N9 Be3 1.716(5) . ?
N10 C10 1.491(4) . ?
N10 Be3 1.738(5) . ?
N11 C11 1.491(4) . ?
N11 Be3 1.724(5) . ?
N12 C12 1.488(4) . ?
N12 Be3 1.735(5) . ?
N13 C13 1.488(4) . ?
N13 Be4 1.732(5) . ?
N14 C14 1.486(4) . ?
N14 Be4 1.739(5) . ?
N15 C15 1.486(4) . ?
N15 Be4 1.721(5) . ?
N16 C16 1.489(4) . ?
N16 Be4 1.726(5) . ?
N17 C17 1.488(4) . ?
N17 Be5 1.732(5) . ?
N18 C18 1.487(4) . ?
N18 Be5 1.725(5) . ?
N19 C19 1.491(4) . ?
N19 Be5 1.719(5) . ?
N20 C20 1.490(4) . ?
N20 Be5 1.731(5) . ?
N21 C21 1.486(4) . ?
N21 Be6 1.725(5) . ?
N22 C22 1.490(5) . ?
N22 Be6 1.721(5) . ?
N23 C23 1.485(4) . ?
N23 Be6 1.733(5) . ?
N24 C24 1.488(4) . ?
N24 Be6 1.723(5) . ?
N29 C29 1.492(4) . ?
N29 Be8 1.735(5) . ?
N30 C30 1.499(4) . ?
N30 Be8 1.728(5) . ?
N31 C31 1.493(4) . ?
N31 Be8 1.733(5) . ?
N32 C32 1.487(4) . ?
N32 Be8 1.724(4) . ?
C1 C2 1.514(5) . ?
C3 C4 1.516(5) . ?
C5 C6 1.508(5) . ?
C7 C8 1.510(5) . ?
C9 C10 1.510(4) . ?
C11 C12 1.516(4) . ?
C13 C14 1.521(4) . ?
C15 C16 1.516(5) . ?
C17 C18 1.513(5) . ?
C19 C20 1.516(5) . ?
C21 C22 1.522(5) . ?
C23 C24 1.515(5) . ?
C29 C30 1.522(5) . ?
C31 C32 1.519(5) . ?
Be7 N27A 1.525(12) . ?
Be7 N25B 1.687(7) . ?
Be7 N28B 1.700(6) . ?
Be7 N28A 1.700(6) . ?
Be7 N26B 1.711(6) . ?
Be7 N26A 1.711(6) . ?
Be7 N27B 1.817(9) . ?
Be7 N25A 1.879(16) . ?
N37 C37 1.189(5) . ?
S5 C37 1.590(4) . ?
N45 C45 1.129(6) . ?
S13 C45 1.645(6) . ?
S14A C46A 1.523(11) . ?
S12A C44A 1.629(7) . ?
N46A C46A 1.256(13) . ?
N44A C44A 1.183(10) . ?
N25A C25A 1.414(19) . ?
N26A C26A 1.491(5) . ?
N27A C27A 1.676(17) . ?
N28A C28A 1.470(6) . ?
C25A C26A 1.28(2) . ?
C27A C28A 1.401(7) . ?
S14B C46B 1.508(16) . ?
S12B C44B 1.61(3) . ?
N46B C46B 1.25(2) . ?
N44B C44B 1.14(3) . ?
N25B C25B 1.536(14) . ?
N26B C26B 1.491(5) . ?
N27B C27B 1.332(8) . ?
N28B C28B 1.470(6) . ?
C25B C26B 1.516(14) . ?
C27B C28B 1.401(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Be1 105.8(2) . . ?
C2 N2 Be1 105.1(2) . . ?
C3 N3 Be1 104.8(2) . . ?
C4 N4 Be1 105.9(2) . . ?
C5 N5 Be2 104.9(2) . . ?
C6 N6 Be2 105.5(2) . . ?
C7 N7 Be2 105.9(2) . . ?
C8 N8 Be2 104.5(2) . . ?
C9 N9 Be3 105.7(2) . . ?
C10 N10 Be3 105.4(2) . . ?
C11 N11 Be3 105.3(2) . . ?
C12 N12 Be3 104.9(2) . . ?
C13 N13 Be4 103.8(2) . . ?
C14 N14 Be4 106.1(2) . . ?
C15 N15 Be4 103.4(2) . . ?
C16 N16 Be4 106.0(2) . . ?
C17 N17 Be5 105.6(2) . . ?
C18 N18 Be5 104.6(2) . . ?
C19 N19 Be5 104.9(3) . . ?
C20 N20 Be5 105.8(2) . . ?
C21 N21 Be6 105.8(3) . . ?
C22 N22 Be6 105.8(3) . . ?
C23 N23 Be6 106.1(2) . . ?
C24 N24 Be6 105.6(2) . . ?
C29 N29 Be8 105.5(2) . . ?
C30 N30 Be8 105.4(2) . . ?
C31 N31 Be8 105.7(2) . . ?
C32 N32 Be8 105.6(2) . . ?
N1 C1 C2 106.8(3) . . ?
N2 C2 C1 106.6(3) . . ?
N43 C43 S11 179.5(3) . . ?
N35 C35 S3 179.3(4) . . ?
N39 C39 S7 179.7(4) . . ?
N33 C33 S1 179.6(4) . . ?
N3 C3 C4 106.9(3) . . ?
N34 C34 S2 177.6(3) . . ?
N42 C42 S10 179.3(4) . . ?
N36 C36 S4 178.4(4) . . ?
N40 C40 S8 179.2(4) . . ?
N38 C38 S6 177.4(5) . . ?
N4 C4 C3 106.3(3) . . ?
N5 C5 C6 106.7(3) . . ?
N6 C6 C5 106.6(3) . . ?
N7 C7 C8 106.4(3) . . ?
N8 C8 C7 106.5(3) . . ?
N9 C9 C10 106.5(2) . . ?
N10 C10 C9 106.3(2) . . ?
N11 C11 C12 106.4(2) . . ?
N12 C12 C11 106.2(2) . . ?
N13 C13 C14 105.9(2) . . ?
N14 C14 C13 106.7(3) . . ?
N15 C15 C16 106.3(3) . . ?
N16 C16 C15 106.5(3) . . ?
N17 C17 C18 106.4(3) . . ?
N18 C18 C17 107.0(3) . . ?
N19 C19 C20 106.9(3) . . ?
N20 C20 C19 105.7(3) . . ?
N21 C21 C22 106.8(3) . . ?
N22 C22 C21 107.1(3) . . ?
N23 C23 C24 106.5(3) . . ?
N24 C24 C23 106.8(3) . . ?
N41 C41 S9 177.2(3) . . ?
N29 C29 C30 106.4(3) . . ?
N30 C30 C29 106.8(3) . . ?
N31 C31 C32 106.2(3) . . ?
N32 C32 C31 106.6(3) . . ?
N2 Be1 N4 114.3(3) . . ?
N2 Be1 N1 98.2(2) . . ?
N4 Be1 N1 119.4(3) . . ?
N2 Be1 N3 113.0(3) . . ?
N4 Be1 N3 98.2(2) . . ?
N1 Be1 N3 114.6(3) . . ?
N5 Be2 N7 116.1(2) . . ?
N5 Be2 N8 112.2(3) . . ?
N7 Be2 N8 97.8(2) . . ?
N5 Be2 N6 97.9(2) . . ?
N7 Be2 N6 117.9(3) . . ?
N8 Be2 N6 115.9(2) . . ?
N9 Be3 N11 116.0(2) . . ?
N9 Be3 N12 115.1(3) . . ?
N11 Be3 N12 98.1(2) . . ?
N9 Be3 N10 97.8(2) . . ?
N11 Be3 N10 114.2(3) . . ?
N12 Be3 N10 116.8(2) . . ?
N15 Be4 N16 98.3(2) . . ?
N15 Be4 N13 111.4(2) . . ?
N16 Be4 N13 114.9(3) . . ?
N15 Be4 N14 114.0(3) . . ?
N16 Be4 N14 121.4(3) . . ?
N13 Be4 N14 97.6(2) . . ?
N19 Be5 N18 112.3(3) . . ?
N19 Be5 N20 98.1(2) . . ?
N18 Be5 N20 116.5(3) . . ?
N19 Be5 N17 114.4(3) . . ?
N18 Be5 N17 98.3(2) . . ?
N20 Be5 N17 118.2(3) . . ?
N22 Be6 N24 112.2(3) . . ?
N22 Be6 N21 98.4(2) . . ?
N24 Be6 N21 115.3(3) . . ?
N22 Be6 N23 115.4(3) . . ?
N24 Be6 N23 97.7(2) . . ?
N21 Be6 N23 118.7(3) . . ?
N25B Be7 N28B 121.4(4) . . ?
N27A Be7 N28A 98.5(5) . . ?
N25B Be7 N26B 98.2(4) . . ?
N28B Be7 N26B 118.0(3) . . ?
N27A Be7 N26A 128.6(7) . . ?
N28A Be7 N26A 118.0(3) . . ?
N25B Be7 N27B 114.8(5) . . ?
N28B Be7 N27B 95.5(3) . . ?
N26B Be7 N27B 109.6(4) . . ?
N27A Be7 N25A 120.4(8) . . ?
N28A Be7 N25A 98.6(9) . . ?
N26A Be7 N25A 90.1(5) . . ?
N32 Be8 N30 115.0(2) . . ?
N32 Be8 N31 97.9(2) . . ?
N30 Be8 N31 118.9(3) . . ?
N32 Be8 N29 113.2(3) . . ?
N30 Be8 N29 98.2(2) . . ?
N31 Be8 N29 114.7(3) . . ?
N37 C37 S5 176.8(4) . . ?
N45 C45 S13 170.1(4) . . ?
C25A N25A Be7 103.9(13) . . ?
C26A N26A Be7 106.7(3) . . ?
Be7 N27A C27A 104.1(7) . . ?
C28A N28A Be7 106.4(3) . . ?
N46A C46A S14A 175.1(7) . . ?
N44A C44A S12A 178.3(6) . . ?
C26A C25A N25A 114.3(19) . . ?
C25A C26A N26A 108.2(11) . . ?
C28A C27A N27A 106.1(6) . . ?
C27A C28A N28A 112.3(4) . . ?
C25B N25B Be7 100.0(6) . . ?
C26B N26B Be7 106.7(3) . . ?
C27B N27B Be7 105.7(5) . . ?
C28B N28B Be7 106.4(3) . . ?
N46B C46B S14B 161.8(11) . . ?
N44B C44B S12B 175.4(16) . . ?
C26B C25B N25B 104.5(7) . . ?
N26B C26B C25B 106.9(5) . . ?
N27B C27B C28B 116.8(5) . . ?
C27B C28B N28B 112.3(4) . . ?

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
N1 H1A N39 0.91 2.37 3.227(4) 158.0 4_576 yes
N1 H1B N45 0.91 2.55 3.349(5) 146.5 4_676 yes
N1 H1B S14B^b 0.91 2.97 3.520(5) 120.8 4_576 yes
N2 H2A Cl1 0.91 2.54 3.379(3) 154.4 . yes
N2 H2B N41 0.91 2.28 3.023(4) 138.9 . yes
N3 H3A Cl1 0.91 2.45 3.310(3) 157.2 . yes
N3 H3B S14A^a 0.91 2.71 3.437(3) 138.1 4_576 yes
N3 H3B N46B^b 0.91 2.13 2.945(13) 148.2 4_576 yes
N4 H4A S7 0.91 2.73 3.544(3) 149.6 4_576 yes
N4 H4B N33 0.91 2.26 3.054(4) 145.9 . yes
N5 H5A S2 0.91 2.67 3.404(3) 138.2 . yes
N5 H5A S13 0.91 2.94 3.443(3) 116.7 2_655 yes
N5 H5B Cl2 0.91 2.44 3.293(3) 157.0 1_655 yes
N6 H6A S6 0.91 2.64 3.479(3) 152.7 2_655 yes
N6 H6B S3 0.91 2.83 3.633(3) 148.4 . yes
N7 H7A S10 0.91 2.75 3.548(3) 147.6 2_645 yes
N7 H7B N35 0.91 2.25 3.139(4) 164.7 . yes
N8 H8A N36 0.91 2.19 2.984(4) 146.0 . yes
N8 H8B Cl2 0.91 2.53 3.382(3) 155.1 1_655 yes
N9 H9A S12A^a 0.91 2.54 3.337(3) 147.2 . yes
N9 H9A N44B^b 0.91 2.19 3.058(19) 158.1 . yes
N9 H9B S9 0.91 2.75 3.609(3) 158.7 . yes
N10 H10A S11 0.91 2.62 3.488(3) 159.2 2_655 yes
N10 H10B S3 0.91 2.91 3.665(3) 141.3 . yes
N10 H10B S2 0.91 2.89 3.422(3) 119.1 . yes
N11 H11A N34 0.91 2.22 3.040(4) 149.5 . yes
N11 H11B S9 0.91 2.64 3.462(3) 151.0 . yes
N12 H12A S1 0.91 2.86 3.677(3) 150.0 3_666 yes
N12 H12A S12B^b 0.91 2.86 3.418(8) 121.0 . yes
N12 H12B N35 0.91 2.31 3.170(4) 158.5 . yes
N13 H13A Cl1 0.91 2.45 3.287(3) 152.4 . yes
N13 H13B N34 0.91 2.31 3.121(4) 147.7 . yes
N14 H14A S10 0.91 2.72 3.532(3) 149.7 2_645 yes
N14 H14B S1 0.91 2.71 3.541(3) 153.1 3_766 yes
N14 H14B N44A^a 0.91 2.61 3.076(8) 112.2 1_655 yes
N14 H14B S12B^b 0.91 2.92 3.417(9) 116.2 1_655 yes
N15 H15A Cl1 0.91 2.58 3.351(3) 142.7 . yes
N15 H15B S12A^a 0.91 2.64 3.464(3) 151.3 1_655 yes
N15 H15B N44B^b 0.91 2.07 2.93(3) 155.6 1_655 yes
N16 H16B S2 0.91 2.96 3.392(3) 111.0 . yes
N16 H16A S13 0.91 2.69 3.473(3) 144.3 2_655 yes
N16 H16B S11 0.91 2.67 3.496(3) 152.0 2_655 yes
N16 H16B S2 0.91 2.96 3.392(3) 111.0 . yes
N17 H17A S13 0.91 2.61 3.412(3) 148.0 2 yes
N17 H17B S3 0.91 2.73 3.559(3) 151.5 . yes
N18 H18A S4 0.91 2.67 3.402(3) 138.3 . yes
N18 H18B Cl2 0.91 2.45 3.303(3) 156.9 . yes
N19 H19A N44A^a 0.91 2.25 3.019(8) 142.4 . yes
N19 H19A S12B^b 0.91 2.40 3.129(9) 136.8 . yes
N19 H19B Cl2 0.91 2.52 3.364(3) 155.4 . yes
N20 H20A S8 0.91 2.71 3.536(3) 151.2 2_645 yes
N20 H20B N35 0.91 2.30 3.165(4) 159.5 . yes
N21 H21A N38 0.91 2.41 3.166(5) 140.3 . yes
N21 H21B N39 0.91 2.31 3.182(4) 160.6 . yes
N22 H22A N46A^a 0.91 2.36 3.096(9) 138.4 . yes
N22 H22A S14B^b 0.91 2.49 3.208(6) 135.9 . yes
N22 H22B Cl2 0.91 2.55 3.411(3) 157.6 1_655 yes
N23 H23A N40 0.91 2.31 3.107(4) 146.5 . yes
N23 H23B S7 0.91 2.77 3.585(3) 149.3 . yes
N24 H24A S5 0.91 2.71 3.431(3) 136.6 . yes
N24 H24B Cl2 0.91 2.44 3.309(3) 158.6 1_655 yes
N29 H29A N37 0.91 2.21 2.994(4) 143.5 . yes
N29 H29B Cl1 0.91 2.51 3.372(3) 159.2 4_575 yes
N30 H30A N43 0.91 2.40 3.141(4) 138.5 . yes
N30 H30B N39 0.91 2.30 3.172(4) 161.4 . yes
N31 H31A N42 0.91 2.23 3.058(4) 151.0 . yes
N31 H31B S7 0.91 2.82 3.628(3) 148.1 . yes
N31 H31B S5 0.91 3.00 3.487(3) 115.1 . yes
N32 H32A S9 0.91 2.68 3.440(3) 142.3 4_675 yes
N32 H32B Cl1 0.91 2.49 3.326(3) 152.5 4_575 yes
C1 H1C S12A^a 0.99 2.99 3.544(4) 116.8 3_676 yes
C1 H1D N41 0.99 2.56 3.288(5) 130.6 . yes
C2 H2C S12A^a 0.99 2.90 3.410(4) 113.1 3_676 yes
C4 H4C S12B^b 0.99 2.99 3.657(10) 126.1 3_666 yes
C4 H4D S14A^a 0.99 2.91 3.680(4) 135.1 4_576 yes
C5 H5D S13 0.99 2.96 3.642(3) 127.1 2_655 yes
C6 H6C S2 0.99 2.99 3.730(3) 132.2 . yes
C9 H9C N41 0.99 2.63 3.457(5) 141.1 . yes
C11 H11D S9 0.99 2.90 3.432(3) 114.3 3_666 yes
C16 H16D S13 0.99 3.03 3.624(4) 119.9 2_655 yes
C17 H17C S4 0.99 2.99 3.725(3) 131.7 . yes
C19 H19D S14A^a 0.99 2.93 3.431(4) 112.4 2_645 yes
C19 H19D N46B^b 0.99 2.68 3.362(12) 126.4 2_645 yes
C20 H20C N44A^a 0.99 2.66 3.380(9) 129.7 . yes
C20 H20C S12B^b 0.99 2.67 3.411(11) 131.4 . yes
C20 H20D S14A^a 0.99 2.99 3.569(4) 118.1 2_645 yes
C21 H21C N46A^a 0.99 2.68 3.393(10) 129.4 . yes
C21 H21C S14B^b 0.99 2.77 3.499(7) 130.5 . yes
C23 H23C S5 0.99 2.94 3.689(4) 133.0 . yes
C24 H24D S6 0.99 2.97 3.721(4) 133.8 2_655 yes
C31 H31C S9 0.99 2.96 3.731(3) 135.3 4_675 yes
N25A^a H25A^a N46A^a 0.91 2.19 2.818(19) 125.8 1_455 yes
N25A^a H25B^a N45 0.91 2.67 3.57(2) 174.5 . yes
N26A^a H26A^a S5 0.91 2.95 3.760(3) 149.4 . yes
N26A^a H26B^a N36 0.91 2.24 3.083(4) 154.6 . yes
N27A^a H27A^a S14A^a 0.91 2.83 3.575(16) 140.1 1_455 yes
N27A^a H27B^a S5 0.91 2.84 3.673(15) 152.7 . yes
N28A^a H28A^a N40 0.91 2.65 3.192(5) 118.8 1_455 yes
N28A^a H28B^a S4 0.91 2.53 3.418(4) 164.8 . yes
C25A^a H25C^a S8 0.99 2.96 3.75(2) 138.2 2_645 yes
C26A^a H26C^a N37 0.99 2.38 3.252(6) 146.4 . yes
C26A^a H26D^a N38 0.99 2.68 3.209(7) 113.9 . yes
N25B^b H25E^b S14B^b 0.91 2.51 3.379(8) 158.7 1_455 yes
N25B^b H25F^b N37 0.91 2.39 3.161(8) 142.2 . yes
N25B^b H25F^b N45 0.91 2.50 2.945(7) 110.7 . yes
N26B^b H26E^b S5 0.91 2.95 3.760(3) 149.4 . yes
N26B^b H26F^b N36 0.91 2.24 3.083(4) 154.6 . yes
N27B^b H27E^b S5 0.91 2.56 3.234(8) 131.0 . yes
N27B^b H27F^b N42 0.91 2.29 3.140(9) 155.8 . yes
N28B^b H28E^b N40 0.91 2.65 3.192(5) 118.8 1_455 yes
N28B^b H28E^b S14B^b 0.91 2.99 3.804(7) 149.6 1_455 yes
N28B^b H28F^b S4 0.91 2.53 3.418(4) 164.8 . yes
C26B^b H26H^b N37 0.99 2.53 3.252(6) 129.8 . yes

_refine_diff_density_max         1.020
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2075856'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-04-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 Be Cl2 N6'
_chemical_formula_weight         260.22

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.3971(2)
_cell_length_b                   7.4939(2)
_cell_length_c                   12.4382(3)
_cell_angle_alpha                101.461(2)
_cell_angle_beta                 97.088(2)
_cell_angle_gamma                90.561(2)
_cell_volume                     670.16(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22887
_cell_measurement_theta_min      7.31
_cell_measurement_theta_max      159.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    4.205
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            11859
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.656
_diffrn_reflns_theta_max         77.319
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2791
_reflns_number_gt                2539
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0777P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0122(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2791
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
Cl1 Cl -0.21624(4) 0.40907(4) 0.10224(2) 0.00972(13) Uani 1 1 d . . . . .
Cl2 Cl 0.71644(4) 0.79511(4) 0.56135(2) 0.00931(13) Uani 1 1 d . . . . .
N1 N 0.08288(15) 0.69673(15) 0.25901(9) 0.0081(2) Uani 1 1 d . . . . .
N2 N 0.36691(16) 0.60966(15) 0.38541(9) 0.0086(2) Uani 1 1 d . . . . .
N3 N 0.35790(16) 0.50242(15) 0.14580(9) 0.0073(2) Uani 1 1 d . . . . .
N4 N 0.22881(17) 0.00148(16) 0.06356(10) 0.0113(2) Uani 1 1 d . . . . .
N5 N 0.42243(15) 0.87271(15) 0.25624(9) 0.0067(2) Uani 1 1 d . . . . .
N6 N 0.89575(17) 1.07065(17) 0.26028(11) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.04259(19) 0.6446(2) 0.36399(12) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.2137(2) 0.68658(19) 0.44596(11) 0.0121(3) Uani 1 1 d . . . . .
C3 C 0.28299(18) 0.31939(17) 0.14964(11) 0.0084(3) Uani 1 1 d . . . . .
C4 C 0.2863(2) 0.17894(18) 0.04375(11) 0.0107(3) Uani 1 1 d . . . . .
C5 C 0.62505(18) 0.88084(17) 0.26701(11) 0.0085(3) Uani 1 1 d . . . . .
C6 C 0.69579(18) 1.06369(18) 0.25166(11) 0.0091(3) Uani 1 1 d . . . . .
Be1 Be 0.3169(2) 0.6695(2) 0.25657(13) 0.0065(3) Uani 1 1 d . . . . .
H1A H 0.052(3) 0.814(3) 0.2615(15) 0.015(5) Uiso 1 1 d . . . . .
H1B H 0.005(3) 0.621(3) 0.1972(18) 0.023(5) Uiso 1 1 d . . . . .
H1C H -0.064(4) 0.706(4) 0.393(2) 0.040(7) Uiso 1 1 d . . . . .
H1D H 0.013(3) 0.512(3) 0.3459(18) 0.025(5) Uiso 1 1 d . . . . .
H2A H 0.367(3) 0.487(3) 0.3827(18) 0.023(5) Uiso 1 1 d . . . . .
H2B H 0.471(3) 0.657(3) 0.4247(17) 0.020(5) Uiso 1 1 d . . . . .
H2C H 0.241(3) 0.819(3) 0.4664(16) 0.013(4) Uiso 1 1 d . . . . .
H2D H 0.206(3) 0.634(3) 0.5070(19) 0.024(5) Uiso 1 1 d . . . . .
H3A H 0.479(3) 0.493(3) 0.1415(17) 0.023(5) Uiso 1 1 d . . . . .
H3B H 0.310(3) 0.533(3) 0.0847(17) 0.014(4) Uiso 1 1 d . . . . .
H3C H 0.348(3) 0.282(3) 0.2087(17) 0.017(5) Uiso 1 1 d . . . . .
H3D H 0.154(3) 0.329(3) 0.1652(16) 0.015(5) Uiso 1 1 d . . . . .
H4A H 0.121(3) 0.008(3) 0.0796(19) 0.028(6) Uiso 1 1 d . . . . .
H4B H 0.229(3) -0.087(3) 0.0076(19) 0.021(5) Uiso 1 1 d . . . . .
H4C H 0.205(3) 0.218(3) -0.0151(18) 0.019(5) Uiso 1 1 d . . . . .
H4D H 0.408(3) 0.173(3) 0.0265(16) 0.013(4) Uiso 1 1 d . . . . .
H5A H 0.382(3) 0.960(3) 0.3071(17) 0.016(5) Uiso 1 1 d . . . . .
H5B H 0.382(3) 0.908(3) 0.196(2) 0.027(6) Uiso 1 1 d . . . . .
H5C H 0.674(3) 0.865(3) 0.3406(16) 0.012(4) Uiso 1 1 d . . . . .
H5D H 0.666(3) 0.775(3) 0.2132(16) 0.015(5) Uiso 1 1 d . . . . .
H6A H 0.943(3) 1.101(3) 0.3239(19) 0.018(5) Uiso 1 1 d . . . . .
H6B H 0.934(3) 1.163(3) 0.2325(17) 0.021(5) Uiso 1 1 d . . . . .
H6C H 0.649(3) 1.157(3) 0.3029(16) 0.014(4) Uiso 1 1 d . . . . .
H6D H 0.647(3) 1.072(3) 0.1787(17) 0.018(5) 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
N1 C1 1.4975(16) . ?
N1 Be1 1.7484(19) . ?
N1 H1A 0.908(19) . ?
N1 H1B 0.98(2) . ?
N2 C2 1.4949(17) . ?
N2 Be1 1.7460(19) . ?
N2 H2A 0.91(2) . ?
N2 H2B 0.89(2) . ?
N3 C3 1.4860(16) . ?
N3 Be1 1.727(2) . ?
N3 H3A 0.91(2) . ?
N3 H3B 0.87(2) . ?
N4 C4 1.4680(16) . ?
N4 H4A 0.84(2) . ?
N4 H4B 0.86(2) . ?
N5 C5 1.4878(16) . ?
N5 Be1 1.7053(19) . ?
N5 H5A 0.90(2) . ?
N5 H5B 0.86(2) . ?
N6 C6 1.4694(17) . ?
N6 H6A 0.81(2) . ?
N6 H6B 0.89(2) . ?
C1 C2 1.512(2) . ?
C1 H1C 0.99(3) . ?
C1 H1D 0.99(2) . ?
C2 H2C 0.99(2) . ?
C2 H2D 0.93(2) . ?
C3 C4 1.5168(17) . ?
C3 H3C 0.92(2) . ?
C3 H3D 1.00(2) . ?
C4 H4C 0.98(2) . ?
C4 H4D 0.95(2) . ?
C5 C6 1.5174(17) . ?
C5 H5C 0.971(19) . ?
C5 H5D 1.00(2) . ?
C6 H6C 0.946(19) . ?
C6 H6D 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Be1 105.49(10) . . ?
C1 N1 H1A 108.1(12) . . ?
Be1 N1 H1A 111.9(12) . . ?
C1 N1 H1B 108.3(13) . . ?
Be1 N1 H1B 115.1(13) . . ?
H1A N1 H1B 107.8(17) . . ?
C2 N2 Be1 103.19(10) . . ?
C2 N2 H2A 108.5(14) . . ?
Be1 N2 H2A 114.2(14) . . ?
C2 N2 H2B 108.1(13) . . ?
Be1 N2 H2B 115.3(13) . . ?
H2A N2 H2B 107.1(19) . . ?
C3 N3 Be1 113.45(10) . . ?
C3 N3 H3A 107.7(14) . . ?
Be1 N3 H3A 111.3(14) . . ?
C3 N3 H3B 108.9(13) . . ?
Be1 N3 H3B 108.9(13) . . ?
H3A N3 H3B 106.2(18) . . ?
C4 N4 H4A 109.0(16) . . ?
C4 N4 H4B 114.3(14) . . ?
H4A N4 H4B 107(2) . . ?
C5 N5 Be1 117.88(10) . . ?
C5 N5 H5A 110.8(13) . . ?
Be1 N5 H5A 109.3(13) . . ?
C5 N5 H5B 107.8(16) . . ?
Be1 N5 H5B 108.8(16) . . ?
H5A N5 H5B 100.9(19) . . ?
C6 N6 H6A 112.0(15) . . ?
C6 N6 H6B 110.4(14) . . ?
H6A N6 H6B 100(2) . . ?
N1 C1 C2 107.17(11) . . ?
N1 C1 H1C 112.8(15) . . ?
C2 C1 H1C 112.3(15) . . ?
N1 C1 H1D 106.6(13) . . ?
C2 C1 H1D 110.7(13) . . ?
H1C C1 H1D 107(2) . . ?
N2 C2 C1 106.13(11) . . ?
N2 C2 H2C 105.1(11) . . ?
C1 C2 H2C 110.9(11) . . ?
N2 C2 H2D 110.8(14) . . ?
C1 C2 H2D 110.9(14) . . ?
H2C C2 H2D 112.7(18) . . ?
N3 C3 C4 114.16(10) . . ?
N3 C3 H3C 107.4(13) . . ?
C4 C3 H3C 110.8(12) . . ?
N3 C3 H3D 109.6(11) . . ?
C4 C3 H3D 107.7(12) . . ?
H3C C3 H3D 106.9(16) . . ?
N4 C4 C3 108.17(10) . . ?
N4 C4 H4C 112.4(12) . . ?
C3 C4 H4C 108.1(12) . . ?
N4 C4 H4D 109.3(11) . . ?
C3 C4 H4D 108.2(12) . . ?
H4C C4 H4D 110.6(17) . . ?
N5 C5 C6 111.14(10) . . ?
N5 C5 H5C 109.1(11) . . ?
C6 C5 H5C 108.1(12) . . ?
N5 C5 H5D 108.4(12) . . ?
C6 C5 H5D 113.0(11) . . ?
H5C C5 H5D 107.0(15) . . ?
N6 C6 C5 111.18(10) . . ?
N6 C6 H6C 113.5(12) . . ?
C5 C6 H6C 108.4(12) . . ?
N6 C6 H6D 108.8(12) . . ?
C5 C6 H6D 104.9(13) . . ?
H6C C6 H6D 109.7(16) . . ?
N5 Be1 N3 112.15(10) . . ?
N5 Be1 N2 110.49(11) . . ?
N3 Be1 N2 114.48(10) . . ?
N5 Be1 N1 110.19(10) . . ?
N3 Be1 N1 110.88(10) . . ?
N2 Be1 N1 97.77(9) . . ?

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
N1 H1A N6 0.908(19) 2.253(19) 3.1356(16) 163.8(17) 1_455
N1 H1B Cl1 0.98(2) 2.30(2) 3.2429(12) 160.1(17) .
C1 H1C Cl2 0.99(3) 2.79(3) 3.6787(13) 150(2) 1_455
N2 H2A Cl2 0.91(2) 2.45(2) 3.2988(12) 154.6(18) 2_666
N2 H2B Cl2 0.89(2) 2.40(2) 3.2756(12) 168.3(18) .
N3 H3A Cl1 0.91(2) 2.43(2) 3.3196(11) 168.1(19) 1_655
N3 H3B Cl1 0.87(2) 2.47(2) 3.3295(11) 170.4(17) 2_565
C3 H3D Cl1 1.00(2) 2.86(2) 3.7556(13) 150.2(15) .
N4 H4B Cl1 0.86(2) 2.52(2) 3.3396(12) 159.3(18) 2
N5 H5A Cl2 0.90(2) 2.39(2) 3.2834(11) 176.6(18) 2_676
N5 H5B N4 0.86(2) 2.13(2) 2.9707(16) 168(2) 1_565
C5 H5C Cl2 0.971(19) 2.877(19) 3.8217(13) 164.6(15) .
N6 H6A Cl2 0.81(2) 2.76(2) 3.4131(13) 138.7(19) 2_776
N6 H6B Cl1 0.89(2) 2.84(2) 3.5500(13) 138.2(17) 1_665
N1 H1A N6 0.908(19) 2.253(19) 3.1356(16) 163.8(17) 1_455
N1 H1B Cl1 0.98(2) 2.30(2) 3.2429(12) 160.1(17) .
C1 H1C Cl2 0.99(3) 2.79(3) 3.6787(13) 150(2) 1_455
N2 H2A Cl2 0.91(2) 2.45(2) 3.2988(12) 154.6(18) 2_666
N2 H2B Cl2 0.89(2) 2.40(2) 3.2756(12) 168.3(18) .
N3 H3A Cl1 0.91(2) 2.43(2) 3.3196(11) 168.1(19) 1_655
N3 H3B Cl1 0.87(2) 2.47(2) 3.3295(11) 170.4(17) 2_565
C3 H3D Cl1 1.00(2) 2.86(2) 3.7556(13) 150.2(15) .
N4 H4B Cl1 0.86(2) 2.52(2) 3.3396(12) 159.3(18) 2
N5 H5A Cl2 0.90(2) 2.39(2) 3.2834(11) 176.6(18) 2_676
N5 H5B N4 0.86(2) 2.13(2) 2.9707(16) 168(2) 1_565
C5 H5C Cl2 0.971(19) 2.877(19) 3.8217(13) 164.6(15) .
N6 H6A Cl2 0.81(2) 2.76(2) 3.4131(13) 138.7(19) 2_776
N6 H6B Cl1 0.89(2) 2.84(2) 3.5500(13) 138.2(17) 1_665

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2075855'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-04-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        tris(Ethane-1,2-diamine)berylliumazide
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H16 Be N4, C2 H8 N2, 2(N3)'
_chemical_formula_sum            'C6 H24 Be N12'
_chemical_formula_weight         273.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   10.5030(4)
_cell_length_b                   9.3016(3)
_cell_length_c                   14.8498(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.734(3)
_cell_angle_gamma                90
_cell_volume                     1396.39(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15536
_cell_measurement_theta_min      12.39
_cell_measurement_theta_max      152.99

_exptl_crystal_description       column
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3230
_exptl_absorpt_correction_T_max  0.9788
_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       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            14158
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.192
_diffrn_reflns_theta_max         76.083
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1428
_reflns_number_gt                1250
_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    ?
_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)+(0.0568P)²+0.4315P] 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         1428
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
N1 N 0.43746(8) 0.67191(10) 0.32519(6) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.61018(9) 0.87796(10) 0.33244(6) 0.0203(2) Uani 1 1 d . . . . .
N3 N 0.24007(9) 0.84200(10) 0.38608(6) 0.0229(2) Uani 1 1 d . . . . .
N4 N 0.40527(9) 0.35147(10) 0.34443(7) 0.0273(2) Uani 1 1 d . . . . .
N5 N 0.39827(8) 0.22571(10) 0.33365(6) 0.0211(2) Uani 1 1 d . . . . .
N6 N 0.39045(10) 0.10044(11) 0.32372(7) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.54538(11) 0.67835(11) 0.41428(7) 0.0226(2) Uani 1 1 d . . . . .
C2 C 0.59236(10) 0.83331(11) 0.42473(7) 0.0218(2) Uani 1 1 d . . . . .
C3 C 0.26356(10) 0.82669(11) 0.48772(7) 0.0218(2) Uani 1 1 d . . . . .
Be1 Be 0.500000 0.7732(2) 0.250000 0.0194(4) Uani 1 2 d S T P . .
H1A H 0.4168(12) 0.5814(16) 0.3124(9) 0.023(3) Uiso 1 1 d . . . . .
H1B H 0.3666(16) 0.7143(16) 0.3349(10) 0.032(4) Uiso 1 1 d . . . . .
H1C H 0.6145(14) 0.6162(14) 0.4061(9) 0.027(3) Uiso 1 1 d . . . . .
H1D H 0.5150(13) 0.6463(13) 0.4677(9) 0.022(3) Uiso 1 1 d . . . . .
H2A H 0.5902(14) 0.9682(17) 0.3228(10) 0.032(4) Uiso 1 1 d . . . . .
H2B H 0.6939(16) 0.8679(15) 0.3334(10) 0.033(4) Uiso 1 1 d . . . . .
H2C H 0.5243(13) 0.8926(14) 0.4372(9) 0.023(3) Uiso 1 1 d . . . . .
H2D H 0.6723(14) 0.8435(13) 0.4743(10) 0.023(3) Uiso 1 1 d . . . . .
H3A H 0.1537(17) 0.8377(15) 0.3594(11) 0.033(4) Uiso 1 1 d . . . . .
H3B H 0.2681(14) 0.9269(17) 0.3723(10) 0.032(4) Uiso 1 1 d . . . . .
H3C H 0.2091(13) 0.8908(14) 0.5149(9) 0.024(3) Uiso 1 1 d . . . . .
H3D H 0.3562(13) 0.8509(13) 0.5185(9) 0.019(3) 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
N1 C1 1.4918(13) . ?
N1 Be1 1.7214(13) . ?
N2 C2 1.4915(13) . ?
N2 Be1 1.7376(14) . ?
N3 C3 1.4687(13) . ?
N4 N5 1.1803(13) . ?
N5 N6 1.1746(14) . ?
C1 C2 1.5177(15) . ?
C3 C3 1.519(2) 7_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Be1 102.79(6) . . ?
C2 N2 Be1 105.40(7) . . ?
N6 N5 N4 179.18(11) . . ?
N1 C1 C2 106.05(8) . . ?
N2 C2 C1 106.79(8) . . ?
N3 C3 C3 110.35(11) . 7_566 ?
N1 Be1 N1 113.64(12) 2_655 . ?
N1 Be1 N2 117.75(4) 2_655 . ?
N1 Be1 N2 98.53(4) . . ?
N1 Be1 N2 98.53(4) 2_655 2_655 ?
N1 Be1 N2 117.74(4) . 2_655 ?
N2 Be1 N2 111.77(12) . 2_655 ?

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
N1 H1A N4 0.877(14) 2.201(15) 3.0220(13) 155.6(12) . yes
N1 H1B N3 0.888(16) 2.074(16) 2.9386(13) 164.3(14) . yes
N2 H2A N6 0.867(16) 2.436(15) 3.0762(13) 131.1(12) 1_565 yes
N2 H2A N6 0.867(16) 2.555(14) 3.1067(13) 122.4(12) 2_665 yes
N2 H2B N4 0.880(16) 2.187(16) 3.0657(13) 176.1(14) 3 yes
N2 H2B N5 0.880(16) 2.520(16) 3.3364(12) 154.4(12) 3 yes
N3 H3A N4 0.887(17) 2.562(17) 3.4024(13) 158.5(13) 3_455 yes
N3 H3B N6 0.886(16) 2.298(16) 3.1503(14) 161.4(13) 1_565 yes

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2075854'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-04-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 Be Br2 N6'
_chemical_formula_weight         349.14

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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.5193(3)
_cell_length_b                   7.6801(4)
_cell_length_c                   12.6503(5)
_cell_angle_alpha                79.817(4)
_cell_angle_beta                 83.317(3)
_cell_angle_gamma                89.851(4)
_cell_volume                     714.03(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13078
_cell_measurement_theta_min      7.15
_cell_measurement_theta_max      153.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   0.1309
_exptl_transmission_factor_max   0.7404
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    7.061
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            7894
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.575
_diffrn_reflns_theta_max         76.561
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2883
_reflns_number_gt                2683
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0341P)²+0.4703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00114(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2883
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
Br1 Br 0.71815(2) 0.80417(2) 0.44154(2) 0.01561(8) Uani 1 1 d . . . . .
Br2 Br -0.20515(2) 0.39079(3) 0.90014(2) 0.01647(8) Uani 1 1 d . . . . .
N1 N 0.3657(2) 0.6070(2) 0.61793(13) 0.0151(3) Uani 1 1 d . . . . .
H1C H 0.4711 0.6573 0.5837 0.018 Uiso 1 1 calc R U . . .
H1D H 0.3718 0.4875 0.6230 0.018 Uiso 1 1 calc R U . . .
N2 N 0.0874(2) 0.6914(2) 0.74319(13) 0.0155(3) Uani 1 1 d . . . . .
H2C H 0.0255 0.6220 0.8016 0.019 Uiso 1 1 calc R U . . .
H2D H 0.0577 0.8062 0.7438 0.019 Uiso 1 1 calc R U . . .
N3 N 0.4215(2) 0.8614(2) 0.74857(13) 0.0135(3) Uani 1 1 d . . . . .
H3A H 0.3901 0.9427 0.6927 0.016 Uiso 1 1 calc R U . . .
H3B H 0.3773 0.8982 0.8108 0.016 Uiso 1 1 calc R U . . .
N4 N 0.8909(2) 1.0474(3) 0.73349(18) 0.0229(4) Uani 1 1 d . . . . .
N5 N 0.3609(2) 0.5015(2) 0.85126(13) 0.0142(3) Uani 1 1 d . . . . .
H5C H 0.4811 0.4984 0.8546 0.017 Uiso 1 1 calc R U . . .
H5D H 0.3080 0.5306 0.9141 0.017 Uiso 1 1 calc R U . . .
N6 N 0.2295(3) 0.0189(2) 0.92914(15) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.2122(3) 0.6782(3) 0.55975(16) 0.0201(4) Uani 1 1 d . . . . .
H1A H 0.2039 0.6210 0.4962 0.024 Uiso 1 1 calc R U . . .
H1B H 0.2270 0.8075 0.5348 0.024 Uiso 1 1 calc R U . . .
C2 C 0.0464(3) 0.6366(3) 0.64033(17) 0.0198(4) Uani 1 1 d . . . . .
H2A H -0.0569 0.7028 0.6129 0.024 Uiso 1 1 calc R U . . .
H2B H 0.0170 0.5085 0.6530 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6207(3) 0.8629(3) 0.74222(16) 0.0159(4) Uani 1 1 d . . . . .
H3C H 0.6717 0.8246 0.6745 0.019 Uiso 1 1 calc R U . . .
H3D H 0.6577 0.7777 0.8037 0.019 Uiso 1 1 calc R U . . .
C4 C 0.6941(3) 1.0451(3) 0.74489(18) 0.0193(4) Uani 1 1 d . . . . .
H4A H 0.6525 1.1314 0.6854 0.023 Uiso 1 1 calc R U . . .
H4B H 0.6478 1.0812 0.8142 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2965(3) 0.3221(3) 0.84300(15) 0.0147(4) Uani 1 1 d . . . . .
H5A H 0.3767 0.2763 0.7868 0.018 Uiso 1 1 calc R U . . .
H5B H 0.1752 0.3312 0.8196 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2899(3) 0.1915(3) 0.94846(16) 0.0178(4) Uani 1 1 d . . . . .
H6A H 0.4101 0.1814 0.9734 0.021 Uiso 1 1 calc R U . . .
H6B H 0.2058 0.2322 1.0049 0.021 Uiso 1 1 calc R U . . .
Be1 Be 0.3179(3) 0.6645(3) 0.74533(19) 0.0126(4) Uani 1 1 d . . . . .
H4C H 0.932(4) 1.065(4) 0.665(3) 0.043(9) Uiso 1 1 d . . . . .
H4D H 0.922(4) 1.137(5) 0.757(3) 0.037(8) Uiso 1 1 d . . . . .
H6C H 0.124(4) 0.028(4) 0.913(2) 0.029(7) Uiso 1 1 d . . . . .
H6D H 0.229(3) -0.058(4) 0.985(2) 0.019(6) 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
N1 C1 1.491(3) . ?
N1 Be1 1.743(3) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N2 C2 1.501(2) . ?
N2 Be1 1.748(3) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N3 C3 1.490(2) . ?
N3 Be1 1.712(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C4 1.470(3) . ?
N4 H4C 0.87(4) . ?
N4 H4D 0.84(4) . ?
N5 C5 1.487(2) . ?
N5 Be1 1.724(3) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N6 C6 1.472(3) . ?
N6 H6C 0.84(3) . ?
N6 H6D 0.83(3) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.513(3) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.517(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Be1 103.79(14) . . ?
C1 N1 H1C 111.0 . . ?
Be1 N1 H1C 111.0 . . ?
C1 N1 H1D 111.0 . . ?
Be1 N1 H1D 111.0 . . ?
H1C N1 H1D 109.0 . . ?
C2 N2 Be1 105.53(14) . . ?
C2 N2 H2C 110.6 . . ?
Be1 N2 H2C 110.6 . . ?
C2 N2 H2D 110.6 . . ?
Be1 N2 H2D 110.6 . . ?
H2C N2 H2D 108.8 . . ?
C3 N3 Be1 117.17(15) . . ?
C3 N3 H3A 108.0 . . ?
Be1 N3 H3A 108.0 . . ?
C3 N3 H3B 108.0 . . ?
Be1 N3 H3B 108.0 . . ?
H3A N3 H3B 107.2 . . ?
C4 N4 H4C 109(2) . . ?
C4 N4 H4D 106(2) . . ?
H4C N4 H4D 106(3) . . ?
C5 N5 Be1 114.09(14) . . ?
C5 N5 H5C 108.7 . . ?
Be1 N5 H5C 108.7 . . ?
C5 N5 H5D 108.7 . . ?
Be1 N5 H5D 108.7 . . ?
H5C N5 H5D 107.6 . . ?
C6 N6 H6C 109(2) . . ?
C6 N6 H6D 110.7(18) . . ?
H6C N6 H6D 108(3) . . ?
N1 C1 C2 106.03(16) . . ?
N1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
N2 C2 C1 106.83(16) . . ?
N2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
N2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N3 C3 C4 111.48(16) . . ?
N3 C3 H3C 109.3 . . ?
C4 C3 H3C 109.3 . . ?
N3 C3 H3D 109.3 . . ?
C4 C3 H3D 109.3 . . ?
H3C C3 H3D 108.0 . . ?
N4 C4 C3 111.15(17) . . ?
N4 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N4 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N5 C5 C6 113.18(15) . . ?
N5 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N6 C6 C5 107.99(16) . . ?
N6 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N6 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N3 Be1 N5 112.20(15) . . ?
N3 Be1 N1 110.25(15) . . ?
N5 Be1 N1 114.47(15) . . ?
N3 Be1 N2 110.80(15) . . ?
N5 Be1 N2 110.70(15) . . ?
N1 Be1 N2 97.55(14) . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2075857'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-04-07 deposited with the CCDC.	2021-04-27 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         '[Be3(OH)3(en)3][NH3C2H4NH2](SCN)4'
_chemical_formula_sum            'C12 H36 Be3 N12 O3 S4'
_chemical_formula_weight         551.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.5372(3)
_cell_length_b                   11.0027(3)
_cell_length_c                   13.3669(3)
_cell_angle_alpha                104.350(2)
_cell_angle_beta                 109.886(2)
_cell_angle_gamma                97.482(2)
_cell_volume                     1372.15(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28243
_cell_measurement_theta_min      8.54
_cell_measurement_theta_max      159.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2291
_exptl_absorpt_correction_T_max  0.9827
_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 5.81
_diffrn_reflns_number            25752
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.703
_diffrn_reflns_theta_max         79.056
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5678
_reflns_number_gt                4827
_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)+(0.0409P)²+0.5787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5678
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
S1 S -0.12505(4) 0.67621(4) 0.35405(3) 0.02356(9) Uani 1 1 d . . . . .
S2 S 0.22199(5) 1.08312(4) 1.09037(3) 0.02461(10) Uani 1 1 d . . . . .
S3 S 0.28406(4) 0.34043(4) 0.96066(3) 0.02518(10) Uani 1 1 d . . . . .
S4 S 0.62140(4) -0.28328(4) 0.52753(4) 0.02665(10) Uani 1 1 d . . . . .
O1 O 0.65626(12) 0.35089(10) 0.76567(9) 0.0174(2) Uani 1 1 d . . . . .
O2 O 0.72036(11) 0.13408(10) 0.78182(9) 0.0191(2) Uani 1 1 d . . . . .
O3 O 0.88812(12) 0.30487(10) 0.75455(9) 0.0178(2) Uani 1 1 d . . . . .
N1 N 0.56163(14) 0.22380(12) 0.89714(11) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.43999(14) 0.12763(13) 0.68055(11) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.88857(15) 0.56231(12) 0.84503(11) 0.0201(3) Uani 1 1 d . . . . .
N4 N 0.76172(14) 0.45289(13) 0.62785(11) 0.0188(3) Uani 1 1 d . . . . .
N5 N 0.80133(15) 0.05239(13) 0.60445(11) 0.0214(3) Uani 1 1 d . . . . .
N6 N 0.98345(14) 0.09101(12) 0.80600(11) 0.0187(3) Uani 1 1 d . . . . .
N7 N 0.26743(14) 0.68362(13) 0.75763(11) 0.0214(3) Uani 1 1 d . . . . .
H7B H 0.213785 0.673413 0.685128 0.032 Uiso 1 1 calc R U . . .
H7C H 0.247845 0.747487 0.803897 0.032 Uiso 1 1 calc R U . . .
H7D H 0.249451 0.608495 0.772748 0.032 Uiso 1 1 calc R U . . .
N8 N 0.46608(15) 0.50064(13) 0.77563(13) 0.0226(3) Uani 1 1 d . . . . .
N9 N 0.10302(18) 0.7007(2) 0.54806(13) 0.0414(4) Uani 1 1 d . . . . .
N10 N 0.23529(16) 0.88887(14) 0.91548(12) 0.0280(3) Uani 1 1 d . . . . .
N11 N 0.20093(16) 0.55854(13) 0.91022(12) 0.0273(3) Uani 1 1 d . . . . .
N12 N 0.42190(17) -0.14720(14) 0.55671(13) 0.0312(3) Uani 1 1 d . . . . .
C1 C 0.45198(17) 0.10386(14) 0.85842(13) 0.0206(3) Uani 1 1 d . . . . .
H1A H 0.402198 0.108020 0.909599 0.025 Uiso 1 1 calc R U . . .
H1AB H 0.493093 0.027771 0.855813 0.025 Uiso 1 1 calc R U . . .
C2 C 0.35339(16) 0.09480(15) 0.74195(13) 0.0218(3) Uani 1 1 d . . . . .
H2A H 0.293843 0.006357 0.702587 0.026 Uiso 1 1 calc R U . . .
H2AB H 0.292961 0.155920 0.746896 0.026 Uiso 1 1 calc R U . . .
C3 C 0.89016(17) 0.64971(14) 0.77611(14) 0.0224(3) Uani 1 1 d . . . . .
H3A H 0.977759 0.717473 0.812168 0.027 Uiso 1 1 calc R U . . .
H3AB H 0.811405 0.691943 0.767687 0.027 Uiso 1 1 calc R U . . .
C4 C 0.87797(17) 0.56662(14) 0.66277(14) 0.0218(3) Uani 1 1 d . . . . .
H4A H 0.857777 0.614870 0.607956 0.026 Uiso 1 1 calc R U . . .
H4AB H 0.965326 0.539182 0.668537 0.026 Uiso 1 1 calc R U . . .
C5 C 0.92163(18) -0.00524(15) 0.60743(13) 0.0231(3) Uani 1 1 d . . . . .
H5A H 0.994749 0.054729 0.600782 0.028 Uiso 1 1 calc R U . . .
H5AB H 0.892736 -0.087190 0.545351 0.028 Uiso 1 1 calc R U . . .
C6 C 0.97455(18) -0.02931(15) 0.72010(14) 0.0227(3) Uani 1 1 d . . . . .
H6A H 0.909918 -0.103109 0.720178 0.027 Uiso 1 1 calc R U . . .
H6AB H 1.067084 -0.049022 0.735918 0.027 Uiso 1 1 calc R U . . .
C7 C 0.41628(17) 0.71866(15) 0.77575(14) 0.0232(3) Uani 1 1 d . . . . .
H7A H 0.472788 0.753748 0.857215 0.028 Uiso 1 1 calc R U . . .
H7AB H 0.430492 0.787320 0.742110 0.028 Uiso 1 1 calc R U . . .
C8 C 0.46635(19) 0.60427(16) 0.72503(14) 0.0251(3) Uani 1 1 d . . . . .
H8A H 0.406829 0.567741 0.644217 0.030 Uiso 1 1 calc R U . . .
H8AB H 0.562056 0.636056 0.731570 0.030 Uiso 1 1 calc R U . . .
C9 C 0.00702(18) 0.68995(16) 0.46907(14) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.22846(16) 0.96876(15) 0.98734(13) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.23669(16) 0.46879(14) 0.93114(12) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.50446(17) -0.20418(14) 0.54526(13) 0.0217(3) Uani 1 1 d . . . . .
Be1 Be 0.6080(2) 0.21770(18) 0.78092(16) 0.0164(4) Uani 1 1 d . . . . .
Be2 Be 0.8437(2) 0.15682(18) 0.74238(16) 0.0167(4) Uani 1 1 d . . . . .
Be3 Be 0.7916(2) 0.40518(17) 0.75118(16) 0.0166(4) Uani 1 1 d . . . . .
H1 H 0.529(2) 0.294(2) 0.9176(18) 0.033(6) Uiso 1 1 d . . . . .
H2 H 0.634(2) 0.227(2) 0.9600(19) 0.035(6) Uiso 1 1 d . . . . .
H3 H 0.400(2) 0.1700(19) 0.6356(16) 0.023(5) Uiso 1 1 d . . . . .
H4 H 0.447(2) 0.059(2) 0.6439(18) 0.031(6) Uiso 1 1 d . . . . .
H5 H 0.856(2) 0.596(2) 0.8968(17) 0.028(5) Uiso 1 1 d . . . . .
H6 H 0.975(3) 0.559(2) 0.8797(19) 0.035(6) Uiso 1 1 d . . . . .
H7 H 0.677(2) 0.476(2) 0.6019(17) 0.031(5) Uiso 1 1 d . . . . .
H8 H 0.764(2) 0.396(2) 0.5720(18) 0.030(5) Uiso 1 1 d . . . . .
H9 H 0.729(2) -0.007(2) 0.5858(18) 0.033(6) Uiso 1 1 d . . . . .
H10 H 0.782(3) 0.091(2) 0.550(2) 0.048(7) Uiso 1 1 d . . . . .
H11 H 1.064(2) 0.144(2) 0.8272(18) 0.034(6) Uiso 1 1 d . . . . .
H12 H 0.982(2) 0.068(2) 0.8653(19) 0.035(6) Uiso 1 1 d . . . . .
H13 H 0.604(3) 0.391(2) 0.763(2) 0.042(7) Uiso 1 1 d . . . . .
H14 H 0.715(2) 0.077(2) 0.8028(18) 0.030(6) Uiso 1 1 d . . . . .
H15 H 0.952(3) 0.322(2) 0.742(2) 0.041(7) Uiso 1 1 d . . . . .
H16 H 0.500(3) 0.531(2) 0.848(2) 0.043(7) Uiso 1 1 d . . . . .
H17 H 0.386(2) 0.455(2) 0.7509(18) 0.030(5) 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 C9 1.6425(17) . ?
S2 C10 1.6467(17) . ?
S3 C11 1.6508(16) . ?
S4 C12 1.6456(18) . ?
O1 Be3 1.566(2) . ?
O1 Be1 1.572(2) . ?
O2 Be2 1.574(2) . ?
O2 Be1 1.590(2) . ?
O3 Be2 1.587(2) . ?
O3 Be3 1.594(2) . ?
N1 C1 1.4838(18) . ?
N1 Be1 1.769(2) . ?
N2 C2 1.486(2) . ?
N2 Be1 1.784(2) . ?
N3 C3 1.4897(19) . ?
N3 Be3 1.789(2) . ?
N4 C4 1.4854(19) . ?
N4 Be3 1.792(2) . ?
N5 C5 1.483(2) . ?
N5 Be2 1.782(2) . ?
N6 C6 1.490(2) . ?
N6 Be2 1.774(2) . ?
N7 C7 1.485(2) . ?
N8 C8 1.463(2) . ?
N9 C9 1.154(2) . ?
N10 C10 1.160(2) . ?
N11 C11 1.165(2) . ?
N12 C12 1.165(2) . ?
C1 C2 1.519(2) . ?
C3 C4 1.516(2) . ?
C5 C6 1.521(2) . ?
C7 C8 1.522(2) . ?

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
Be3 O1 Be1 129.38(12) . . ?
Be2 O2 Be1 127.00(12) . . ?
Be2 O3 Be3 126.38(12) . . ?
C1 N1 Be1 104.09(11) . . ?
C2 N2 Be1 108.25(11) . . ?
C3 N3 Be3 107.49(11) . . ?
C4 N4 Be3 104.29(12) . . ?
C5 N5 Be2 106.82(12) . . ?
C6 N6 Be2 106.80(12) . . ?
N1 C1 C2 106.16(12) . . ?
N2 C2 C1 107.18(12) . . ?
N3 C3 C4 106.81(12) . . ?
N4 C4 C3 105.84(12) . . ?
N5 C5 C6 105.61(13) . . ?
N6 C6 C5 106.76(12) . . ?
N7 C7 C8 112.57(13) . . ?
N8 C8 C7 115.27(14) . . ?
N9 C9 S1 177.52(17) . . ?
N10 C10 S2 178.91(16) . . ?
N11 C11 S3 178.79(15) . . ?
N12 C12 S4 178.97(15) . . ?
O1 Be1 O2 110.69(13) . . ?
O1 Be1 N1 116.52(12) . . ?
O2 Be1 N1 109.95(12) . . ?
O1 Be1 N2 113.74(12) . . ?
O2 Be1 N2 110.96(12) . . ?
N1 Be1 N2 93.96(11) . . ?
O2 Be2 O3 110.00(13) . . ?
O2 Be2 N6 113.19(12) . . ?
O3 Be2 N6 114.15(13) . . ?
O2 Be2 N5 111.16(13) . . ?
O3 Be2 N5 113.05(12) . . ?
N6 Be2 N5 94.56(11) . . ?
O1 Be3 O3 110.99(12) . . ?
O1 Be3 N3 115.43(13) . . ?
O3 Be3 N3 110.96(13) . . ?
O1 Be3 N4 114.41(13) . . ?
O3 Be3 N4 109.85(12) . . ?
N3 Be3 N4 94.13(10) . . ?

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
N7 H7B N9 0.91 1.93 2.816(2) 164.5 . yes
N7 H7C N10 0.91 1.92 2.827(2) 171.5 . yes
N7 H7D N11 0.91 2.24 2.943(2) 133.9 . yes
C1 H1A S3 0.99 3.02 3.5854(17) 117.7 . yes
C2 H2AB S1 0.99 2.97 3.8554(17) 149.3 2_566 yes
C3 H3AB S2 0.99 2.86 3.6003(16) 131.8 2_677 yes
C4 H4A S4 0.99 2.85 3.5527(17) 128.7 1_565 yes
C5 H5A S1 0.99 2.92 3.7775(16) 146.0 2_666 yes
N1 H1 S3 0.90(2) 2.91(2) 3.6124(15) 135.9(17) . yes
N1 H2 N10 0.91(2) 2.50(2) 3.312(2) 148.6(18) 2_667 yes
N1 H2 N11 0.91(2) 2.54(2) 3.1025(19) 120.6(17) 2_667 yes
N2 H3 S4 0.88(2) 2.73(2) 3.5374(14) 153.6(17) 2_656 yes
N2 H4 N12 0.82(2) 2.22(2) 3.012(2) 165(2) . yes
N3 H5 S3 0.90(2) 2.79(2) 3.6801(15) 170.0(17) 2_667 yes
N3 H6 N11 0.88(2) 2.28(2) 3.114(2) 159(2) 1_655 yes
N4 H8 N9 0.86(2) 2.60(2) 3.370(2) 150.4(19) 2_666 yes
N5 H9 S4 0.85(2) 2.91(2) 3.6415(14) 144.7(19) . yes
N5 H10 N12 0.90(3) 2.40(3) 3.093(2) 134(2) 2_656 yes
N6 H11 S3 0.87(2) 2.69(2) 3.5082(14) 157.6(19) 1_655 yes
N6 H12 S2 0.89(2) 2.85(2) 3.5427(14) 134.9(18) 2_667 yes
O1 H13 N8 0.74(3) 2.03(3) 2.7715(18) 173(3) . yes
O2 H14 S2 0.75(2) 2.55(2) 3.2702(11) 162(2) 2_667 yes
O3 H15 S1 0.75(2) 2.57(2) 3.2959(12) 162(2) 2_666 yes
N8 H16 S3 0.86(3) 2.67(3) 3.4420(16) 149(2) 2_667 yes
N8 H17 S1 0.84(2) 2.63(2) 3.4604(15) 171.1(19) 2_566 yes

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2075858'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-04-07 deposited with the CCDC.	2021-04-27 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 H24 Be1 I2 N6'
_chemical_formula_sum            'C3 H12 Be0.50 I N3'
_chemical_formula_weight         221.56

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   11.5044(3)
_cell_length_b                   8.39210(10)
_cell_length_c                   15.9669(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.712(2)
_cell_angle_gamma                90
_cell_volume                     1514.68(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33821
_cell_measurement_theta_min      11.28
_cell_measurement_theta_max      159.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    32.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.0000
_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       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            17984
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.640
_diffrn_reflns_theta_max         78.776
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1626
_reflns_number_gt                1578
_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    ?
_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)+(0.1012P)²+2.7351P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00062(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1626
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
I1 I 0.10632(2) 0.77880(3) 0.65327(2) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.5601(3) 0.8443(4) 0.6777(2) 0.0193(7) Uani 1 1 d . . . . .
N2 N 0.4013(3) 0.6215(4) 0.6779(2) 0.0191(7) Uani 1 1 d . . . . .
N3 N 0.7503(4) 0.6757(5) 0.6107(2) 0.0228(7) Uani 1 1 d . . . . .
C1 C 0.4666(4) 0.8402(5) 0.5994(3) 0.0221(8) Uani 1 1 d . . . . .
C2 C 0.4188(4) 0.6700(5) 0.5911(2) 0.0205(8) Uani 1 1 d . . . . .
C3 C 0.7385(4) 0.6686(5) 0.5176(3) 0.0211(9) Uani 1 1 d . . . . .
Be1 Be 0.500000 0.7316(8) 0.750000 0.0189(15) Uani 1 2 d S T P . .
H1B H 0.632(6) 0.806(8) 0.666(4) 0.021(14) Uiso 1 1 d . . . . .
H1A H 0.579(4) 0.949(7) 0.691(3) 0.016(11) Uiso 1 1 d . . . . .
H2A H 0.412(5) 0.511(8) 0.682(4) 0.032(15) Uiso 1 1 d . . . . .
H2B H 0.336(7) 0.633(12) 0.684(5) 0.06(2) Uiso 1 1 d . . . . .
H1D H 0.498(5) 0.865(7) 0.545(4) 0.022(13) Uiso 1 1 d . . . . .
H1C H 0.403(4) 0.909(6) 0.608(3) 0.005(9) Uiso 1 1 d . . . . .
H2D H 0.480(5) 0.590(8) 0.574(4) 0.029(15) Uiso 1 1 d . . . . .
H2C H 0.352(6) 0.651(8) 0.548(4) 0.035(16) Uiso 1 1 d . . . . .
H3B H 0.832(7) 0.699(8) 0.638(5) 0.027(15) Uiso 1 1 d . . . . .
H3A H 0.735(5) 0.585(9) 0.630(4) 0.031(15) Uiso 1 1 d . . . . .
H3D H 0.792(6) 0.586(8) 0.500(4) 0.029(15) Uiso 1 1 d . . . . .
H3C H 0.657(5) 0.629(7) 0.493(3) 0.017(12) 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
N1 C1 1.491(5) . ?
N1 Be1 1.732(5) . ?
N1 H1B 0.94(7) . ?
N1 H1A 0.92(6) . ?
N2 C2 1.494(5) . ?
N2 Be1 1.727(5) . ?
N2 H2A 0.94(7) . ?
N2 H2B 0.79(8) . ?
N3 C3 1.469(6) . ?
N3 H3B 0.98(8) . ?
N3 H3A 0.86(7) . ?
C1 C2 1.528(5) . ?
C1 H1D 1.02(6) . ?
C1 H1C 0.96(5) . ?
C2 H2D 1.05(6) . ?
C2 H2C 0.95(7) . ?
C3 C3 1.518(8) 7_666 ?
C3 H3D 1.00(7) . ?
C3 H3C 1.00(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 Be1 103.4(3) . . ?
C1 N1 H1B 110(4) . . ?
Be1 N1 H1B 115(4) . . ?
C1 N1 H1A 109(3) . . ?
Be1 N1 H1A 118(3) . . ?
H1B N1 H1A 102(5) . . ?
C2 N2 Be1 106.7(3) . . ?
C2 N2 H2A 108(4) . . ?
Be1 N2 H2A 115(4) . . ?
C2 N2 H2B 112(6) . . ?
Be1 N2 H2B 112(6) . . ?
H2A N2 H2B 103(8) . . ?
C3 N3 H3B 111(4) . . ?
C3 N3 H3A 111(4) . . ?
H3B N3 H3A 105(6) . . ?
N1 C1 C2 106.6(3) . . ?
N1 C1 H1D 113(3) . . ?
C2 C1 H1D 107(3) . . ?
N1 C1 H1C 109(3) . . ?
C2 C1 H1C 108(3) . . ?
H1D C1 H1C 113(4) . . ?
N2 C2 C1 106.4(3) . . ?
N2 C2 H2D 106(3) . . ?
C1 C2 H2D 112(3) . . ?
N2 C2 H2C 113(4) . . ?
C1 C2 H2C 117(4) . . ?
H2D C2 H2C 101(5) . . ?
N3 C3 C3 110.3(5) . 7_666 ?
N3 C3 H3D 112(3) . . ?
C3 C3 H3D 111(4) 7_666 . ?
N3 C3 H3C 108(3) . . ?
C3 C3 H3C 112(3) 7_666 . ?
H3D C3 H3C 104(5) . . ?
N2 Be1 N2 115.3(5) 2_656 . ?
N2 Be1 N1 98.20(17) 2_656 2_656 ?
N2 Be1 N1 116.22(18) . 2_656 ?
N2 Be1 N1 116.21(18) 2_656 . ?
N2 Be1 N1 98.20(17) . . ?
N1 Be1 N1 113.8(5) 2_656 . ?

_refine_diff_density_max         2.327
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.218



