# 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_NSP023
_database_code_depnum_ccdc_archive 'CCDC 2112356'
loop_
_audit_author_name
_audit_author_address
'Nils Spang'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H13 Be Br N3 O2, C2 H3 N, Br'
_chemical_formula_sum            'C20 H16 Be Br2 N4 O2'
_chemical_formula_weight         513.20

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'
Br Br -0.6763 1.2805 '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'

_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                   11.3825(3)
_cell_length_b                   9.6565(2)
_cell_length_c                   19.2412(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.695(2)
_cell_angle_gamma                90
_cell_volume                     2054.77(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    42193
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      79.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    5.203
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2405
_exptl_absorpt_correction_T_max  0.5472
_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.
;

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

_diffrn_detector                 Pilatus300K
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_detector_area_resol_mean 5.81

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

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 3987 frames, detector distance = 67 mm
;

_diffrn_reflns_number            24275
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.135
_diffrn_reflns_theta_max         78.717
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4331
_reflns_number_gt                4183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3 (STOE, 2020)
X-Area LANA 1.83.8(STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.6.6 (Brandenburg, 2021)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.4071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4331
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0501
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_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 0.73842(2) 0.60977(2) 0.25567(2) 0.02022(6) Uani 1 1 d . . . . .
O2 O 1.19499(10) 0.91533(13) 0.51975(7) 0.0254(3) Uani 1 1 d . . . . .
H2 H 1.217(2) 0.968(3) 0.4975(13) 0.041(7) Uiso 1 1 d . . . . .
Br2 Br 0.69264(2) 0.85772(2) 0.55883(2) 0.02373(6) Uani 1 1 d . . . . .
O1 O 0.55208(11) 0.27344(12) 0.53011(6) 0.0235(2) Uani 1 1 d . . . . .
H1 H 0.488(2) 0.243(3) 0.5082(14) 0.045(7) Uiso 1 1 d . . . . .
N12 N 0.87770(11) 0.73527(12) 0.40910(6) 0.0143(2) Uani 1 1 d . . . . .
N1 N 0.69648(10) 0.55646(12) 0.41259(6) 0.0142(2) Uani 1 1 d . . . . .
N13 N 0.64839(11) 0.82117(13) 0.35521(7) 0.0174(2) Uani 1 1 d . . . . .
C12C C 0.75637(12) 0.52638(14) 0.48129(7) 0.0133(3) Uani 1 1 d . . . . .
C12A C 0.92721(12) 0.69728(14) 0.47840(7) 0.0135(3) Uani 1 1 d . . . . .
C12B C 0.86956(12) 0.59401(14) 0.51370(7) 0.0133(3) Uani 1 1 d . . . . .
C8A C 1.03599(12) 0.75936(15) 0.51624(8) 0.0151(3) Uani 1 1 d . . . . .
C14 C 0.60330(13) 0.92636(16) 0.35471(8) 0.0183(3) Uani 1 1 d . . . . .
C8 C 1.08935(13) 0.72102(16) 0.58787(8) 0.0183(3) Uani 1 1 d . . . . .
H8 H 1.162372 0.763749 0.612812 0.022 Uiso 1 1 calc R U . . .
C6A C 0.92632(13) 0.55857(15) 0.58453(8) 0.0156(3) Uani 1 1 d . . . . .
C4 C 0.59521(14) 0.36329(14) 0.48939(8) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.93299(13) 0.83216(15) 0.37820(8) 0.0175(3) Uani 1 1 d . . . . .
H11 H 0.897001 0.856864 0.330074 0.021 Uiso 1 1 calc R U . . .
C3 C 0.53788(13) 0.39551(15) 0.42000(8) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.463152 0.353450 0.397375 0.022 Uiso 1 1 calc R U . . .
C5 C 0.76939(14) 0.39345(16) 0.59206(8) 0.0197(3) Uani 1 1 d . . . . .
H5 H 0.736599 0.325954 0.618040 0.024 Uiso 1 1 calc R U . . .
C9 C 1.09183(13) 0.86136(15) 0.48139(9) 0.0185(3) Uani 1 1 d . . . . .
C4A C 0.70762(13) 0.42788(15) 0.52131(8) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.59248(13) 0.49116(15) 0.38413(8) 0.0171(3) Uani 1 1 d . . . . .
H2A H 0.553371 0.511882 0.335945 0.021 Uiso 1 1 calc R U . . .
C7 C 1.03625(13) 0.62347(16) 0.62076(8) 0.0185(3) Uani 1 1 d . . . . .
H7 H 1.072800 0.597929 0.668683 0.022 Uiso 1 1 calc R U . . .
C6 C 0.87506(14) 0.45659(16) 0.62268(8) 0.0192(3) Uani 1 1 d . . . . .
H6 H 0.915878 0.432943 0.670191 0.023 Uiso 1 1 calc R U . . .
C10 C 1.03906(14) 0.89842(16) 0.41190(9) 0.0196(3) Uani 1 1 d . . . . .
H10 H 1.074273 0.967165 0.387883 0.023 Uiso 1 1 calc R U . . .
N16 N 0.1482(2) 0.8407(2) 0.24430(10) 0.0494(5) Uani 1 1 d . . . . .
C15 C 0.54697(16) 1.06125(18) 0.35560(10) 0.0296(4) Uani 1 1 d . . . . .
H15A H 0.602763 1.123242 0.387874 0.044 Uiso 1 1 calc R U . . .
H15B H 0.472519 1.051215 0.372336 0.044 Uiso 1 1 calc R U . . .
H15C H 0.527660 1.100241 0.307204 0.044 Uiso 1 1 calc R U . . .
C17 C 0.23611(19) 0.7858(2) 0.24275(10) 0.0352(4) Uani 1 1 d . . . . .
C18 C 0.34832(18) 0.7133(2) 0.24250(12) 0.0421(5) Uani 1 1 d . . . . .
H18A H 0.380082 0.746306 0.202386 0.063 Uiso 1 1 calc R U . . .
H18B H 0.332653 0.613561 0.237412 0.063 Uiso 1 1 calc R U . . .
H18C H 0.407678 0.731239 0.287546 0.063 Uiso 1 1 calc R U . . .
Be1 Be 0.74289(16) 0.67788(19) 0.36255(10) 0.0151(3) 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
Br1 Be1 2.1483(19) . ?
O2 C9 1.3360(18) . ?
O2 H2 0.75(3) . ?
O1 C4 1.3378(18) . ?
O1 H1 0.81(3) . ?
N12 C11 1.3424(18) . ?
N12 C12A 1.3691(18) . ?
N12 Be1 1.677(2) . ?
N1 C2 1.3386(18) . ?
N1 C12C 1.3673(18) . ?
N1 Be1 1.680(2) . ?
N13 C14 1.137(2) . ?
N13 Be1 1.738(2) . ?
C12C C4A 1.4171(19) . ?
C12C C12B 1.4473(19) . ?
C12A C8A 1.4127(19) . ?
C12A C12B 1.4483(19) . ?
C12B C6A 1.405(2) . ?
C8A C8 1.417(2) . ?
C8A C9 1.423(2) . ?
C14 C15 1.454(2) . ?
C8 C7 1.354(2) . ?
C8 H8 0.9500 . ?
C6A C7 1.425(2) . ?
C6A C6 1.432(2) . ?
C4 C3 1.376(2) . ?
C4 C4A 1.425(2) . ?
C11 C10 1.385(2) . ?
C11 H11 0.9500 . ?
C3 C2 1.385(2) . ?
C3 H3 0.9500 . ?
C5 C6 1.353(2) . ?
C5 C4A 1.416(2) . ?
C5 H5 0.9500 . ?
C9 C10 1.377(2) . ?
C2 H2A 0.9500 . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
N16 C17 1.139(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.457(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C9 O2 H2 108.8(19) . . ?
C4 O1 H1 110.1(18) . . ?
C11 N12 C12A 119.34(12) . . ?
C11 N12 Be1 117.35(12) . . ?
C12A N12 Be1 123.03(12) . . ?
C2 N1 C12C 119.05(12) . . ?
C2 N1 Be1 117.52(12) . . ?
C12C N1 Be1 123.36(12) . . ?
C14 N13 Be1 168.95(14) . . ?
N1 C12C C4A 119.88(13) . . ?
N1 C12C C12B 120.66(12) . . ?
C4A C12C C12B 119.46(13) . . ?
N12 C12A C8A 119.78(12) . . ?
N12 C12A C12B 120.90(12) . . ?
C8A C12A C12B 119.32(13) . . ?
C6A C12B C12C 117.77(13) . . ?
C6A C12B C12A 117.85(13) . . ?
C12C C12B C12A 124.37(13) . . ?
C12A C8A C8 120.79(13) . . ?
C12A C8A C9 119.05(13) . . ?
C8 C8A C9 120.17(13) . . ?
N13 C14 C15 178.82(18) . . ?
C7 C8 C8A 120.01(14) . . ?
C7 C8 H8 120.0 . . ?
C8A C8 H8 120.0 . . ?
C12B C6A C7 121.07(13) . . ?
C12B C6A C6 120.99(13) . . ?
C7 C6A C6 117.94(13) . . ?
O1 C4 C3 124.02(14) . . ?
O1 C4 C4A 116.61(14) . . ?
C3 C4 C4A 119.37(13) . . ?
N12 C11 C10 124.26(14) . . ?
N12 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C4 C3 C2 117.94(14) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C6 C5 C4A 120.06(14) . . ?
C6 C5 H5 120.0 . . ?
C4A C5 H5 120.0 . . ?
O2 C9 C10 124.00(14) . . ?
O2 C9 C8A 116.22(14) . . ?
C10 C9 C8A 119.77(14) . . ?
C5 C4A C12C 120.72(13) . . ?
C5 C4A C4 120.16(13) . . ?
C12C C4A C4 119.12(13) . . ?
N1 C2 C3 124.61(14) . . ?
N1 C2 H2A 117.7 . . ?
C3 C2 H2A 117.7 . . ?
C8 C7 C6A 120.96(14) . . ?
C8 C7 H7 119.5 . . ?
C6A C7 H7 119.5 . . ?
C5 C6 C6A 120.97(14) . . ?
C5 C6 H6 119.5 . . ?
C6A C6 H6 119.5 . . ?
C9 C10 C11 117.78(14) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N16 C17 C18 178.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N12 Be1 N1 107.26(12) . . ?
N12 Be1 N13 104.52(12) . . ?
N1 Be1 N13 109.25(11) . . ?
N12 Be1 Br1 115.06(10) . . ?
N1 Be1 Br1 113.31(10) . . ?
N13 Be1 Br1 106.98(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C12C C4A -0.38(19) . . . . ?
Be1 N1 C12C C4A 176.46(12) . . . . ?
C2 N1 C12C C12B 179.49(13) . . . . ?
Be1 N1 C12C C12B -3.7(2) . . . . ?
C11 N12 C12A C8A -0.5(2) . . . . ?
Be1 N12 C12A C8A -174.34(13) . . . . ?
C11 N12 C12A C12B 179.46(13) . . . . ?
Be1 N12 C12A C12B 5.6(2) . . . . ?
N1 C12C C12B C6A 179.88(12) . . . . ?
C4A C12C C12B C6A -0.25(19) . . . . ?
N1 C12C C12B C12A 0.9(2) . . . . ?
C4A C12C C12B C12A -179.24(13) . . . . ?
N12 C12A C12B C6A 179.08(12) . . . . ?
C8A C12A C12B C6A -0.93(19) . . . . ?
N12 C12A C12B C12C -1.9(2) . . . . ?
C8A C12A C12B C12C 178.06(13) . . . . ?
N12 C12A C8A C8 -179.58(13) . . . . ?
C12B C12A C8A C8 0.4(2) . . . . ?
N12 C12A C8A C9 0.4(2) . . . . ?
C12B C12A C8A C9 -179.64(13) . . . . ?
C12A C8A C8 C7 0.2(2) . . . . ?
C9 C8A C8 C7 -179.71(14) . . . . ?
C12C C12B C6A C7 -178.25(13) . . . . ?
C12A C12B C6A C7 0.8(2) . . . . ?
C12C C12B C6A C6 1.4(2) . . . . ?
C12A C12B C6A C6 -179.56(13) . . . . ?
C12A N12 C11 C10 0.0(2) . . . . ?
Be1 N12 C11 C10 174.16(14) . . . . ?
O1 C4 C3 C2 179.61(14) . . . . ?
C4A C4 C3 C2 -0.4(2) . . . . ?
C12A C8A C9 O2 -179.43(13) . . . . ?
C8 C8A C9 O2 0.5(2) . . . . ?
C12A C8A C9 C10 0.4(2) . . . . ?
C8 C8A C9 C10 -179.71(14) . . . . ?
C6 C5 C4A C12C 1.2(2) . . . . ?
C6 C5 C4A C4 -178.89(14) . . . . ?
N1 C12C C4A C5 178.83(13) . . . . ?
C12B C12C C4A C5 -1.0(2) . . . . ?
N1 C12C C4A C4 -1.1(2) . . . . ?
C12B C12C C4A C4 179.06(12) . . . . ?
O1 C4 C4A C5 1.5(2) . . . . ?
C3 C4 C4A C5 -178.44(13) . . . . ?
O1 C4 C4A C12C -178.57(12) . . . . ?
C3 C4 C4A C12C 1.5(2) . . . . ?
C12C N1 C2 C3 1.5(2) . . . . ?
Be1 N1 C2 C3 -175.48(14) . . . . ?
C4 C3 C2 N1 -1.1(2) . . . . ?
C8A C8 C7 C6A -0.4(2) . . . . ?
C12B C6A C7 C8 -0.2(2) . . . . ?
C6 C6A C7 C8 -179.81(14) . . . . ?
C4A C5 C6 C6A -0.1(2) . . . . ?
C12B C6A C6 C5 -1.3(2) . . . . ?
C7 C6A C6 C5 178.39(14) . . . . ?
O2 C9 C10 C11 178.92(15) . . . . ?
C8A C9 C10 C11 -0.9(2) . . . . ?
N12 C11 C10 C9 0.7(2) . . . . ?
C11 N12 Be1 N1 178.83(12) . . . . ?
C12A N12 Be1 N1 -7.24(18) . . . . ?
C11 N12 Be1 N13 -65.25(15) . . . . ?
C12A N12 Be1 N13 108.68(14) . . . . ?
C11 N12 Be1 Br1 51.77(16) . . . . ?
C12A N12 Be1 Br1 -134.31(12) . . . . ?
C2 N1 Be1 N12 -176.86(12) . . . . ?
C12C N1 Be1 N12 6.26(18) . . . . ?
C2 N1 Be1 N13 70.39(16) . . . . ?
C12C N1 Be1 N13 -106.48(14) . . . . ?
C2 N1 Be1 Br1 -48.77(15) . . . . ?
C12C N1 Be1 Br1 134.35(12) . . . . ?
C14 N13 Be1 N12 9.9(8) . . . . ?
C14 N13 Be1 N1 124.4(7) . . . . ?
C14 N13 Be1 Br1 -112.6(7) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.056



# start Validation Reply Form
_vrf_PLAT911_NSP023              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         39 Report
RESPONSE: A few reflections could not be collected using the selected
measurement strategy and the instrument.
;
# end Validation Reply Form
