# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1994161'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-04-23 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         ?
_chemical_formula_sum            'C12 H30 Be2 Cl4 N2'
_chemical_formula_weight         362.20

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.0921(14)
_cell_length_b                   14.229(3)
_cell_length_c                   9.4303(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.57(3)
_cell_angle_gamma                90
_cell_volume                     948.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11405
_cell_measurement_theta_min      11.07
_cell_measurement_theta_max      149.83

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.574
_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     1.54186
_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            16595
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.641
_diffrn_reflns_theta_max         74.966
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1926
_reflns_number_gt                1514
_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)+(0.0826P)²+0.4435P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0047(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1926
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1189
_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
Be1 Be 0.4802(5) 0.4898(2) 0.6474(3) 0.0324(7) Uani 1 1 d . . . . .
Cl1 Cl 0.66369(9) 0.42694(4) 0.50924(6) 0.0354(2) Uani 1 1 d . . . . .
Cl2 Cl 0.61971(12) 0.56716(5) 0.78677(7) 0.0469(3) Uani 1 1 d . . . . .
N1 N 0.3277(3) 0.40549(17) 0.7124(2) 0.0379(5) Uani 1 1 d . . . . .
C6 C 0.0850(4) 0.2785(2) 0.6292(4) 0.0508(8) Uani 1 1 d . . . . .
H6A H 0.030046 0.255531 0.536992 0.076 Uiso 1 1 calc R U . A 1
H6B H -0.009372 0.315798 0.674826 0.076 Uiso 1 1 calc R U . A 1
H6C H 0.123811 0.224982 0.690037 0.076 Uiso 1 1 calc R U . A 1
C1A C 0.1380(8) 0.4636(5) 0.7581(6) 0.0400(15) Uani 0.486(6) 1 d . . P B 1
H1AA H 0.060748 0.481167 0.669939 0.048 Uiso 0.486(6) 1 calc R U P B 1
H1AB H 0.061183 0.420316 0.812044 0.048 Uiso 0.486(6) 1 calc R U P B 1
C2A C 0.1756(11) 0.5525(6) 0.8469(8) 0.0442(16) Uani 0.486(6) 1 d . . P B 1
H2AA H 0.055464 0.577769 0.874707 0.066 Uiso 0.486(6) 1 calc R U P B 1
H2AB H 0.237815 0.599402 0.790536 0.066 Uiso 0.486(6) 1 calc R U P B 1
H2AC H 0.257674 0.537167 0.932291 0.066 Uiso 0.486(6) 1 calc R U P B 1
C3A C 0.3989(8) 0.3636(4) 0.8509(5) 0.0369(14) Uani 0.486(6) 1 d . . P B 1
H3AA H 0.302658 0.320411 0.884751 0.044 Uiso 0.486(6) 1 calc R U P B 1
H3AB H 0.422623 0.413890 0.922635 0.044 Uiso 0.486(6) 1 calc R U P B 1
C4A C 0.5807(13) 0.3101(6) 0.8335(10) 0.0363(19) Uani 0.486(6) 1 d . . P B 1
H4AA H 0.628531 0.283769 0.925456 0.054 Uiso 0.486(6) 1 calc R U P B 1
H4AB H 0.675147 0.352897 0.799036 0.054 Uiso 0.486(6) 1 calc R U P B 1
H4AC H 0.555742 0.259051 0.764789 0.054 Uiso 0.486(6) 1 calc R U P B 1
C5A C 0.2506(13) 0.3374(7) 0.6077(9) 0.0377(18) Uani 0.486(6) 1 d . . P B 1
H5A1 H 0.355074 0.293905 0.589791 0.045 Uiso 0.486(6) 1 calc R U P B 1
H5A2 H 0.220389 0.372555 0.518179 0.045 Uiso 0.486(6) 1 calc R U P B 1
C1B C 0.2343(8) 0.4344(4) 0.8318(5) 0.0359(13) Uani 0.514(6) 1 d . . P B 2
H1BA H 0.329808 0.451706 0.909732 0.043 Uiso 0.514(6) 1 calc R U P B 2
H1BB H 0.159589 0.381134 0.865159 0.043 Uiso 0.514(6) 1 calc R U P B 2
C2B C 0.1040(9) 0.5173(5) 0.7988(7) 0.0421(15) Uani 0.514(6) 1 d . . P B 2
H2BA H 0.048686 0.537428 0.885795 0.063 Uiso 0.514(6) 1 calc R U P B 2
H2BB H 0.002806 0.498873 0.727380 0.063 Uiso 0.514(6) 1 calc R U P B 2
H2BC H 0.176302 0.569337 0.761816 0.063 Uiso 0.514(6) 1 calc R U P B 2
C3B C 0.4613(7) 0.3173(3) 0.7568(5) 0.0334(12) Uani 0.514(6) 1 d . . P B 2
H3BA H 0.383244 0.268565 0.798966 0.040 Uiso 0.514(6) 1 calc R U P B 2
H3BB H 0.508250 0.290439 0.669446 0.040 Uiso 0.514(6) 1 calc R U P B 2
C4B C 0.6293(11) 0.3382(6) 0.8607(9) 0.0329(15) Uani 0.514(6) 1 d . . P B 2
H4BA H 0.692904 0.279242 0.889425 0.049 Uiso 0.514(6) 1 calc R U P B 2
H4BB H 0.586250 0.369637 0.944682 0.049 Uiso 0.514(6) 1 calc R U P B 2
H4BC H 0.717812 0.379135 0.815221 0.049 Uiso 0.514(6) 1 calc R U P B 2
C5B C 0.2047(11) 0.3676(6) 0.5859(8) 0.0327(15) Uani 0.514(6) 1 d . . P B 2
H5B1 H 0.285936 0.349465 0.509757 0.039 Uiso 0.514(6) 1 calc R U P B 2
H5B2 H 0.117403 0.417478 0.548139 0.039 Uiso 0.514(6) 1 calc R U P B 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
Be1 N1 1.758(4) . ?
Be1 Cl2 1.926(4) . ?
Be1 Cl1 2.094(3) 3_666 ?
Be1 Cl1 2.112(3) . ?
N1 C1B 1.412(5) . ?
N1 C5A 1.459(10) . ?
N1 C3A 1.487(5) . ?
N1 C5B 1.519(8) . ?
N1 C3B 1.607(5) . ?
N1 C1A 1.665(6) . ?
C6 C5A 1.470(10) . ?
C6 C5B 1.596(9) . ?
C1A C2A 1.528(10) . ?
C3A C4A 1.517(11) . ?
C1B C2B 1.516(8) . ?
C3B C4B 1.510(8) . ?

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
N1 Be1 Cl2 116.68(18) . . ?
N1 Be1 Cl1 110.67(18) . 3_666 ?
Cl2 Be1 Cl1 110.69(17) . 3_666 ?
N1 Be1 Cl1 110.61(19) . . ?
Cl2 Be1 Cl1 110.79(16) . . ?
Cl1 Be1 Cl1 95.39(13) 3_666 . ?
Be1 Cl1 Be1 84.61(13) 3_666 . ?
C5A N1 C3A 114.3(5) . . ?
C1B N1 C5B 116.9(4) . . ?
C1B N1 C3B 108.9(3) . . ?
C5B N1 C3B 102.5(4) . . ?
C5A N1 C1A 103.8(4) . . ?
C3A N1 C1A 101.4(3) . . ?
C1B N1 Be1 114.8(3) . . ?
C5A N1 Be1 115.2(4) . . ?
C3A N1 Be1 113.9(3) . . ?
C5B N1 Be1 107.4(4) . . ?
C3B N1 Be1 104.9(3) . . ?
C1A N1 Be1 106.4(3) . . ?
C2A C1A N1 116.3(5) . . ?
N1 C3A C4A 109.8(5) . . ?
N1 C5A C6 123.1(6) . . ?
N1 C1B C2B 112.3(4) . . ?
C4B C3B N1 115.7(5) . . ?
N1 C5B C6 111.4(5) . . ?

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
C6 H6C^a Cl2 0.98 2.89 3.714(4) 142.6 2_646 yes
C2A^a H2AB^a Cl1 0.98 2.99 3.643(7) 125.2 3_666 yes
C2A^a H2AB^a Cl2 0.98 2.75 3.251(8) 112.3 . yes
C3A^a H3AB^a Cl2 0.99 2.79 3.569(5) 135.6 3_667 yes
C4A^a H4AB^a Cl1 0.98 2.92 3.571(10) 124.4 . yes
C5A^a H5A2^a Cl1 0.99 2.99 3.597(10) 121.0 3_666 yes
C1B^b H1BA^b Cl2 0.99 2.87 3.663(5) 137.8 3_667 yes
C2B^b H2BB^b Cl2 0.98 2.98 3.500(6) 114.3 1_455 yes
C2B^b H2BC^b Cl1 0.98 2.88 3.542(6) 125.7 3_666 yes
C3B^b H3BA^b Cl2 0.99 2.98 3.624(5) 123.9 2_646 yes
C3B^b H3BB^b Cl1 0.99 2.75 3.237(5) 111.2 . yes
C4B^b H4BC^b Cl1 0.98 2.96 3.573(9) 121.7 . yes
C4B^b H4BC^b Cl2 0.98 2.77 3.332(8) 116.9 . yes
C5B^b H5B1^b Cl1 0.99 2.90 3.494(8) 119.6 . yes

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1994162'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-04-23 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         'C12 H30 Be2 Br4 N2'
_chemical_formula_sum            'C6 H15 Be Br2 N'
_chemical_formula_weight         270.02

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      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                   7.8122(3)
_cell_length_b                   9.8904(3)
_cell_length_c                   13.0159(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.991(3)
_cell_angle_gamma                90
_cell_volume                     1003.24(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18876
_cell_measurement_theta_min      6.81
_cell_measurement_theta_max      160.18

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    9.704
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0274
_exptl_absorpt_correction_T_max  0.1105
_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            9510
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.623
_diffrn_reflns_theta_max         78.892
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2138
_reflns_number_gt                2107
_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)+(0.0312P)²+0.6501P] 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       0.00055(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2138
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0527
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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 0.30463(2) 0.22484(2) 0.45985(2) 0.02358(8) Uani 1 1 d . . . . .
Br2 Br 0.41103(2) 0.52212(2) 0.61349(2) 0.02162(8) Uani 1 1 d . . . . .
N1 N 0.6782(2) 0.27022(15) 0.59084(12) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.7219(3) 0.1353(2) 0.54489(15) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.7905(3) 0.1419(2) 0.43866(16) 0.0275(4) Uani 1 1 d . . . . .
C3 C 0.8324(2) 0.3634(2) 0.59646(16) 0.0237(4) Uani 1 1 d . . . . .
C4 C 0.9888(3) 0.3150(2) 0.66296(17) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.6342(3) 0.2442(2) 0.70043(15) 0.0238(4) Uani 1 1 d . . . . .
C6 C 0.4697(3) 0.1660(2) 0.71398(16) 0.0285(4) Uani 1 1 d . . . . .
Be1 Be 0.5063(3) 0.3496(2) 0.51999(18) 0.0211(4) Uani 1 1 d . . . . .
H1A H 0.800(4) 0.093(3) 0.590(2) 0.034(7) Uiso 1 1 d . . . . .
H1B H 0.615(3) 0.079(3) 0.5427(19) 0.023(6) Uiso 1 1 d . . . . .
H2B H 0.902(4) 0.185(3) 0.438(2) 0.048(8) Uiso 1 1 d . . . . .
H2C H 0.806(4) 0.049(3) 0.413(2) 0.036(7) Uiso 1 1 d . . . . .
H2A H 0.713(3) 0.185(3) 0.388(2) 0.029(6) Uiso 1 1 d . . . . .
H3B H 0.866(3) 0.373(3) 0.527(2) 0.027(6) Uiso 1 1 d . . . . .
H3A H 0.797(3) 0.449(3) 0.6216(19) 0.018(5) Uiso 1 1 d . . . . .
H4C H 1.028(3) 0.228(3) 0.642(2) 0.030(7) Uiso 1 1 d . . . . .
H4B H 1.081(4) 0.379(3) 0.653(2) 0.039(7) Uiso 1 1 d . . . . .
H4A H 0.968(4) 0.308(3) 0.734(2) 0.038(7) Uiso 1 1 d . . . . .
H5B H 0.726(4) 0.196(3) 0.732(2) 0.033(7) Uiso 1 1 d . . . . .
H5A H 0.633(3) 0.331(3) 0.7363(19) 0.024(6) Uiso 1 1 d . . . . .
H6A H 0.458(4) 0.150(3) 0.786(2) 0.047(8) Uiso 1 1 d . . . . .
H6B H 0.371(4) 0.212(3) 0.685(2) 0.041(8) Uiso 1 1 d . . . . .
H6C H 0.471(3) 0.082(3) 0.681(2) 0.034(7) 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
Br1 Be1 2.108(2) . ?
Br2 Be1 2.252(2) . ?
Br2 Be1 2.281(2) 3_666 ?
N1 C1 1.511(2) . ?
N1 C5 1.512(2) . ?
N1 C3 1.515(2) . ?
N1 Be1 1.760(3) . ?
C1 C2 1.519(3) . ?
C3 C4 1.525(3) . ?
C5 C6 1.521(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Be1 Br2 Be1 83.58(9) . 3_666 ?
C1 N1 C5 107.19(14) . . ?
C1 N1 C3 110.84(15) . . ?
C5 N1 C3 106.86(14) . . ?
C1 N1 Be1 111.82(14) . . ?
C5 N1 Be1 110.79(14) . . ?
C3 N1 Be1 109.21(14) . . ?
N1 C1 C2 115.23(16) . . ?
N1 C3 C4 116.08(16) . . ?
N1 C5 C6 116.43(16) . . ?
N1 Be1 Br1 117.17(13) . . ?
N1 Be1 Br2 108.88(12) . . ?
Br1 Be1 Br2 112.17(11) . . ?
N1 Be1 Br2 113.65(13) . 3_666 ?
Br1 Be1 Br2 106.65(10) . 3_666 ?
Br2 Be1 Br2 96.42(9) . 3_666 ?

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
C1 H1B Br1 1.00(3) 2.96(2) 3.483(2) 113.4(17) . yes
C1 H1B Br1 1.00(3) 3.07(3) 3.569(2) 112.0(16) 3_656 yes
C2 H2B Br1 0.97(3) 3.16(3) 4.090(2) 160(2) 1_655 yes
C2 H2A Br2 0.96(3) 3.06(3) 3.719(2) 127.3(19) 3_666 yes
C3 H3B Br2 0.96(3) 2.93(2) 3.412(2) 112.7(17) 3_666 yes
C3 H3A Br2 0.96(3) 3.09(2) 3.667(2) 120.3(16) . yes
C4 H4B Br2 0.97(3) 3.02(3) 3.973(2) 168(2) 1_655 yes
C5 H5B Br1 0.94(3) 3.09(3) 3.5555(19) 113(2) 4_666 yes
C6 H6B Br1 0.95(3) 2.95(3) 3.514(2) 120(2) . yes

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.399
_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_3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1994163'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-04-23 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         'C12 H31 Be Cl3 N2'
_chemical_formula_sum            'C12 H31 Be Cl3 N2'
_chemical_formula_weight         318.75

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2229(3)
_cell_length_b                   10.8012(3)
_cell_length_c                   13.2687(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.653(2)
_cell_angle_gamma                90
_cell_volume                     1749.88(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20541
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      79.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.613
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1095
_exptl_absorpt_correction_T_max  0.5363
_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 ?
_diffrn_reflns_number            19102
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.620
_diffrn_reflns_theta_max         78.622
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3729
_reflns_number_gt                2973
_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)+(0.0546P)²] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3729
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.65021(3) 0.40904(4) 0.18359(3) 0.02229(11) Uani 1 1 d . . . . .
Cl2 Cl 0.68221(3) 0.58285(4) 0.38654(3) 0.02385(11) Uani 1 1 d . . . . .
H2 H 0.6667(16) 0.215(2) 0.2953(15) 0.029(6) Uiso 1 1 d . . . . .
Cl3 Cl 0.83761(3) 0.32786(4) 0.35212(3) 0.02381(11) Uani 1 1 d . . . . .
N1 N 0.86162(11) 0.57840(13) 0.23158(9) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.62632(11) 0.14782(14) 0.30590(10) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.79635(13) 0.66149(15) 0.15960(12) 0.0210(3) Uani 1 1 d . . . . .
H1A H 0.745006 0.710299 0.199319 0.025 Uiso 1 1 calc R U . . .
H1AB H 0.751643 0.608199 0.113063 0.025 Uiso 1 1 calc R U . . .
C2 C 0.86009(14) 0.75095(17) 0.09652(13) 0.0261(4) Uani 1 1 d . . . . .
H2A H 0.808890 0.800834 0.054509 0.039 Uiso 1 1 calc R U . . .
H2B H 0.908153 0.704319 0.053207 0.039 Uiso 1 1 calc R U . . .
H2C H 0.904392 0.805481 0.141100 0.039 Uiso 1 1 calc R U . . .
C3 C 0.94781(13) 0.50873(16) 0.17764(12) 0.0215(3) Uani 1 1 d . . . . .
H3A H 0.987131 0.453791 0.226833 0.026 Uiso 1 1 calc R U . . .
H3AB H 1.001561 0.569078 0.153345 0.026 Uiso 1 1 calc R U . . .
C4 C 0.90610(15) 0.43091(17) 0.08876(13) 0.0264(4) Uani 1 1 d . . . . .
H4A H 0.967827 0.388663 0.059051 0.040 Uiso 1 1 calc R U . . .
H4B H 0.869553 0.484482 0.037982 0.040 Uiso 1 1 calc R U . . .
H4C H 0.853966 0.369309 0.111822 0.040 Uiso 1 1 calc R U . . .
C5 C 0.92066(13) 0.66086(15) 0.30841(12) 0.0210(3) Uani 1 1 d . . . . .
H5A H 0.866935 0.718918 0.335940 0.025 Uiso 1 1 calc R U . . .
H5AB H 0.975371 0.710787 0.273581 0.025 Uiso 1 1 calc R U . . .
C6 C 0.97869(14) 0.59294(17) 0.39589(12) 0.0238(3) Uani 1 1 d . . . . .
H6A H 1.015802 0.653013 0.441025 0.036 Uiso 1 1 calc R U . . .
H6B H 1.032743 0.535646 0.369805 0.036 Uiso 1 1 calc R U . . .
H6C H 0.924912 0.546370 0.433213 0.036 Uiso 1 1 calc R U . . .
C7 C 0.60946(15) 0.09009(18) 0.20278(12) 0.0264(4) Uani 1 1 d . . . . .
H7A H 0.565192 0.013854 0.208411 0.032 Uiso 1 1 calc R U . . .
H7AB H 0.567870 0.148307 0.157922 0.032 Uiso 1 1 calc R U . . .
C8 C 0.71608(18) 0.0583(2) 0.15613(15) 0.0382(5) Uani 1 1 d . . . . .
H8A H 0.701539 0.031458 0.086242 0.057 Uiso 1 1 calc R U . . .
H8B H 0.752423 -0.008645 0.194659 0.057 Uiso 1 1 calc R U . . .
H8C H 0.763585 0.131425 0.157186 0.057 Uiso 1 1 calc R U . . .
C9 C 0.51825(14) 0.19112(18) 0.34269(13) 0.0260(4) Uani 1 1 d . . . . .
H9A H 0.472783 0.117994 0.357272 0.031 Uiso 1 1 calc R U . . .
H9AB H 0.479456 0.239051 0.288410 0.031 Uiso 1 1 calc R U . . .
C10 C 0.52996(17) 0.27094(19) 0.43675(14) 0.0330(4) Uani 1 1 d . . . . .
H10A H 0.458184 0.304304 0.452537 0.049 Uiso 1 1 calc R U . . .
H10B H 0.580451 0.339362 0.424980 0.049 Uiso 1 1 calc R U . . .
H10C H 0.558794 0.220677 0.493449 0.049 Uiso 1 1 calc R U . . .
C11 C 0.69051(14) 0.06773(17) 0.38030(13) 0.0254(4) Uani 1 1 d . . . . .
H11A H 0.696534 0.111135 0.446035 0.030 Uiso 1 1 calc R U . . .
H11B H 0.765542 0.057053 0.356592 0.030 Uiso 1 1 calc R U . . .
C12 C 0.64094(18) -0.05887(19) 0.39594(16) 0.0376(5) Uani 1 1 d . . . . .
H12A H 0.686594 -0.105101 0.445578 0.056 Uiso 1 1 calc R U . . .
H12B H 0.637094 -0.103978 0.331793 0.056 Uiso 1 1 calc R U . . .
H12C H 0.567042 -0.049500 0.420592 0.056 Uiso 1 1 calc R U . . .
Be0I Be 0.76311(17) 0.4787(2) 0.28944(15) 0.0208(4) Uani 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
Cl1 Be0I 2.065(2) . ?
Cl2 Be0I 2.006(2) . ?
Cl3 Be0I 2.026(2) . ?
N1 C3 1.5028(19) . ?
N1 C1 1.5111(19) . ?
N1 C5 1.512(2) . ?
N1 Be0I 1.812(2) . ?
N2 C9 1.504(2) . ?
N2 C11 1.506(2) . ?
N2 C7 1.509(2) . ?
C1 C2 1.517(2) . ?
C3 C4 1.517(2) . ?
C5 C6 1.521(2) . ?
C7 C8 1.508(3) . ?
C9 C10 1.518(2) . ?
C11 C12 1.514(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C1 110.95(11) . . ?
C3 N1 C5 107.03(12) . . ?
C1 N1 C5 107.33(13) . . ?
C3 N1 Be0I 113.46(13) . . ?
C1 N1 Be0I 106.21(12) . . ?
C5 N1 Be0I 111.74(11) . . ?
C9 N2 C11 113.87(13) . . ?
C9 N2 C7 109.74(13) . . ?
C11 N2 C7 113.72(14) . . ?
N1 C1 C2 117.22(13) . . ?
N1 C3 C4 115.46(13) . . ?
N1 C5 C6 114.94(14) . . ?
C8 C7 N2 112.45(15) . . ?
N2 C9 C10 113.13(14) . . ?
N2 C11 C12 114.16(14) . . ?
N1 Be0I Cl2 107.19(12) . . ?
N1 Be0I Cl3 110.92(11) . . ?
Cl2 Be0I Cl3 114.39(10) . . ?
N1 Be0I Cl1 111.38(11) . . ?
Cl2 Be0I Cl1 107.91(10) . . ?
Cl3 Be0I Cl1 105.07(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
N2 H2 Cl1 0.90(2) 2.57(2) 3.2747(15) 136.5(17) . yes
N2 H2 Cl3 0.90(2) 2.50(2) 3.2682(15) 143.8(18) . yes
C1 H1A Cl2 0.99 2.97 3.4819(16) 113.1 . yes
C1 H1AB Cl1 0.99 2.67 3.2833(17) 120.1 . yes
C2 H2A Cl2 0.98 2.94 3.8925(18) 165.3 4_575 yes
C3 H3A Cl3 0.99 2.87 3.3585(17) 111.3 . yes
C4 H4C Cl1 0.98 2.74 3.4331(18) 128.1 . yes
C6 H6C Cl3 0.98 2.79 3.3787(18) 119.6 . yes
C8 H8A Cl2 0.98 2.92 3.893(2) 170.5 4_565 yes
C9 H9A Cl1 0.99 2.75 3.6848(19) 157.3 2_645 yes
C10 H10B Cl2 0.98 2.96 3.921(2) 165.7 . yes
C12 H12C Cl1 0.98 2.97 3.681(2) 130.3 2_645 yes

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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 1994166'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-04-23 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         C28
_chemical_formula_sum            'C14 H34 Be1.50 Cl7 N2'
_chemical_formula_weight         492.09

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'
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      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -4'

_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'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   14.0352(2)
_cell_length_b                   14.0352(2)
_cell_length_c                   12.0689(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2377.41(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    58556
_cell_measurement_theta_min      6.30
_cell_measurement_theta_max      159.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    7.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0115
_exptl_absorpt_correction_T_max  0.0357
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29421
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.149
_diffrn_reflns_theta_max         78.613
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5097
_reflns_number_gt                5025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.996

_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    ?
_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)+(0.0650P)²+0.5609P] 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_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5097
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.500000 1.000000 -0.15259(8) 0.0313(2) Uani 1 2 d S T P A 1
C16 C 0.70170(18) 0.6746(2) 0.8398(2) 0.0503(8) Uani 0.758(5) 1 d . . P B 1
H16A H 0.748922 0.628448 0.813267 0.075 Uiso 0.758(5) 1 calc R U P B 1
H16B H 0.639285 0.643596 0.845146 0.075 Uiso 0.758(5) 1 calc R U P B 1
H16C H 0.720689 0.698156 0.912933 0.075 Uiso 0.758(5) 1 calc R U P B 1
Cl2 Cl 0.30689(5) 0.91675(5) -0.02575(7) 0.02705(16) Uani 1 1 d . . . A 1
Cl3 Cl 0.51018(5) 0.79275(5) -0.02169(7) 0.03158(17) Uani 1 1 d . . . A 1
Cl4 Cl 0.500000 1.000000 0.11022(8) 0.0275(2) Uani 1 2 d S T P A 1
Cl5 Cl 0.59024(5) 0.57639(5) 0.59781(6) 0.02589(16) Uani 1 1 d . . . C 1
Cl6 Cl 0.89774(5) 0.94194(5) 0.40138(6) 0.02431(15) Uani 1 1 d . . . D 1
N1 N 0.67670(18) 0.71937(19) 0.2623(2) 0.0234(5) Uani 1 1 d . . . E 1
N2 N 0.78757(17) 0.82033(17) 0.7449(2) 0.0208(5) Uani 1 1 d . . . B 1
C4 C 0.74483(14) 0.87745(14) 0.15840(18) 0.0446(6) Uani 0.632(5) 1 d . . P E 1
H4A H 0.724054 0.852152 0.086676 0.067 Uiso 0.632(5) 1 calc R U P E 1
H4B H 0.804846 0.912194 0.148963 0.067 Uiso 0.632(5) 1 calc R U P E 1
H4C H 0.696079 0.920723 0.187499 0.067 Uiso 0.632(5) 1 calc R U P E 1
C1 C 0.6622(2) 0.6672(2) 0.1522(2) 0.0247(6) Uani 1 1 d . . . E 1
H1A H 0.723241 0.637184 0.130491 0.030 Uiso 1 1 calc R U . E 1
H1B H 0.645827 0.714681 0.094605 0.030 Uiso 1 1 calc R U . E 1
C2 C 0.5847(2) 0.5904(2) 0.1539(3) 0.0266(6) Uani 1 1 d . . . E 1
H2A H 0.563224 0.577706 0.078050 0.040 Uiso 0.5 1 calc R U P E 1
H2B H 0.530718 0.612464 0.198549 0.040 Uiso 0.5 1 calc R U P E 1
H2C H 0.610546 0.531742 0.186203 0.040 Uiso 0.5 1 calc R U P E 1
H2D H 0.573101 0.570235 0.230484 0.040 Uiso 0.5 1 calc R U P E 1
H2E H 0.605607 0.535478 0.109986 0.040 Uiso 0.5 1 calc R U P E 1
H2F H 0.525779 0.616199 0.122332 0.040 Uiso 0.5 1 calc R U P E 1
C3 C 0.7614(2) 0.7856(2) 0.2491(3) 0.0259(6) Uani 1 1 d . . . E 1
H3A H 0.816780 0.747608 0.224033 0.031 Uiso 1 1 calc R U . E 1
H3B H 0.777400 0.812487 0.322615 0.031 Uiso 1 1 calc R U . E 1
C5 C 0.5864(2) 0.7734(2) 0.2881(3) 0.0294(6) Uani 1 1 d . . . E 1
H5A H 0.534631 0.726950 0.301786 0.035 Uiso 1 1 calc R U . E 1
H5B H 0.568423 0.811526 0.222356 0.035 Uiso 1 1 calc R U . E 1
C6 C 0.59480(9) 0.84867(9) 0.40136(12) 0.0416(4) Uani 0.368(5) 1 d . . P E 1
H6A H 0.585054 0.812051 0.469556 0.062 Uiso 0.368(5) 1 calc R U P E 1
H6B H 0.546026 0.898410 0.395821 0.062 Uiso 0.368(5) 1 calc R U P E 1
H6C H 0.658078 0.878172 0.402785 0.062 Uiso 0.368(5) 1 calc R U P E 1
C7 C 0.6966(2) 0.6499(2) 0.3563(3) 0.0297(6) Uani 1 1 d . . . E 1
H7A H 0.638894 0.610795 0.368843 0.036 Uiso 1 1 calc R U . E 1
H7B H 0.708703 0.686763 0.424787 0.036 Uiso 1 1 calc R U . E 1
C8 C 0.7855(3) 0.5799(2) 0.3348(3) 0.0345(8) Uani 1 1 d . . . E 1
H8A H 0.793930 0.537949 0.399025 0.052 Uiso 0.5 1 calc R U P E 1
H8B H 0.843388 0.617753 0.323781 0.052 Uiso 0.5 1 calc R U P E 1
H8C H 0.773333 0.541286 0.268665 0.052 Uiso 0.5 1 calc R U P E 1
H8D H 0.813170 0.593376 0.261955 0.052 Uiso 0.5 1 calc R U P E 1
H8E H 0.763713 0.513572 0.337200 0.052 Uiso 0.5 1 calc R U P E 1
H8F H 0.833768 0.590040 0.392316 0.052 Uiso 0.5 1 calc R U P E 1
C9 C 0.7825(2) 0.8870(2) 0.6459(3) 0.0264(6) Uani 1 1 d . . . B 1
H9A H 0.773603 0.848379 0.578104 0.032 Uiso 1 1 calc R U . B 1
H9B H 0.844306 0.920555 0.639003 0.032 Uiso 1 1 calc R U . B 1
C10 C 0.6981(2) 0.9660(2) 0.6519(2) 0.0245(6) Uani 1 1 d . . . B 1
H10A H 0.701500 1.007411 0.586594 0.037 Uiso 0.5 1 calc R U P B 1
H10B H 0.705692 1.004510 0.719061 0.037 Uiso 0.5 1 calc R U P B 1
H10C H 0.636154 0.933835 0.653578 0.037 Uiso 0.5 1 calc R U P B 1
H10D H 0.660731 0.956426 0.719561 0.037 Uiso 0.5 1 calc R U P B 1
H10E H 0.656539 0.959328 0.587094 0.037 Uiso 0.5 1 calc R U P B 1
H10F H 0.726076 1.030003 0.652578 0.037 Uiso 0.5 1 calc R U P B 1
C11 C 0.8011(2) 0.8752(2) 0.8529(3) 0.0237(6) Uani 1 1 d . . . B 1
H11A H 0.805558 0.828706 0.914417 0.028 Uiso 1 1 calc R U . B 1
H11B H 0.743629 0.914533 0.865950 0.028 Uiso 1 1 calc R U . B 1
C12 C 0.8908(2) 0.9417(2) 0.8573(3) 0.0250(6) Uani 1 1 d . . . B 1
H12A H 0.892236 0.975460 0.928363 0.037 Uiso 0.5 1 calc R U P B 1
H12B H 0.887581 0.988114 0.796693 0.037 Uiso 0.5 1 calc R U P B 1
H12C H 0.948663 0.903216 0.849507 0.037 Uiso 0.5 1 calc R U P B 1
H12D H 0.926751 0.935733 0.788013 0.037 Uiso 0.5 1 calc R U P B 1
H12E H 0.931406 0.923079 0.919682 0.037 Uiso 0.5 1 calc R U P B 1
H12F H 0.870323 1.007977 0.866868 0.037 Uiso 0.5 1 calc R U P B 1
C13 C 0.8733(2) 0.7563(2) 0.7297(3) 0.0252(6) Uani 1 1 d . . . B 1
H13A H 0.884258 0.720221 0.798995 0.030 Uiso 1 1 calc R U . B 1
H13B H 0.930223 0.796405 0.716217 0.030 Uiso 1 1 calc R U . B 1
C14 C 0.86072(8) 0.67585(8) 0.62004(9) 0.0391(3) Uani 0.242(5) 1 d . . P B 1
H14A H 0.796551 0.648355 0.621551 0.059 Uiso 0.242(5) 1 calc R U P B 1
H14B H 0.908016 0.624888 0.627497 0.059 Uiso 0.242(5) 1 calc R U P B 1
H14C H 0.870522 0.709216 0.549623 0.059 Uiso 0.242(5) 1 calc R U P B 1
C15 C 0.6954(2) 0.7633(2) 0.7534(3) 0.0248(6) Uani 1 1 d . . . B 1
H15A H 0.678839 0.738487 0.679058 0.030 Uiso 1 1 calc R U . B 1
H15B H 0.643437 0.806486 0.777058 0.030 Uiso 1 1 calc R U . B 1
Be1 Be 0.4474(3) 0.9176(3) -0.0221(4) 0.0259(7) Uani 1 1 d . . . A 1
Be2 Be 0.500000 0.500000 0.500000 0.0223(14) Uani 1 4 d S T P C 1
Be3 Be 1.000000 1.000000 0.500000 0.0227(14) Uani 1 4 d S T P D 1
Cl7 Cl 0.74483(14) 0.87745(14) 0.15840(18) 0.0446(6) Uani 0.368(5) 1 d . . P E
2
Cl8 Cl 0.59480(9) 0.84867(9) 0.40136(12) 0.0416(4) Uani 0.632(5) 1 d . . P E 2
Cl9 Cl 0.86072(8) 0.67585(8) 0.62004(9) 0.0391(3) Uani 0.758(5) 1 d . . P B 2
Cl10 Cl 0.70170(18) 0.6746(2) 0.8398(2) 0.0503(8) Uani 0.242(5) 1 d . . P B 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
Cl1 Be1 2.089(4) . ?
Cl1 Be1 2.089(4) 2_675 ?
C16 C15 1.627(4) . ?
Cl2 Be1 1.973(4) . ?
Cl3 Be1 1.961(4) . ?
Cl4 Be1 2.106(4) . ?
Cl4 Be1 2.106(4) 2_675 ?
Cl5 Be2 2.0364(7) . ?
Cl6 Be3 2.0349(6) . ?
N1 C5 1.509(4) . ?
N1 C3 1.517(4) . ?
N1 C7 1.521(4) . ?
N1 C1 1.531(4) . ?
N2 C13 1.513(4) . ?
N2 C9 1.520(4) . ?
N2 C15 1.524(4) . ?
N2 C11 1.525(4) . ?
C4 C3 1.707(4) . ?
C1 C2 1.532(4) . ?
C5 C6 1.732(4) . ?
C7 C8 1.610(5) . ?
C9 C10 1.624(4) . ?
C11 C12 1.569(4) . ?
C13 C14 1.749(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Be1 Cl1 Be1 82.1(2) . 2_675 ?
Be1 Cl4 Be1 81.3(2) . 2_675 ?
C5 N1 C3 111.8(2) . . ?
C5 N1 C7 108.8(3) . . ?
C3 N1 C7 109.1(2) . . ?
C5 N1 C1 107.9(2) . . ?
C3 N1 C1 107.8(2) . . ?
C7 N1 C1 111.4(2) . . ?
C13 N2 C9 107.9(2) . . ?
C13 N2 C15 111.8(2) . . ?
C9 N2 C15 109.7(2) . . ?
C13 N2 C11 107.7(2) . . ?
C9 N2 C11 111.5(2) . . ?
C15 N2 C11 108.2(2) . . ?
N1 C1 C2 114.8(2) . . ?
N1 C3 C4 115.0(2) . . ?
N1 C5 C6 114.4(2) . . ?
N1 C7 C8 114.4(3) . . ?
N2 C9 C10 114.8(2) . . ?
N2 C11 C12 115.4(2) . . ?
N2 C13 C14 113.3(2) . . ?
N2 C15 C16 113.5(2) . . ?
Cl3 Be1 Cl2 116.4(2) . . ?
Cl3 Be1 Cl1 109.78(19) . . ?
Cl2 Be1 Cl1 109.9(2) . . ?
Cl3 Be1 Cl4 109.4(2) . . ?
Cl2 Be1 Cl4 111.73(19) . . ?
Cl1 Be1 Cl4 98.26(17) . . ?
Cl5 Be2 Cl5 109.63(2) . 3_566 ?
Cl5 Be2 Cl5 109.63(2) . 4_656 ?
Cl5 Be2 Cl5 109.15(4) 3_566 4_656 ?
Cl5 Be2 Cl5 109.15(4) . 2_665 ?
Cl5 Be2 Cl5 109.63(2) 3_566 2_665 ?
Cl5 Be2 Cl5 109.63(2) 4_656 2_665 ?
Cl6 Be3 Cl6 110.01(2) 3_576 2_775 ?
Cl6 Be3 Cl6 108.40(4) 3_576 4_756 ?
Cl6 Be3 Cl6 110.01(2) 2_775 4_756 ?
Cl6 Be3 Cl6 110.01(2) 3_576 . ?
Cl6 Be3 Cl6 108.40(4) 2_775 . ?
Cl6 Be3 Cl6 110.01(2) 4_756 . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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 1994164'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-04-23 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         ?
_chemical_formula_sum            'C6 H15 Be I2 N'
_chemical_formula_weight         364.00

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           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                   7.55750(10)
_cell_length_b                   11.6638(2)
_cell_length_c                   13.2585(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.3330(10)
_cell_angle_gamma                90
_cell_volume                     1156.39(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47007
_cell_measurement_theta_min      7.58
_cell_measurement_theta_max      159.21

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    42.248
_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  0.0003
_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            32549
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.074
_diffrn_reflns_theta_max         79.606
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2504
_reflns_number_gt                2406
_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)+(0.0686P)²+2.5271P] 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         2504
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
I1 I 0.27384(3) 0.90891(2) 0.58147(2) 0.02487(12) Uani 1 1 d . . . . .
I2 I 0.36634(4) 0.58146(2) 0.64138(3) 0.03813(13) Uani 1 1 d . . . . .
N1 N 0.6592(4) 0.8079(3) 0.7237(2) 0.0199(6) Uani 1 1 d . . . . .
C1 C 0.6263(5) 0.8947(4) 0.8029(3) 0.0239(8) Uani 1 1 d . . . . .
H1A H 0.565497 0.962207 0.768411 0.029 Uiso 1 1 calc R U . . .
H1AB H 0.742798 0.920625 0.839755 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5132(6) 0.8482(4) 0.8797(3) 0.0301(9) Uani 1 1 d . . . . .
H2A H 0.481727 0.910898 0.923002 0.045 Uiso 1 1 calc R U . . .
H2B H 0.581209 0.789851 0.922204 0.045 Uiso 1 1 calc R U . . .
H2C H 0.403774 0.813844 0.843444 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7640(5) 0.7066(4) 0.7720(3) 0.0238(7) Uani 1 1 d . . . . .
H3A H 0.774230 0.649017 0.718282 0.029 Uiso 1 1 calc R U . . .
H3AB H 0.695205 0.671061 0.821922 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9507(6) 0.7339(4) 0.8258(3) 0.0324(9) Uani 1 1 d . . . . .
H4A H 1.009789 0.662959 0.851973 0.049 Uiso 1 1 calc R U . . .
H4B H 0.942394 0.786535 0.882544 0.049 Uiso 1 1 calc R U . . .
H4C H 1.020312 0.769951 0.777513 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7603(5) 0.8666(4) 0.6481(3) 0.0237(7) Uani 1 1 d . . . . .
H5A H 0.875533 0.895380 0.684220 0.028 Uiso 1 1 calc R U . . .
H5AB H 0.690318 0.933358 0.618522 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7962(6) 0.7874(4) 0.5629(3) 0.0297(9) Uani 1 1 d . . . . .
H6A H 0.839011 0.832332 0.508831 0.045 Uiso 1 1 calc R U . . .
H6B H 0.685595 0.747566 0.535166 0.045 Uiso 1 1 calc R U . . .
H6C H 0.887270 0.730983 0.589492 0.045 Uiso 1 1 calc R U . . .
Be1 Be 0.4555(7) 0.7673(5) 0.6581(4) 0.0239(10) Uani 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
I1 Be1 2.289(6) . ?
I2 Be1 2.272(6) . ?
N1 C1 1.505(5) . ?
N1 C5 1.509(5) . ?
N1 C3 1.513(5) . ?
N1 Be1 1.721(6) . ?
C1 C2 1.521(6) . ?
C3 C4 1.519(6) . ?
C5 C6 1.514(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 C5 108.0(3) . . ?
C1 N1 C3 111.1(3) . . ?
C5 N1 C3 110.5(3) . . ?
C1 N1 Be1 108.2(3) . . ?
C5 N1 Be1 106.9(3) . . ?
C3 N1 Be1 112.0(3) . . ?
N1 C1 C2 113.1(3) . . ?
N1 C3 C4 115.4(3) . . ?
N1 C5 C6 112.5(3) . . ?
N1 Be1 I2 122.9(3) . . ?
N1 Be1 I1 117.4(3) . . ?
I2 Be1 I1 119.7(2) . . ?

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
C1 H1A I1 0.99 3.13 3.671(4) 115.8 . yes
C2 H2A I2 0.98 3.31 3.934(4) 123.3 2_556 yes
C2 H2B I1 0.98 3.33 4.301(4) 173.5 4_676 yes
C5 H5AB I1 0.99 3.13 3.687(4) 117.2 . yes
C5 H5AB I1 0.99 3.27 3.995(4) 131.4 3_676 yes
C6 H6A I1 0.98 3.31 4.025(5) 131.1 3_676 yes

_refine_diff_density_max         1.018
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.237

####################################################################### 
# 
# 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 1994165'
loop_
_audit_author_name
_audit_author_address
'Matthias Mueller'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-04-23 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         ?
_chemical_formula_sum            'C7 H17 Be Cl4 N'
_chemical_formula_weight         266.02

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      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                   11.0572(3)
_cell_length_b                   8.7404(2)
_cell_length_c                   13.0930(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.947(2)
_cell_angle_gamma                90
_cell_volume                     1264.63(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22788
_cell_measurement_theta_min      10.12
_cell_measurement_theta_max      152.30

_exptl_crystal_description       column
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    8.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_T_max  0.0351
_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            15955
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.326
_diffrn_reflns_theta_max         75.694
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2596
_reflns_number_gt                2423
_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)+(0.0688P)²+2.3780P] 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         2596
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Cl1 Cl 0.58541(8) 0.72487(10) 0.36444(6) 0.0417(2) Uani 1 1 d . . . . .
N1 N 0.4992(2) 0.4761(3) 0.26188(17) 0.0224(5) Uani 1 1 d . . . . .
Be1 Be 0.8791(3) 0.5343(4) 0.5167(3) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.4749(3) 0.6433(3) 0.2814(2) 0.0248(6) Uani 1 1 d . . . . .
H1A H 0.394394 0.654324 0.311510 0.030 Uiso 1 1 calc R U . . .
H1AB H 0.473169 0.699276 0.215630 0.030 Uiso 1 1 calc R U . . .
Cl2 Cl 0.97279(6) 0.50648(8) 0.38116(5) 0.02636(19) Uani 1 1 d . . . . .
C2 C 0.6257(3) 0.4508(3) 0.2225(2) 0.0276(6) Uani 1 1 d . . . . .
H2A H 0.631051 0.345005 0.196045 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.685065 0.460652 0.280405 0.033 Uiso 1 1 calc R U . . .
Cl3 Cl 0.82228(6) 0.74654(7) 0.53204(5) 0.02833(19) Uani 1 1 d . . . . .
C3 C 0.6615(3) 0.5643(4) 0.1363(2) 0.0285(6) Uani 1 1 d . . . . .
H3A H 0.739754 0.534066 0.109740 0.043 Uiso 1 1 calc R U . . .
H3B H 0.667361 0.668123 0.164211 0.043 Uiso 1 1 calc R U . . .
H3C H 0.599672 0.561739 0.080831 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4071(3) 0.4225(3) 0.1801(2) 0.0253(6) Uani 1 1 d . . . . .
H4A H 0.424596 0.314573 0.163103 0.030 Uiso 1 1 calc R U . . .
H4AB H 0.417515 0.484046 0.117577 0.030 Uiso 1 1 calc R U . . .
Cl4 Cl 0.75656(6) 0.37210(7) 0.52636(5) 0.02607(19) Uani 1 1 d . . . . .
C5 C 0.2740(3) 0.4345(3) 0.2111(2) 0.0266(6) Uani 1 1 d . . . . .
H5A H 0.220707 0.401329 0.153961 0.040 Uiso 1 1 calc R U . . .
H5B H 0.255525 0.540802 0.228494 0.040 Uiso 1 1 calc R U . . .
H5C H 0.261181 0.368899 0.270465 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4989(2) 0.2085(3) 0.35236(18) 0.0182(5) Uani 1 1 d . . . . .
H7A H 0.486515 0.161284 0.419098 0.027 Uiso 1 1 calc R U . . .
H7B H 0.579969 0.183247 0.329567 0.027 Uiso 1 1 calc R U . . .
H7C H 0.438115 0.169626 0.302645 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4858(3) 0.3891(3) 0.3617(2) 0.0247(6) Uani 1 1 d . . . . .
H6A H 0.405416 0.412663 0.388887 0.030 Uiso 1 1 calc R U . . .
H6AB H 0.547763 0.426806 0.411981 0.030 Uiso 1 1 calc R U . . .


_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
Cl1 C1 1.759(3) . ?
N1 C1 1.509(3) . ?
N1 C2 1.523(4) . ?
N1 C6 1.524(3) . ?
N1 C4 1.526(3) . ?
Be1 Cl3 1.971(4) . ?
Be1 Cl4 1.968(4) . ?
Be1 Cl2 2.099(4) . ?
Be1 Cl2 2.109(4) 3_766 ?
C2 C3 1.563(4) . ?
C4 C5 1.543(4) . ?
C7 C6 1.591(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 111.6(2) . . ?
C1 N1 C6 108.3(2) . . ?
C2 N1 C6 109.6(2) . . ?
C1 N1 C4 107.3(2) . . ?
C2 N1 C4 108.5(2) . . ?
C6 N1 C4 111.5(2) . . ?
Cl3 Be1 Cl4 116.66(19) . . ?
Cl3 Be1 Cl2 111.30(17) . . ?
Cl4 Be1 Cl2 109.36(18) . . ?
Cl3 Be1 Cl2 109.75(17) . 3_766 ?
Cl4 Be1 Cl2 111.04(18) . 3_766 ?
Cl2 Be1 Cl2 96.99(15) . 3_766 ?
N1 C1 Cl1 111.9(2) . . ?
Be1 Cl2 Be1 83.01(15) . 3_766 ?
N1 C2 C3 114.2(2) . . ?
N1 C4 C5 114.5(2) . . ?
N1 C6 C7 114.7(2) . . ?

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
C1 H1A Cl4 0.99 2.75 3.652(3) 151.1 3_666 yes
C1 H1AB Cl3 0.99 2.92 3.749(3) 142.2 4_575 yes
C3 H3B Cl1 0.98 2.85 3.431(3) 119.1 . yes
C4 H4A Cl2 0.99 2.99 3.963(3) 168.9 2_645 yes
C4 H4AB Cl3 0.99 2.80 3.589(3) 137.4 4_575 yes
C5 H5A Cl4 0.98 2.95 3.611(3) 125.6 4_565 yes
C5 H5C Cl3 0.98 2.95 3.898(3) 162.3 3_666 yes
C6 H6A Cl4 0.99 2.85 3.735(3) 149.5 3_666 yes
C6 H6AB Cl4 0.99 2.75 3.632(3) 148.5 . yes

_refine_diff_density_max         0.665
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.092

