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

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2239416'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-03-23 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         'C6 H18 Be Br2 P2'
_chemical_formula_sum            'C6 H18 Be Br2 P2'
_chemical_formula_weight         320.97

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'
P P 0.2955 0.4335 '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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   6.4872(13)
_cell_length_b                   14.511(3)
_cell_length_c                   21.904(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.41(3)
_cell_angle_gamma                90
_cell_volume                     2058.3(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18958
_cell_measurement_theta_min      7.31
_cell_measurement_theta_max      151.85

_exptl_crystal_description       column
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    9.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0721
_exptl_absorpt_correction_T_max  0.1995
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15324
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.656
_diffrn_reflns_theta_max         75.399
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4285
_reflns_number_gt                3315
_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 WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (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_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4285
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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 0.65796(8) 0.250000 0.33481(2) 0.03137(14) Uani 1 2 d S T P . .
Br2 Br 0.82503(8) 0.250000 0.49724(2) 0.03444(15) Uani 1 2 d S T P . .
Br3 Br 1.17901(6) 0.37846(3) 0.74873(2) 0.03775(12) Uani 1 1 d . . . . .
Br4 Br 1.09216(8) 0.250000 1.16380(2) 0.03307(14) Uani 1 2 d S T P . .
Br5 Br 0.93595(8) 0.250000 1.00058(2) 0.03756(16) Uani 1 2 d S T P . .
P1 P 1.07426(13) 0.37667(7) 0.38991(4) 0.02594(19) Uani 1 1 d . . . . .
P2 P 1.50048(18) 0.250000 0.66482(5) 0.0243(3) Uani 1 2 d S T P . .
P3 P 1.54057(18) 0.250000 0.83222(5) 0.0259(3) Uani 1 2 d S T P . .
P4 P 0.67930(14) 0.37554(7) 1.10841(4) 0.0279(2) Uani 1 1 d . . . . .
C1 C 0.9014(6) 0.4720(3) 0.40432(19) 0.0360(9) Uani 1 1 d . . . . .
H1A H 0.783794 0.470898 0.374090 0.054 Uiso 1 1 calc R U . . .
H1B H 0.975863 0.530394 0.401143 0.054 Uiso 1 1 calc R U . . .
H1C H 0.851405 0.466019 0.445482 0.054 Uiso 1 1 calc R U . . .
C2 C 1.3001(6) 0.3980(3) 0.44109(17) 0.0353(8) Uani 1 1 d . . . . .
H2A H 1.412221 0.356767 0.430573 0.053 Uiso 1 1 calc R U . . .
H2B H 1.265591 0.386578 0.483384 0.053 Uiso 1 1 calc R U . . .
H2C H 1.344179 0.462177 0.436916 0.053 Uiso 1 1 calc R U . . .
C3 C 1.1577(5) 0.3970(3) 0.31319(16) 0.0314(8) Uani 1 1 d . . . . .
H3A H 1.271406 0.355036 0.305178 0.047 Uiso 1 1 calc R U . . .
H3B H 1.204608 0.460852 0.309818 0.047 Uiso 1 1 calc R U . . .
H3C H 1.041994 0.385905 0.283253 0.047 Uiso 1 1 calc R U . . .
C4 C 1.6585(7) 0.3495(3) 0.65054(19) 0.0427(10) Uani 1 1 d . . . . .
H4A H 1.779383 0.349987 0.679577 0.064 Uiso 1 1 calc R U . . .
H4B H 1.577718 0.405774 0.655588 0.064 Uiso 1 1 calc R U . . .
H4C H 1.703947 0.346655 0.608707 0.064 Uiso 1 1 calc R U . . .
C5 C 1.3101(9) 0.250000 0.6016(3) 0.0362(13) Uani 1 2 d S T P . .
H5B H 1.367(10) 0.250000 0.562(3) 0.06(2) Uiso 1 2 d S . P . .
H5A H 1.229(8) 0.306(4) 0.605(3) 0.072(17) Uiso 1 1 d . . . . .
C6 C 1.7059(6) 0.1511(3) 0.84557(19) 0.0431(10) Uani 1 1 d . . . . .
H6A H 1.818461 0.153114 0.817666 0.065 Uiso 1 1 calc R U . . .
H6B H 1.625455 0.094616 0.838352 0.065 Uiso 1 1 calc R U . . .
H6C H 1.763673 0.151996 0.887940 0.065 Uiso 1 1 calc R U . . .
C7 C 1.3787(8) 0.250000 0.8967(2) 0.0356(12) Uani 1 2 d S T P . .
H7A H 1.279633 0.300909 0.892488 0.053 Uiso 0.5 1 calc R U P . .
H7B H 1.464983 0.257664 0.934673 0.053 Uiso 0.5 1 calc R U P . .
H7C H 1.303886 0.191426 0.898008 0.053 Uiso 0.5 1 calc R U P . .
C8 C 0.8518(7) 0.4718(3) 1.0973(2) 0.0436(10) Uani 1 1 d . . . . .
H8A H 0.898218 0.470165 1.055532 0.065 Uiso 1 1 calc R U . . .
H8B H 0.971631 0.467360 1.126565 0.065 Uiso 1 1 calc R U . . .
H8C H 0.778684 0.529726 1.103745 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5936(6) 0.3905(3) 1.18524(17) 0.0326(8) Uani 1 1 d . . . . .
H9A H 0.477161 0.349192 1.191320 0.049 Uiso 1 1 calc R U . . .
H9B H 0.550027 0.454535 1.190713 0.049 Uiso 1 1 calc R U . . .
H9C H 0.707364 0.376018 1.215135 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4545(6) 0.3996(3) 1.05795(18) 0.0367(9) Uani 1 1 d . . . . .
H10A H 0.349861 0.351873 1.062980 0.055 Uiso 1 1 calc R U . . .
H10B H 0.494093 0.399951 1.015471 0.055 Uiso 1 1 calc R U . . .
H10C H 0.397729 0.459878 1.068088 0.055 Uiso 1 1 calc R U . . .
Be1 Be 0.9102(9) 0.250000 0.4038(3) 0.0261(13) Uani 1 2 d S T P . .
Be2 Be 1.3482(10) 0.250000 0.7490(3) 0.0302(14) Uani 1 2 d S T P . .
Be3 Be 0.8446(10) 0.250000 1.0930(3) 0.0277(13) Uani 1 2 d S T P . .


_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 2.160(7) . ?
Br2 Be1 2.152(6) . ?
Br3 Be2 2.163(3) . ?
Br4 Be3 2.165(7) . ?
Br5 Be3 2.143(6) . ?
P1 C2 1.817(4) . ?
P1 C3 1.820(4) . ?
P1 C1 1.820(4) . ?
P1 Be1 2.155(3) . ?
P2 C5 1.799(6) . ?
P2 C4 1.809(4) . ?
P2 C4 1.809(4) 4_565 ?
P2 Be2 2.144(7) . ?
P3 C6 1.805(4) 4_565 ?
P3 C6 1.805(4) . ?
P3 C7 1.810(5) . ?
P3 Be2 2.146(7) . ?
P4 C10 1.811(4) . ?
P4 C8 1.815(4) . ?
P4 C9 1.817(4) . ?
P4 Be3 2.151(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
C2 P1 C3 105.60(18) . . ?
C2 P1 C1 104.2(2) . . ?
C3 P1 C1 104.92(19) . . ?
C2 P1 Be1 116.4(2) . . ?
C3 P1 Be1 116.4(2) . . ?
C1 P1 Be1 108.01(19) . . ?
C5 P2 C4 103.71(19) . . ?
C5 P2 C4 103.71(19) . 4_565 ?
C4 P2 C4 105.9(3) . 4_565 ?
C5 P2 Be2 109.4(3) . . ?
C4 P2 Be2 116.35(16) . . ?
C4 P2 Be2 116.35(16) 4_565 . ?
C6 P3 C6 105.3(3) 4_565 . ?
C6 P3 C7 103.91(18) 4_565 . ?
C6 P3 C7 103.90(18) . . ?
C6 P3 Be2 116.59(16) 4_565 . ?
C6 P3 Be2 116.59(16) . . ?
C7 P3 Be2 109.1(3) . . ?
C10 P4 C8 104.5(2) . . ?
C10 P4 C9 105.22(18) . . ?
C8 P4 C9 104.9(2) . . ?
C10 P4 Be3 117.3(2) . . ?
C8 P4 Be3 108.3(2) . . ?
C9 P4 Be3 115.5(2) . . ?
Br2 Be1 P1 106.9(2) . 4_565 ?
Br2 Be1 P1 106.9(2) . . ?
P1 Be1 P1 117.1(3) 4_565 . ?
Br2 Be1 Br1 116.0(3) . . ?
P1 Be1 Br1 105.1(2) 4_565 . ?
P1 Be1 Br1 105.1(2) . . ?
P2 Be2 P3 117.1(3) . . ?
P2 Be2 Br3 104.9(2) . . ?
P3 Be2 Br3 105.8(2) . . ?
P2 Be2 Br3 104.9(2) . 4_565 ?
P3 Be2 Br3 105.8(2) . 4_565 ?
Br3 Be2 Br3 119.0(3) . 4_565 ?
Br5 Be3 P4 108.5(2) . 4_565 ?
Br5 Be3 P4 108.5(2) . . ?
P4 Be3 P4 115.8(3) 4_565 . ?
Br5 Be3 Br4 116.2(3) . . ?
P4 Be3 Br4 104.1(2) 4_565 . ?
P4 Be3 Br4 104.1(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
C2 H2A Br1 0.98 3.12 4.008(4) 151.3 1_655 yes
C3 H3A Br1 0.98 2.97 3.889(4) 156.0 1_655 yes
C4 H4A Br3 0.98 2.95 3.917(4) 168.0 1_655 yes
C4 H4C Br2 0.98 2.96 3.868(4) 154.2 1_655 yes
C6 H6A Br3 0.98 2.90 3.857(4) 167.3 4_665 yes
C6 H6C Br5 0.98 3.01 3.900(4) 152.4 1_655 yes
C9 H9A Br4 0.98 2.91 3.844(4) 158.8 1_455 yes

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2239419'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-03-23 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 H18 Be2 Br4 P2'
_chemical_formula_weight         489.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   6.4585(4)
_cell_length_b                   13.3248(11)
_cell_length_c                   9.9155(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.180(6)
_cell_angle_gamma                90
_cell_volume                     853.13(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7665
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      29.51

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    9.590
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_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_correction_T_min  0.0139
_exptl_absorpt_correction_T_max  0.0766
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_number            11112
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2298
_reflns_number_gt                1861
_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.

 The HKLF5 file was pre-processed in the HKLF5Tools software: the
 non-overlapping reflections of the 2nd twin component were deleted, the non-
 overlapping reflections of the 1st twin component were merged in the point
 group 2/m, the overlapping reflections were merged in the point group 1.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (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_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_refine_special_details          
; Refined as a 2-fold non-merohedral twin. Last refinement against a detwinned
dataset.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2298
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Br01 Br 0.72078(6) 0.57146(3) 0.51193(4) 0.03255(14) Uani 1 1 d . . . . .
Br02 Br 0.32520(6) 0.60496(3) 0.76772(4) 0.03622(15) Uani 1 1 d . . . . .
P01 P 0.63220(16) 0.38757(7) 0.75411(11) 0.0310(2) Uani 1 1 d . . . . .
C001 C 0.7152(10) 0.2866(4) 0.6467(6) 0.0645(16) Uani 1 1 d . . . . .
H01A H 0.811498 0.312708 0.580165 0.097 Uiso 1 1 calc R U . . .
H01B H 0.594435 0.257272 0.600019 0.097 Uiso 1 1 calc R U . . .
H01C H 0.784629 0.235018 0.701636 0.097 Uiso 1 1 calc R U . . .
C002 C 0.4694(7) 0.3296(3) 0.8778(5) 0.0379(9) Uani 1 1 d . . . . .
H02A H 0.348855 0.299087 0.832274 0.057 Uiso 1 1 calc R U . . .
H02B H 0.422728 0.380607 0.941588 0.057 Uiso 1 1 calc R U . . .
H02C H 0.548101 0.277755 0.926553 0.057 Uiso 1 1 calc R U . . .
C03 C 0.8591(7) 0.4300(5) 0.8481(7) 0.0599(15) Uani 1 1 d . . . . .
H03A H 0.964748 0.452206 0.785174 0.090 Uiso 1 1 calc R U . . .
H03B H 0.914164 0.374666 0.903265 0.090 Uiso 1 1 calc R U . . .
H03C H 0.821177 0.485938 0.906750 0.090 Uiso 1 1 calc R U . . .
Be01 Be 0.4795(7) 0.5040(4) 0.6431(5) 0.0274(9) 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
Br01 Be01 2.228(5) 3_666 ?
Br01 Be01 2.238(5) . ?
Br02 Be01 2.093(5) . ?
P01 C001 1.804(5) . ?
P01 C002 1.805(4) . ?
P01 C03 1.811(5) . ?
P01 Be01 2.133(5) . ?
C001 H01A 0.9800 . ?
C001 H01B 0.9800 . ?
C001 H01C 0.9800 . ?
C002 H02A 0.9800 . ?
C002 H02B 0.9800 . ?
C002 H02C 0.9800 . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 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
Be01 Br01 Be01 79.52(18) 3_666 . ?
C001 P01 C002 105.4(3) . . ?
C001 P01 C03 106.8(3) . . ?
C002 P01 C03 105.1(2) . . ?
C001 P01 Be01 112.2(2) . . ?
C002 P01 Be01 113.09(19) . . ?
C03 P01 Be01 113.5(2) . . ?
P01 C001 H01A 109.5 . . ?
P01 C001 H01B 109.5 . . ?
H01A C001 H01B 109.5 . . ?
P01 C001 H01C 109.5 . . ?
H01A C001 H01C 109.5 . . ?
H01B C001 H01C 109.5 . . ?
P01 C002 H02A 109.5 . . ?
P01 C002 H02B 109.5 . . ?
H02A C002 H02B 109.5 . . ?
P01 C002 H02C 109.5 . . ?
H02A C002 H02C 109.5 . . ?
H02B C002 H02C 109.5 . . ?
P01 C03 H03A 109.5 . . ?
P01 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
P01 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
Br02 Be01 P01 112.5(2) . . ?
Br02 Be01 Br01 114.9(2) . 3_666 ?
P01 Be01 Br01 106.5(2) . 3_666 ?
Br02 Be01 Br01 115.5(2) . . ?
P01 Be01 Br01 105.8(2) . . ?
Br01 Be01 Br01 100.48(18) 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
C001 H01C Br02 0.98 3.07 3.910(5) 144.8 2_646 yes
C002 H02A Br02 0.98 2.98 3.814(4) 143.5 2_546 yes
C03 H03A Br02 0.98 3.10 3.903(5) 140.2 1_655 yes

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.192



####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2239417'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-03-23 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 H18 Be I2 P2'
_chemical_formula_weight         414.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.590(3)
_cell_length_b                   16.310(3)
_cell_length_c                   14.450(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.60(3)
_cell_angle_gamma                90
_cell_volume                     2964.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18046
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      51.51

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    4.417
_exptl_absorpt_correction_T_min  0.1029
_exptl_absorpt_correction_T_max  0.2399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            63958
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.411
_diffrn_reflns_theta_max         25.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18009
_reflns_number_gt                16974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 _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.

 The HKLF5 file was pre-processed in the HKLF5Tools software: the
 non-overlapping reflections of the 2nd twin component were deleted, the non-
 overlapping reflections of the 1st twin component were merged in the point
 group 2, the overlapping reflections were merged in the point group 1.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (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_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_refine_special_details          
;
 Refined as a 2-component non-merohedral 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)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4549 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         18009
_refine_ls_number_parameters     422
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 -0.01404(7) 0.76035(5) 0.35741(6) 0.0282(2) Uani 1 1 d . U . . .
C1 C 0.0220(17) 0.6960(9) 0.7140(10) 0.049(5) Uani 1 1 d . . . . .
H1A H 0.092697 0.670778 0.718894 0.073 Uiso 1 1 calc R U . . .
H1B H -0.032454 0.653474 0.718249 0.073 Uiso 1 1 calc R U . . .
H1C H 0.015154 0.735560 0.764447 0.073 Uiso 1 1 calc R U . . .
P1 P 0.0051(3) 0.7477(2) 0.6052(2) 0.0255(7) Uani 1 1 d . U . . .
Be1 Be -0.0069(13) 0.6690(11) 0.4876(12) 0.020(3) Uani 1 1 d . U . . .
C11 C 0.4754(13) 0.1717(9) 0.1073(12) 0.036(4) Uani 1 1 d . . . . .
H11A H 0.512801 0.143991 0.159439 0.054 Uiso 1 1 calc R U . . .
H11B H 0.527133 0.190467 0.063268 0.054 Uiso 1 1 calc R U . . .
H11C H 0.425476 0.133426 0.076323 0.054 Uiso 1 1 calc R U . . .
I2 I -0.15719(7) 0.58152(6) 0.50889(7) 0.0311(2) Uani 1 1 d . U . . .
C2 C -0.1187(11) 0.8046(9) 0.6139(9) 0.024(3) Uani 1 1 d . . . . .
H2A H -0.129334 0.840276 0.559703 0.036 Uiso 1 1 calc R U . . .
H2B H -0.115071 0.838067 0.670290 0.036 Uiso 1 1 calc R U . . .
H2C H -0.178192 0.766054 0.616411 0.036 Uiso 1 1 calc R U . . .
P2 P 0.1225(3) 0.5890(2) 0.4651(2) 0.0245(7) Uani 1 1 d . U . . .
Be2 Be 0.4934(15) 0.3387(10) 0.2473(13) 0.021(3) Uani 1 1 d . U . . .
I3 I 0.37326(7) 0.43509(6) 0.30652(7) 0.0318(2) Uani 1 1 d . U . . .
C3 C 0.1050(12) 0.8257(10) 0.6079(12) 0.035(4) Uani 1 1 d . . . . .
H3A H 0.103678 0.854090 0.548050 0.052 Uiso 1 1 calc R U . . .
H3B H 0.175001 0.800681 0.619989 0.052 Uiso 1 1 calc R U . . .
H3C H 0.091007 0.865124 0.657042 0.052 Uiso 1 1 calc R U . . .
P3 P 0.6137(3) 0.4092(2) 0.1834(2) 0.0255(7) Uani 1 1 d . U . . .
Be3 Be 0.0137(13) 0.4989(10) 1.0200(12) 0.020(3) Uani 1 1 d . U . . .
C4 C 0.1680(15) 0.5215(11) 0.5577(12) 0.051(5) Uani 1 1 d . . . . .
H4A H 0.195631 0.554179 0.610328 0.076 Uiso 1 1 calc R U . . .
H4B H 0.224431 0.485973 0.535900 0.076 Uiso 1 1 calc R U . . .
H4C H 0.108535 0.487731 0.576992 0.076 Uiso 1 1 calc R U . . .
I4 I 0.57700(8) 0.24648(6) 0.35543(7) 0.0378(2) Uani 1 1 d . U . . .
P4 P 0.4031(3) 0.2590(2) 0.1498(2) 0.0241(7) Uani 1 1 d . U . . .
Be4 Be 0.4880(14) 0.3567(10) 0.7456(12) 0.021(3) Uani 1 1 d . U . . .
C5 C 0.0815(12) 0.5216(8) 0.3702(11) 0.029(3) Uani 1 1 d . . . . .
H5A H 0.050048 0.554199 0.318988 0.043 Uiso 1 1 calc R U . . .
H5B H 0.028794 0.482420 0.391356 0.043 Uiso 1 1 calc R U . . .
H5C H 0.143458 0.491806 0.349059 0.043 Uiso 1 1 calc R U . . .
P5 P 0.1458(3) 0.5822(2) 1.0371(2) 0.0239(7) Uani 1 1 d . U . . .
I5 I -0.14102(7) 0.58521(6) 1.01217(8) 0.0366(2) Uani 1 1 d . U . . .
C6 C 0.2430(13) 0.6386(10) 0.4302(12) 0.038(4) Uani 1 1 d . . . . .
H6A H 0.226456 0.674321 0.377022 0.057 Uiso 1 1 calc R U . . .
H6B H 0.294467 0.596826 0.413034 0.057 Uiso 1 1 calc R U . . .
H6C H 0.273170 0.671334 0.481830 0.057 Uiso 1 1 calc R U . . .
P6 P 0.0071(3) 0.4237(2) 0.8988(2) 0.0239(7) Uani 1 1 d . U . . .
I6 I 0.02992(7) 0.40339(5) 1.14409(6) 0.0285(2) Uani 1 1 d . U . . .
C7 C 0.5664(14) 0.4817(12) 0.0951(12) 0.048(5) Uani 1 1 d . . . . .
H7A H 0.520371 0.522448 0.122954 0.072 Uiso 1 1 calc R U . . .
H7B H 0.526215 0.452397 0.045804 0.072 Uiso 1 1 calc R U . . .
H7C H 0.627330 0.509478 0.069007 0.072 Uiso 1 1 calc R U . . .
P7 P 0.5969(3) 0.4231(2) 0.6608(2) 0.0250(7) Uani 1 1 d . U . . .
I7 I 0.36363(8) 0.45697(5) 0.79036(7) 0.0328(2) Uani 1 1 d . U . . .
C8 C 0.7142(12) 0.3522(10) 0.1280(11) 0.034(3) Uani 1 1 d . . . . .
H8A H 0.742363 0.309617 0.170279 0.051 Uiso 1 1 calc R U . . .
H8B H 0.771812 0.389128 0.111826 0.051 Uiso 1 1 calc R U . . .
H8C H 0.683437 0.326462 0.071651 0.051 Uiso 1 1 calc R U . . .
P8 P 0.4012(3) 0.2614(2) 0.6710(2) 0.0254(7) Uani 1 1 d . U . . .
I8 I 0.59111(8) 0.28753(6) 0.86421(7) 0.0330(2) Uani 1 1 d . U . . .
C9 C 0.6843(12) 0.4722(9) 0.2680(12) 0.034(3) Uani 1 1 d . . . . .
H9A H 0.703679 0.439217 0.322857 0.051 Uiso 1 1 calc R U . . .
H9B H 0.638719 0.517805 0.285643 0.051 Uiso 1 1 calc R U . . .
H9C H 0.748830 0.493892 0.241499 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3384(12) 0.3047(9) 0.0475(11) 0.034(4) Uani 1 1 d . . . . .
H10A H 0.288266 0.346885 0.066326 0.051 Uiso 1 1 calc R U . . .
H10B H 0.299872 0.262274 0.011624 0.051 Uiso 1 1 calc R U . . .
H10C H 0.392047 0.329712 0.009350 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1551(12) 0.6590(8) 0.9480(11) 0.034(4) Uani 1 1 d . . . . .
H13A H 0.171606 0.632571 0.889454 0.051 Uiso 1 1 calc R U . . .
H13B H 0.211556 0.698067 0.965809 0.051 Uiso 1 1 calc R U . . .
H13C H 0.087200 0.688145 0.940281 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2929(11) 0.2151(9) 0.2100(10) 0.031(3) Uani 1 1 d . . . . .
H12A H 0.239321 0.257481 0.219440 0.046 Uiso 1 1 calc R U . . .
H12B H 0.318945 0.193626 0.270207 0.046 Uiso 1 1 calc R U . . .
H12C H 0.260986 0.170401 0.172872 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1355(13) 0.6391(9) 1.1448(11) 0.035(3) Uani 1 1 d . . . . .
H15A H 0.143188 0.601347 1.197368 0.053 Uiso 1 1 calc R U . . .
H15B H 0.066018 0.666125 1.145245 0.053 Uiso 1 1 calc R U . . .
H15C H 0.191868 0.680591 1.149592 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0099(14) 0.4758(10) 0.7885(11) 0.040(4) Uani 1 1 d . . . . .
H16A H -0.044889 0.518529 0.785362 0.060 Uiso 1 1 calc R U . . .
H16B H -0.003835 0.436273 0.738317 0.060 Uiso 1 1 calc R U . . .
H16C H 0.079918 0.500873 0.782059 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1052(12) 0.3432(9) 0.8952(11) 0.027(3) Uani 1 1 d . . . . .
H17A H 0.107150 0.312799 0.953717 0.041 Uiso 1 1 calc R U . . .
H17B H 0.175285 0.367288 0.885940 0.041 Uiso 1 1 calc R U . . .
H17C H 0.086552 0.305805 0.843900 0.041 Uiso 1 1 calc R U . . .
C18 C -0.1165(12) 0.3693(9) 0.8911(11) 0.032(4) Uani 1 1 d . . . . .
H18A H -0.120902 0.332697 0.944526 0.048 Uiso 1 1 calc R U . . .
H18B H -0.120695 0.336905 0.833887 0.048 Uiso 1 1 calc R U . . .
H18C H -0.175494 0.408503 0.890538 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5365(15) 0.4799(12) 0.5637(13) 0.051(5) Uani 1 1 d . . . . .
H19A H 0.481832 0.516834 0.586044 0.077 Uiso 1 1 calc R U . . .
H19B H 0.503926 0.441451 0.518682 0.077 Uiso 1 1 calc R U . . .
H19C H 0.591170 0.512101 0.533970 0.077 Uiso 1 1 calc R U . . .
C20 C 0.7049(14) 0.3662(11) 0.6146(12) 0.043(4) Uani 1 1 d . . . . .
H20A H 0.738600 0.332266 0.663608 0.064 Uiso 1 1 calc R U . . .
H20B H 0.757285 0.404340 0.590979 0.064 Uiso 1 1 calc R U . . .
H20C H 0.677467 0.330880 0.564074 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6647(13) 0.5010(10) 0.7300(11) 0.039(4) Uani 1 1 d . . . . .
H21A H 0.695434 0.476161 0.786906 0.059 Uiso 1 1 calc R U . . .
H21B H 0.614007 0.543726 0.745917 0.059 Uiso 1 1 calc R U . . .
H21C H 0.721502 0.525188 0.694724 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3187(12) 0.2965(9) 0.5734(11) 0.032(3) Uani 1 1 d . . . . .
H22A H 0.272423 0.340843 0.593420 0.049 Uiso 1 1 calc R U . . .
H22B H 0.275066 0.251007 0.549046 0.049 Uiso 1 1 calc R U . . .
H22C H 0.363891 0.316870 0.524958 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4790(12) 0.1789(11) 0.6267(12) 0.038(4) Uani 1 1 d . . . . .
H23A H 0.521263 0.153580 0.677639 0.057 Uiso 1 1 calc R U . . .
H23B H 0.526503 0.200340 0.580589 0.057 Uiso 1 1 calc R U . . .
H23C H 0.431500 0.137729 0.597662 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3098(11) 0.2125(9) 0.7469(11) 0.030(3) Uani 1 1 d . . . . .
H24A H 0.349566 0.189241 0.800556 0.045 Uiso 1 1 calc R U . . .
H24B H 0.271291 0.168724 0.713274 0.045 Uiso 1 1 calc R U . . .
H24C H 0.258966 0.253204 0.768084 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2762(12) 0.5391(9) 1.0472(11) 0.033(3) Uani 1 1 d . . . . .
H14A H 0.283634 0.506609 1.104210 0.050 Uiso 1 1 calc R U . . .
H14B H 0.329078 0.583218 1.049227 0.050 Uiso 1 1 calc R U . . .
H14C H 0.287549 0.503694 0.993716 0.050 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
I1 Be1 2.397(16) . ?
C1 P1 1.788(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
P1 C3 1.788(16) . ?
P1 C2 1.823(14) . ?
P1 Be1 2.129(18) . ?
Be1 P2 2.124(18) . ?
Be1 I2 2.401(16) . ?
C11 P4 1.812(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
P2 C4 1.806(17) . ?
P2 C6 1.810(16) . ?
P2 C5 1.814(14) . ?
Be2 P3 2.144(19) . ?
Be2 P4 2.196(19) . ?
Be2 I3 2.368(17) . ?
Be2 I4 2.380(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
P3 C8 1.788(15) . ?
P3 C9 1.801(16) . ?
P3 C7 1.820(17) . ?
Be3 P6 2.137(18) . ?
Be3 P5 2.153(17) . ?
Be3 I6 2.377(16) . ?
Be3 I5 2.402(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
P4 C10 1.815(15) . ?
P4 C12 1.818(14) . ?
Be4 P8 2.160(17) . ?
Be4 P7 2.170(18) . ?
Be4 I7 2.374(16) . ?
Be4 I8 2.386(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
P5 C14 1.786(16) . ?
P5 C13 1.805(14) . ?
P5 C15 1.822(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
P6 C18 1.791(15) . ?
P6 C17 1.806(15) . ?
P6 C16 1.807(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
P7 C20 1.800(17) . ?
P7 C21 1.806(16) . ?
P7 C19 1.819(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
P8 C23 1.798(17) . ?
P8 C22 1.806(15) . ?
P8 C24 1.811(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 P1 C1 105.1(9) . . ?
C3 P1 C2 103.8(7) . . ?
C1 P1 C2 104.3(8) . . ?
C3 P1 Be1 118.1(7) . . ?
C1 P1 Be1 114.8(7) . . ?
C2 P1 Be1 109.4(6) . . ?
P2 Be1 P1 117.7(8) . . ?
P2 Be1 I1 105.3(7) . . ?
P1 Be1 I1 104.5(7) . . ?
P2 Be1 I2 105.6(7) . . ?
P1 Be1 I2 106.5(7) . . ?
I1 Be1 I2 117.9(7) . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 P2 C6 103.7(9) . . ?
C4 P2 C5 105.1(8) . . ?
C6 P2 C5 105.9(7) . . ?
C4 P2 Be1 118.8(7) . . ?
C6 P2 Be1 115.3(7) . . ?
C5 P2 Be1 107.1(7) . . ?
P3 Be2 P4 113.3(9) . . ?
P3 Be2 I3 106.0(7) . . ?
P4 Be2 I3 107.7(8) . . ?
P3 Be2 I4 108.8(8) . . ?
P4 Be2 I4 104.3(7) . . ?
I3 Be2 I4 116.9(8) . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 P3 C9 105.3(7) . . ?
C8 P3 C7 103.9(8) . . ?
C9 P3 C7 103.9(8) . . ?
C8 P3 Be2 116.2(7) . . ?
C9 P3 Be2 110.5(7) . . ?
C7 P3 Be2 115.8(7) . . ?
P6 Be3 P5 117.2(8) . . ?
P6 Be3 I6 104.0(7) . . ?
P5 Be3 I6 106.7(7) . . ?
P6 Be3 I5 107.2(7) . . ?
P5 Be3 I5 104.9(7) . . ?
I6 Be3 I5 117.5(7) . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 P4 C10 105.1(7) . . ?
C11 P4 C12 105.0(7) . . ?
C10 P4 C12 103.1(7) . . ?
C11 P4 Be2 115.4(7) . . ?
C10 P4 Be2 118.6(7) . . ?
C12 P4 Be2 108.1(7) . . ?
P8 Be4 P7 113.3(8) . . ?
P8 Be4 I7 107.9(7) . . ?
P7 Be4 I7 104.5(7) . . ?
P8 Be4 I8 105.4(7) . . ?
P7 Be4 I8 107.7(7) . . ?
I7 Be4 I8 118.3(7) . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 P5 C13 104.1(7) . . ?
C14 P5 C15 103.4(7) . . ?
C13 P5 C15 105.4(7) . . ?
C14 P5 Be3 117.6(7) . . ?
C13 P5 Be3 115.5(6) . . ?
C15 P5 Be3 109.6(7) . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 P6 C17 103.4(7) . . ?
C18 P6 C16 103.3(7) . . ?
C17 P6 C16 106.0(8) . . ?
C18 P6 Be3 109.7(7) . . ?
C17 P6 Be3 116.1(6) . . ?
C16 P6 Be3 116.8(7) . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 P7 C21 102.8(8) . . ?
C20 P7 C19 105.8(9) . . ?
C21 P7 C19 103.9(9) . . ?
C20 P7 Be4 117.3(7) . . ?
C21 P7 Be4 109.5(7) . . ?
C19 P7 Be4 116.0(8) . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 P8 C22 105.3(7) . . ?
C23 P8 C24 104.9(7) . . ?
C22 P8 C24 104.7(7) . . ?
C23 P8 Be4 116.4(7) . . ?
C22 P8 Be4 114.9(7) . . ?
C24 P8 Be4 109.5(7) . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P5 C13 H13A 109.5 . . ?
P5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P5 C15 H15A 109.5 . . ?
P5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P6 C16 H16A 109.5 . . ?
P6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P6 C17 H17A 109.5 . . ?
P6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P6 C18 H18A 109.5 . . ?
P6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P7 C19 H19A 109.5 . . ?
P7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P7 C20 H20A 109.5 . . ?
P7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P7 C21 H21A 109.5 . . ?
P7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P8 C22 H22A 109.5 . . ?
P8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P8 C23 H23A 109.5 . . ?
P8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P8 C24 H24A 109.5 . . ?
P8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P5 C14 H14A 109.5 . . ?
P5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.142



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2239418'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H18 Be2 Cl4 P2'
_chemical_formula_sum            'C6 H18 Be2 Cl4 P2'
_chemical_formula_weight         311.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   6.2043(13)
_cell_length_b                   9.517(3)
_cell_length_c                   13.879(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.175(17)
_cell_angle_gamma                90
_cell_volume                     806.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    1845
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3192
_exptl_absorpt_correction_T_max  0.5763
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;

_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_probe          x-ray
_diffrn_source_voltage           50.0
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 620 frames, detector distance = 120 mm
;

_diffrn_reflns_number            10259
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.1791
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.608
_diffrn_reflns_theta_max         26.756
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1703
_reflns_number_gt                1303
_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.

 Elongated reflections, non-merohedrally twinned crystal, the minor twin
 component ignored due to low quality integration and a worse structure model
 obtained.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (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_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1732P)²+0.0617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1703
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.2604
_refine_ls_wR_factor_gt          0.2472
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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 0.30455(19) 0.50330(10) 0.55887(9) 0.0489(4) Uani 1 1 d . . . . .
C1 C 0.0828(8) 0.1470(5) 0.4235(4) 0.0590(13) Uani 1 1 d . . . . .
H1A H -0.008037 0.206739 0.457632 0.088 Uiso 1 1 calc R U . . .
H1B H 0.150472 0.072880 0.467794 0.088 Uiso 1 1 calc R U . . .
H1C H -0.008581 0.104284 0.366159 0.088 Uiso 1 1 calc R U . . .
P1 P 0.2952(2) 0.25259(13) 0.38436(9) 0.0479(5) Uani 1 1 d . . . . .
Be1 Be 0.5003(9) 0.3566(7) 0.5041(4) 0.0489(14) Uani 1 1 d . . . . .
Cl2 Cl 0.6603(2) 0.22740(13) 0.59774(9) 0.0563(5) Uani 1 1 d . . . . .
C2 C 0.4430(9) 0.1328(6) 0.3197(4) 0.0621(13) Uani 1 1 d . . . . .
H2A H 0.547596 0.185382 0.288355 0.093 Uiso 1 1 calc R U . . .
H2B H 0.339819 0.082966 0.269624 0.093 Uiso 1 1 calc R U . . .
H2C H 0.522201 0.064720 0.365876 0.093 Uiso 1 1 calc R U . . .
C3 C 0.1522(10) 0.3712(6) 0.2919(4) 0.0652(14) Uani 1 1 d . . . . .
H3A H 0.259269 0.426166 0.263678 0.098 Uiso 1 1 calc R U . . .
H3B H 0.059132 0.434807 0.322075 0.098 Uiso 1 1 calc R U . . .
H3C H 0.061272 0.316598 0.240244 0.098 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 Be1 2.080(6) . ?
Cl1 Be1 2.093(6) 3_666 ?
C1 P1 1.815(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
P1 C2 1.800(5) . ?
P1 C3 1.818(5) . ?
P1 Be1 2.148(6) . ?
Be1 Cl2 1.931(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
Be1 Cl1 Be1 81.8(3) . 3_666 ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 P1 C1 105.0(3) . . ?
C2 P1 C3 105.6(3) . . ?
C1 P1 C3 105.4(3) . . ?
C2 P1 Be1 113.2(2) . . ?
C1 P1 Be1 112.7(2) . . ?
C3 P1 Be1 114.1(3) . . ?
Cl2 Be1 Cl1 116.4(3) . . ?
Cl2 Be1 Cl1 114.8(3) . 3_666 ?
Cl1 Be1 Cl1 98.2(3) . 3_666 ?
Cl2 Be1 P1 113.0(3) . . ?
Cl1 Be1 P1 106.7(3) . . ?
Cl1 Be1 P1 106.1(3) 3_666 . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?


_refine_diff_density_max         1.083
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.167



# start Validation Reply Form
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Elongated reflections, non-merohedrally twinned and weakly diffracting
crystal.
;
_vrf_PLAT020_1                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.179 Report
RESPONSE: Elongated reflections, non-merohedrally twinned and weakly diffracting
crystal.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.26 Report
RESPONSE: Elongated reflections, non-merohedrally twinned and weakly diffracting
crystal.
;
_vrf_PLAT906_1                   
;
PROBLEM: Large K Value in the Analysis of Variance ......      4.939 Check
RESPONSE: Elongated reflections, non-merohedrally twinned and weakly diffracting
crystal.
;
_vrf_PLAT911_1                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: A few reflections could not be collected using the selected
measurement strategy and the instrument.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2239421'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Bis(tricyclohexyl)phosphine berylliumchloride'
_chemical_name_common            'non det.'
_chemical_melting_point          'non det.'
_chemical_formula_moiety         'C36 H66 Be2 Cl4 P2, 2(C6 D6)'
_chemical_formula_sum            'C48 H66 Be2 Cl4 P2 D12'
_chemical_formula_weight         889.0012

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3749(4)
_cell_length_b                   10.6551(5)
_cell_length_c                   15.0815(7)
_cell_angle_alpha                69.384(3)
_cell_angle_beta                 82.093(4)
_cell_angle_gamma                71.718(4)
_cell_volume                     1195.48(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15532
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      53.5

_exptl_crystal_description       column
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'non det.'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.346
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 11 3 0.2550
27 19 30 0.3003
25 2 30 0.2691
30 -14 -15 0.2668
30 16 -11 0.2561
1 1 10 0.3934
-15 -2 -1 0.1811
-30 24 11 0.3267
-30 -23 -3 0.2850
-3 -4 -30 0.3929
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            15532
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         26.745
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5046
_reflns_number_gt                4538
_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 v1.81 (Stoe, 2018)'
_computing_cell_refinement       'X-Area v1.81 (Stoe, 2018)'
_computing_data_reduction        'X-Area v1.81 (Stoe, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.5.2 (Brandenburg, 2018)'
_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)+(0.0411P)²+0.2876P] 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         5046
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C00A C 0.14787(15) 0.71588(13) 0.81764(8) 0.0258(2) Uani 1 1 d . . . . .
H00G H 0.115327 0.661562 0.785356 0.031 Uiso 1 1 calc R U . . .
H00H H 0.239295 0.651320 0.861153 0.031 Uiso 1 1 calc R U . . .
C00B C -0.00343(15) 0.77546(13) 0.87495(9) 0.0280(3) Uani 1 1 d . . . . .
H00I H -0.100544 0.828224 0.833123 0.034 Uiso 1 1 calc R U . . .
H00J H -0.034439 0.697507 0.926009 0.034 Uiso 1 1 calc R U . . .
C00C C 0.24500(16) 0.52695(13) 0.54542(9) 0.0289(3) Uani 1 1 d . . . . .
H00K H 0.341375 0.518329 0.499710 0.035 Uiso 1 1 calc R U . . .
H00L H 0.221254 0.435200 0.572098 0.035 Uiso 1 1 calc R U . . .
C00D C 0.03411(16) 0.87179(13) 0.91849(9) 0.0278(3) Uani 1 1 d . . . . .
H00M H 0.124528 0.817346 0.964674 0.033 Uiso 1 1 calc R U . . .
H00N H -0.067677 0.911371 0.952865 0.033 Uiso 1 1 calc R U . . .
C00E C 0.69544(15) 0.55462(13) 0.69304(8) 0.0268(2) Uani 1 1 d . . . . .
H00O H 0.661081 0.539893 0.638076 0.032 Uiso 1 1 calc R U . . .
H00P H 0.757002 0.626212 0.668638 0.032 Uiso 1 1 calc R U . . .
C00F C 0.29197(16) 0.56461(12) 0.62540(9) 0.0264(2) Uani 1 1 d . . . . .
H00Q H 0.395574 0.493904 0.655084 0.032 Uiso 1 1 calc R U . . .
H00R H 0.200500 0.563836 0.674570 0.032 Uiso 1 1 calc R U . . .
C00G C 0.09161(15) 0.63689(13) 0.49380(9) 0.0278(3) Uani 1 1 d . . . . .
H00S H -0.007859 0.638408 0.537709 0.033 Uiso 1 1 calc R U . . .
H00T H 0.068963 0.612122 0.440297 0.033 Uiso 1 1 calc R U . . .
C00H C 0.30479(17) 0.28814(14) 0.90705(10) 0.0335(3) Uani 1 1 d . . . . .
H00U H 0.206818 0.348550 0.925968 0.040 Uiso 1 1 calc R U . . .
C00I C 0.08877(16) 0.99073(13) 0.84191(9) 0.0280(3) Uani 1 1 d . . . . .
H00V H -0.004082 1.048358 0.797761 0.034 Uiso 1 1 calc R U . . .
H00W H 0.113735 1.051449 0.871726 0.034 Uiso 1 1 calc R U . . .
C00J C 0.70655(16) 0.48873(13) 0.89897(8) 0.0278(3) Uani 1 1 d . . . . .
H00X H 0.742648 0.503967 0.953237 0.033 Uiso 1 1 calc R U . . .
H00Y H 0.644039 0.417876 0.924506 0.033 Uiso 1 1 calc R U . . .
C00K C 0.81144(16) 0.41734(14) 0.75444(9) 0.0310(3) Uani 1 1 d . . . . .
H00Z H 0.753279 0.343533 0.774024 0.037 Uiso 1 1 calc R U . . .
H010 H 0.913885 0.387659 0.716821 0.037 Uiso 1 1 calc R U . . .
C00L C 0.11952(16) 0.78201(13) 0.45622(9) 0.0278(3) Uani 1 1 d . . . . .
H011 H 0.016155 0.852350 0.425962 0.033 Uiso 1 1 calc R U . . .
H012 H 0.211862 0.783119 0.407574 0.033 Uiso 1 1 calc R U . . .
C00M C 0.31199(16) 0.26883(14) 0.82042(9) 0.0322(3) Uani 1 1 d . . . . .
H013 H 0.218246 0.315040 0.780352 0.039 Uiso 1 1 calc R U . . .
C00N C 0.86138(16) 0.43386(14) 0.84223(9) 0.0304(3) Uani 1 1 d . . . . .
H014 H 0.930870 0.499630 0.822843 0.036 Uiso 1 1 calc R U . . .
H015 H 0.930003 0.342236 0.882637 0.036 Uiso 1 1 calc R U . . .
C00O C 0.45514(17) 0.18251(14) 0.79189(10) 0.0344(3) Uani 1 1 d . . . . .
H016 H 0.460531 0.169971 0.732116 0.041 Uiso 1 1 calc R U . . .
C00P C 0.59046(18) 0.11457(16) 0.85115(13) 0.0427(3) Uani 1 1 d . . . . .
H017 H 0.689242 0.055344 0.831891 0.051 Uiso 1 1 calc R U . . .
C00Q C 0.43964(19) 0.21981(16) 0.96597(11) 0.0405(3) Uani 1 1 d . . . . .
H018 H 0.434497 0.232651 1.025626 0.049 Uiso 1 1 calc R U . . .
C00R C 0.5825(2) 0.13246(17) 0.93801(13) 0.0481(4) Uani 1 1 d . . . . .
H019 H 0.675284 0.084764 0.978724 0.058 Uiso 1 1 calc R U . . .
Be0S Be 0.53303(19) 0.92309(16) 0.59474(11) 0.0232(3) Uani 1 1 d . . . . .
Cl01 Cl 0.36370(3) 1.11687(3) 0.53092(2) 0.02321(8) Uani 1 1 d . . . . .
Cl02 Cl 0.69829(4) 0.93010(3) 0.66929(2) 0.02778(8) Uani 1 1 d . . . . .
P3 P 0.39716(4) 0.76764(3) 0.67164(2) 0.01941(8) Uani 1 1 d . . . . .
C004 C 0.21283(14) 0.83232(12) 0.74323(8) 0.0219(2) Uani 1 1 d . . . . .
H004 H 0.119849 0.889369 0.697908 0.026 Uiso 1 1 calc R U . . .
C005 C 0.59032(15) 0.62599(12) 0.83787(8) 0.0241(2) Uani 1 1 d . . . . .
H00A H 0.649056 0.699494 0.817064 0.029 Uiso 1 1 calc R U . . .
H00B H 0.488842 0.656503 0.875865 0.029 Uiso 1 1 calc R U . . .
C006 C 0.16390(15) 0.82043(12) 0.53658(8) 0.0240(2) Uani 1 1 d . . . . .
H00C H 0.067964 0.826608 0.582760 0.029 Uiso 1 1 calc R U . . .
H00D H 0.185310 0.913106 0.510506 0.029 Uiso 1 1 calc R U . . .
C007 C 0.53780(14) 0.60730(12) 0.75054(8) 0.0219(2) Uani 1 1 d . . . . .
H007 H 0.477010 0.533974 0.773465 0.026 Uiso 1 1 calc R U . . .
C008 C 0.32084(14) 0.71001(12) 0.58700(8) 0.0214(2) Uani 1 1 d . . . . .
H008 H 0.411240 0.705223 0.536515 0.026 Uiso 1 1 calc R U . . .
C009 C 0.24461(15) 0.93294(12) 0.78684(8) 0.0252(2) Uani 1 1 d . . . . .
H00E H 0.340327 0.882659 0.829901 0.030 Uiso 1 1 calc R U . . .
H00F H 0.274755 1.011328 0.735790 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
C00A C00B 1.5285(16) . ?
C00A C004 1.5394(15) . ?
C00A H00G 0.9900 . ?
C00A H00H 0.9900 . ?
C00B C00D 1.5223(17) . ?
C00B H00I 0.9900 . ?
C00B H00J 0.9900 . ?
C00C C00G 1.5223(18) . ?
C00C C00F 1.5301(16) . ?
C00C H00K 0.9900 . ?
C00C H00L 0.9900 . ?
C00D C00I 1.5288(17) . ?
C00D H00M 0.9900 . ?
C00D H00N 0.9900 . ?
C00E C00K 1.5307(17) . ?
C00E C007 1.5404(16) . ?
C00E H00O 0.9900 . ?
C00E H00P 0.9900 . ?
C00F C008 1.5358(15) . ?
C00F H00Q 0.9900 . ?
C00F H00R 0.9900 . ?
C00G C00L 1.5297(17) . ?
C00G H00S 0.9900 . ?
C00G H00T 0.9900 . ?
C00H C00Q 1.378(2) . ?
C00H C00M 1.383(2) . ?
C00H H00U 0.9500 . ?
C00I C009 1.5265(16) . ?
C00I H00V 0.9900 . ?
C00I H00W 0.9900 . ?
C00J C00N 1.5253(17) . ?
C00J C005 1.5297(16) . ?
C00J H00X 0.9900 . ?
C00J H00Y 0.9900 . ?
C00K C00N 1.5238(18) . ?
C00K H00Z 0.9900 . ?
C00K H010 0.9900 . ?
C00L C006 1.5308(16) . ?
C00L H011 0.9900 . ?
C00L H012 0.9900 . ?
C00M C00O 1.3833(19) . ?
C00M H013 0.9500 . ?
C00N H014 0.9900 . ?
C00N H015 0.9900 . ?
C00O C00P 1.384(2) . ?
C00O H016 0.9500 . ?
C00P C00R 1.379(2) . ?
C00P H017 0.9500 . ?
C00Q C00R 1.384(2) . ?
C00Q H018 0.9500 . ?
C00R H019 0.9500 . ?
Be0S Cl02 1.9332(15) . ?
Be0S Cl01 2.0832(15) . ?
Be0S Cl01 2.0994(15) 2_676 ?
Be0S P3 2.2022(15) . ?
P3 C007 1.8476(11) . ?
P3 C004 1.8499(12) . ?
P3 C008 1.8542(11) . ?
C004 C009 1.5415(16) . ?
C004 H004 1.0000 . ?
C005 C007 1.5385(16) . ?
C005 H00A 0.9900 . ?
C005 H00B 0.9900 . ?
C006 C008 1.5377(16) . ?
C006 H00C 0.9900 . ?
C006 H00D 0.9900 . ?
C007 H007 1.0000 . ?
C008 H008 1.0000 . ?
C009 H00E 0.9900 . ?
C009 H00F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B C00A C004 111.69(10) . . ?
C00B C00A H00G 109.3 . . ?
C004 C00A H00G 109.3 . . ?
C00B C00A H00H 109.3 . . ?
C004 C00A H00H 109.3 . . ?
H00G C00A H00H 107.9 . . ?
C00D C00B C00A 111.63(10) . . ?
C00D C00B H00I 109.3 . . ?
C00A C00B H00I 109.3 . . ?
C00D C00B H00J 109.3 . . ?
C00A C00B H00J 109.3 . . ?
H00I C00B H00J 108.0 . . ?
C00G C00C C00F 111.65(10) . . ?
C00G C00C H00K 109.3 . . ?
C00F C00C H00K 109.3 . . ?
C00G C00C H00L 109.3 . . ?
C00F C00C H00L 109.3 . . ?
H00K C00C H00L 108.0 . . ?
C00B C00D C00I 110.78(10) . . ?
C00B C00D H00M 109.5 . . ?
C00I C00D H00M 109.5 . . ?
C00B C00D H00N 109.5 . . ?
C00I C00D H00N 109.5 . . ?
H00M C00D H00N 108.1 . . ?
C00K C00E C007 110.87(10) . . ?
C00K C00E H00O 109.5 . . ?
C007 C00E H00O 109.5 . . ?
C00K C00E H00P 109.5 . . ?
C007 C00E H00P 109.5 . . ?
H00O C00E H00P 108.1 . . ?
C00C C00F C008 110.54(10) . . ?
C00C C00F H00Q 109.5 . . ?
C008 C00F H00Q 109.5 . . ?
C00C C00F H00R 109.5 . . ?
C008 C00F H00R 109.5 . . ?
H00Q C00F H00R 108.1 . . ?
C00C C00G C00L 110.95(10) . . ?
C00C C00G H00S 109.4 . . ?
C00L C00G H00S 109.4 . . ?
C00C C00G H00T 109.4 . . ?
C00L C00G H00T 109.4 . . ?
H00S C00G H00T 108.0 . . ?
C00Q C00H C00M 120.05(13) . . ?
C00Q C00H H00U 120.0 . . ?
C00M C00H H00U 120.0 . . ?
C009 C00I C00D 110.75(10) . . ?
C009 C00I H00V 109.5 . . ?
C00D C00I H00V 109.5 . . ?
C009 C00I H00W 109.5 . . ?
C00D C00I H00W 109.5 . . ?
H00V C00I H00W 108.1 . . ?
C00N C00J C005 111.53(10) . . ?
C00N C00J H00X 109.3 . . ?
C005 C00J H00X 109.3 . . ?
C00N C00J H00Y 109.3 . . ?
C005 C00J H00Y 109.3 . . ?
H00X C00J H00Y 108.0 . . ?
C00N C00K C00E 111.17(10) . . ?
C00N C00K H00Z 109.4 . . ?
C00E C00K H00Z 109.4 . . ?
C00N C00K H010 109.4 . . ?
C00E C00K H010 109.4 . . ?
H00Z C00K H010 108.0 . . ?
C00G C00L C006 110.80(10) . . ?
C00G C00L H011 109.5 . . ?
C006 C00L H011 109.5 . . ?
C00G C00L H012 109.5 . . ?
C006 C00L H012 109.5 . . ?
H011 C00L H012 108.1 . . ?
C00H C00M C00O 120.26(13) . . ?
C00H C00M H013 119.9 . . ?
C00O C00M H013 119.9 . . ?
C00K C00N C00J 111.12(10) . . ?
C00K C00N H014 109.4 . . ?
C00J C00N H014 109.4 . . ?
C00K C00N H015 109.4 . . ?
C00J C00N H015 109.4 . . ?
H014 C00N H015 108.0 . . ?
C00M C00O C00P 119.45(14) . . ?
C00M C00O H016 120.3 . . ?
C00P C00O H016 120.3 . . ?
C00R C00P C00O 120.29(14) . . ?
C00R C00P H017 119.9 . . ?
C00O C00P H017 119.9 . . ?
C00H C00Q C00R 119.85(14) . . ?
C00H C00Q H018 120.1 . . ?
C00R C00Q H018 120.1 . . ?
C00P C00R C00Q 120.08(14) . . ?
C00P C00R H019 120.0 . . ?
C00Q C00R H019 120.0 . . ?
Cl02 Be0S Cl01 114.00(7) . . ?
Cl02 Be0S Cl01 112.84(7) . 2_676 ?
Cl01 Be0S Cl01 96.70(6) . 2_676 ?
Cl02 Be0S P3 113.84(7) . . ?
Cl01 Be0S P3 110.33(7) . . ?
Cl01 Be0S P3 107.73(7) 2_676 . ?
Be0S Cl01 Be0S 83.30(6) . 2_676 ?
C007 P3 C004 108.20(5) . . ?
C007 P3 C008 105.37(5) . . ?
C004 P3 C008 107.35(5) . . ?
C007 P3 Be0S 111.29(6) . . ?
C004 P3 Be0S 114.05(5) . . ?
C008 P3 Be0S 110.15(5) . . ?
C00A C004 C009 112.17(9) . . ?
C00A C004 P3 114.06(8) . . ?
C009 C004 P3 111.46(8) . . ?
C00A C004 H004 106.2 . . ?
C009 C004 H004 106.2 . . ?
P3 C004 H004 106.2 . . ?
C00J C005 C007 110.60(10) . . ?
C00J C005 H00A 109.5 . . ?
C007 C005 H00A 109.5 . . ?
C00J C005 H00B 109.5 . . ?
C007 C005 H00B 109.5 . . ?
H00A C005 H00B 108.1 . . ?
C00L C006 C008 110.53(10) . . ?
C00L C006 H00C 109.5 . . ?
C008 C006 H00C 109.5 . . ?
C00L C006 H00D 109.5 . . ?
C008 C006 H00D 109.5 . . ?
H00C C006 H00D 108.1 . . ?
C005 C007 C00E 109.80(9) . . ?
C005 C007 P3 114.07(8) . . ?
C00E C007 P3 109.06(8) . . ?
C005 C007 H007 107.9 . . ?
C00E C007 H007 107.9 . . ?
P3 C007 H007 107.9 . . ?
C00F C008 C006 110.33(9) . . ?
C00F C008 P3 116.85(8) . . ?
C006 C008 P3 111.37(8) . . ?
C00F C008 H008 105.8 . . ?
C006 C008 H008 105.8 . . ?
P3 C008 H008 105.8 . . ?
C00I C009 C004 110.91(10) . . ?
C00I C009 H00E 109.5 . . ?
C004 C009 H00E 109.5 . . ?
C00I C009 H00F 109.5 . . ?
C004 C009 H00F 109.5 . . ?
H00E C009 H00F 108.0 . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.042



# start Validation Reply Form
_vrf_PLAT043_1_a                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      12.14 Check
RESPONSE: Checkcif does not take deuterium atoms into account, therefore,
the calculated weight is smaller than the reported one.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2239420'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-03-23 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 H18 Be2 I4 P2'
_chemical_formula_weight         677.76

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'
P P 0.2955 0.4335 '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                   6.9935(2)
_cell_length_b                   13.2512(2)
_cell_length_c                   10.5272(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.498(2)
_cell_angle_gamma                90
_cell_volume                     969.31(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28666
_cell_measurement_theta_min      5.39
_cell_measurement_theta_max      79.16

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    51.819
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0002
_exptl_absorpt_correction_T_max  0.0036
_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      293(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            17624
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.388
_diffrn_reflns_theta_max         78.522
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2067
_reflns_number_gt                2012
_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 WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (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_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1193P)²+3.4572P] 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         2067
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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 0.72221(6) 0.58484(3) 0.50813(4) 0.0255(2) Uani 1 1 d . . . . .
C1 C 0.8304(12) 0.4442(8) 0.1818(8) 0.0375(17) Uani 1 1 d . . . . .
H1A H 0.886252 0.391094 0.136165 0.056 Uiso 1 1 calc R U . . .
H1B H 0.924616 0.469758 0.247355 0.056 Uiso 1 1 calc R U . . .
H1C H 0.788539 0.497647 0.123651 0.056 Uiso 1 1 calc R U . . .
P1 P 0.6243(2) 0.39495(13) 0.25484(16) 0.0226(4) Uani 1 1 d . . . . .
Be1 Be 0.4773(15) 0.5072(7) 0.3509(8) 0.0264(17) Uani 1 1 d . . . . .
I2 I 0.31117(6) 0.61811(3) 0.20913(4) 0.0298(2) Uani 1 1 d . . . . .
C2 C 0.4692(12) 0.3375(6) 0.1243(7) 0.0316(15) Uani 1 1 d . . . . .
H2A H 0.538266 0.285036 0.086234 0.047 Uiso 1 1 calc R U . . .
H2B H 0.429650 0.387850 0.061127 0.047 Uiso 1 1 calc R U . . .
H2C H 0.357794 0.309404 0.156601 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7183(13) 0.2913(6) 0.3565(8) 0.0378(18) Uani 1 1 d . . . . .
H3A H 0.791717 0.246935 0.308722 0.057 Uiso 1 1 calc R U . . .
H3B H 0.613398 0.254727 0.386016 0.057 Uiso 1 1 calc R U . . .
H3C H 0.799492 0.317638 0.428593 0.057 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
I1 Be1 2.467(10) . ?
I1 Be1 2.471(9) 3_666 ?
C1 P1 1.829(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
P1 C3 1.818(8) . ?
P1 C2 1.818(7) . ?
P1 Be1 2.128(10) . ?
Be1 I2 2.312(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 I1 Be1 78.5(3) . 3_666 ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 P1 C2 105.9(4) . . ?
C3 P1 C1 105.5(4) . . ?
C2 P1 C1 105.2(4) . . ?
C3 P1 Be1 114.2(4) . . ?
C2 P1 Be1 111.9(4) . . ?
C1 P1 Be1 113.3(4) . . ?
P1 Be1 I2 111.8(4) . . ?
P1 Be1 I1 105.9(4) . . ?
I2 Be1 I1 115.4(4) . . ?
P1 Be1 I1 106.0(4) . 3_666 ?
I2 Be1 I1 115.1(4) . 3_666 ?
I1 Be1 I1 101.5(3) . 3_666 ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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
C2 H2C I2 0.96 3.19 4.019(8) 145.2 2_545 yes
C3 H3A I2 0.96 3.28 4.134(8) 148.7 2_645 yes

_refine_diff_density_max         2.708
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.362



####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2239422'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H66 Be2 Br4 P2'
_chemical_formula_sum            'C36 H66 Be2 Br4 P2'
_chemical_formula_weight         898.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5773(19)
_cell_length_b                   10.134(2)
_cell_length_c                   10.971(2)
_cell_angle_alpha                95.17(3)
_cell_angle_beta                 110.54(3)
_cell_angle_gamma                90.53(3)
_cell_volume                     992.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16258
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      58.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.161
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1904
_exptl_absorpt_correction_T_max  0.5439
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;

_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_probe          x-ray
_diffrn_source_voltage           50.0
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 310 frames, detector distance = 100 mm
;

_diffrn_reflns_number            16237
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5339
_reflns_number_gt                3850
_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 v1.81 (Stoe, 2018)'
_computing_cell_refinement       'X-Area v1.81 (Stoe, 2018)'
_computing_data_reduction        'X-Area v1.81 (Stoe, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.5.2 (Brandenburg, 2018)'
_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)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5339
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Br01 Br 0.34106(3) 0.40527(3) 0.45744(3) 0.02619(8) Uani 1 1 d . . . . .
Br02 Br 0.59973(3) 0.39759(3) 0.78448(3) 0.03230(9) Uani 1 1 d . . . . .
P003 P 0.40054(8) 0.69542(7) 0.69819(7) 0.02277(15) Uani 1 1 d . . . . .
C004 C 0.3440(3) 0.8151(3) 0.5732(3) 0.0241(5) Uani 1 1 d . . . . .
H004 H 0.433264 0.830501 0.548183 0.029 Uiso 1 1 calc R U . . .
C005 C 0.3042(4) 0.9524(3) 0.6189(3) 0.0325(6) Uani 1 1 d . . . . .
H00A H 0.215569 0.943097 0.644546 0.039 Uiso 1 1 calc R U . . .
H00B H 0.388174 0.990554 0.696903 0.039 Uiso 1 1 calc R U . . .
C006 C 0.5301(3) 0.7941(3) 0.8440(2) 0.0249(6) Uani 1 1 d . . . . .
H006 H 0.473869 0.870273 0.864917 0.030 Uiso 1 1 calc R U . . .
C007 C 0.5869(3) 0.7195(3) 0.9662(3) 0.0295(6) Uani 1 1 d . . . . .
H00C H 0.501251 0.681415 0.983917 0.035 Uiso 1 1 calc R U . . .
H00D H 0.647966 0.645648 0.951358 0.035 Uiso 1 1 calc R U . . .
C008 C 0.7592(3) 0.9461(3) 0.9338(3) 0.0312(6) Uani 1 1 d . . . . .
H00E H 0.846863 0.980177 0.916354 0.037 Uiso 1 1 calc R U . . .
H00F H 0.700771 1.022699 0.946606 0.037 Uiso 1 1 calc R U . . .
C009 C 0.6632(3) 0.8534(3) 0.8166(3) 0.0275(6) Uani 1 1 d . . . . .
H00G H 0.724061 0.781125 0.798233 0.033 Uiso 1 1 calc R U . . .
H00H H 0.626294 0.903074 0.738503 0.033 Uiso 1 1 calc R U . . .
C00A C 0.1940(3) 0.7568(3) 0.8282(3) 0.0297(6) Uani 1 1 d . . . . .
H00I H 0.271114 0.757544 0.916432 0.036 Uiso 1 1 calc R U . . .
H00J H 0.194544 0.846368 0.798902 0.036 Uiso 1 1 calc R U . . .
C00B C 0.8124(3) 0.8758(3) 1.0580(3) 0.0325(6) Uani 1 1 d . . . . .
H00K H 0.868104 0.940190 1.133267 0.039 Uiso 1 1 calc R U . . .
H00L H 0.880891 0.805936 1.049484 0.039 Uiso 1 1 calc R U . . .
C00C C 0.2717(4) 1.0462(3) 0.5130(3) 0.0349(7) Uani 1 1 d . . . . .
H00M H 0.363713 1.063231 0.494166 0.042 Uiso 1 1 calc R U . . .
H00N H 0.241489 1.131807 0.544832 0.042 Uiso 1 1 calc R U . . .
C00D C 0.2195(3) 0.7607(3) 0.4472(3) 0.0331(6) Uani 1 1 d . . . . .
H00O H 0.247431 0.674080 0.415162 0.040 Uiso 1 1 calc R U . . .
H00P H 0.126924 0.746007 0.465750 0.040 Uiso 1 1 calc R U . . .
C00E C 0.6806(3) 0.8134(3) 1.0831(3) 0.0309(6) Uani 1 1 d . . . . .
H00Q H 0.718020 0.764122 1.161330 0.037 Uiso 1 1 calc R U . . .
H00R H 0.617626 0.884199 1.100665 0.037 Uiso 1 1 calc R U . . .
C00F C 0.2308(3) 0.6555(3) 0.7338(3) 0.0289(6) Uani 1 1 d . . . . .
H00S H 0.146231 0.656230 0.648609 0.035 Uiso 1 1 calc R U . . .
C00G C 0.1902(4) 0.8544(3) 0.3416(3) 0.0359(7) Uani 1 1 d . . . . .
H00T H 0.107810 0.816634 0.262240 0.043 Uiso 1 1 calc R U . . .
H00U H 0.280524 0.864609 0.318522 0.043 Uiso 1 1 calc R U . . .
C00H C 0.1490(3) 0.9897(3) 0.3882(3) 0.0314(6) Uani 1 1 d . . . . .
H00V H 0.134566 1.050749 0.319618 0.038 Uiso 1 1 calc R U . . .
H00W H 0.054075 0.980879 0.404356 0.038 Uiso 1 1 calc R U . . .
C00I C 0.0315(3) 0.5871(3) 0.8725(3) 0.0382(7) Uani 1 1 d . . . . .
H00X H -0.071767 0.567593 0.867920 0.046 Uiso 1 1 calc R U . . .
H00Y H 0.099177 0.582179 0.963855 0.046 Uiso 1 1 calc R U . . .
C00J C 0.2255(4) 0.5155(3) 0.7743(3) 0.0368(7) Uani 1 1 d . . . . .
H00Z H 0.244445 0.450316 0.709668 0.044 Uiso 1 1 calc R U . . .
H010 H 0.304193 0.508864 0.860558 0.044 Uiso 1 1 calc R U . . .
C00K C 0.0729(3) 0.4843(3) 0.7820(3) 0.0380(7) Uani 1 1 d . . . . .
H011 H -0.003774 0.480537 0.693198 0.046 Uiso 1 1 calc R U . . .
H012 H 0.073004 0.395927 0.813845 0.046 Uiso 1 1 calc R U . . .
C00L C 0.0432(4) 0.7240(3) 0.8345(3) 0.0381(7) Uani 1 1 d . . . . .
H013 H 0.023607 0.789172 0.898701 0.046 Uiso 1 1 calc R U . . .
H014 H -0.034329 0.731860 0.747867 0.046 Uiso 1 1 calc R U . . .
Be0M Be 0.5024(4) 0.5205(4) 0.6360(3) 0.0269(7) 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
Br01 Be0M 2.240(4) . ?
Br01 Be0M 2.250(3) 2_666 ?
Br02 Be0M 2.096(4) . ?
P003 C006 1.843(3) . ?
P003 C00F 1.850(3) . ?
P003 C004 1.853(3) . ?
P003 Be0M 2.200(4) . ?
C004 C00D 1.527(4) . ?
C004 C005 1.533(4) . ?
C004 H004 1.0000 . ?
C005 C00C 1.516(4) . ?
C005 H00A 0.9900 . ?
C005 H00B 0.9900 . ?
C006 C007 1.531(4) . ?
C006 C009 1.539(3) . ?
C006 H006 1.0000 . ?
C007 C00E 1.521(4) . ?
C007 H00C 0.9900 . ?
C007 H00D 0.9900 . ?
C008 C00B 1.522(4) . ?
C008 C009 1.523(4) . ?
C008 H00E 0.9900 . ?
C008 H00F 0.9900 . ?
C009 H00G 0.9900 . ?
C009 H00H 0.9900 . ?
C00A C00L 1.505(4) . ?
C00A C00F 1.523(4) . ?
C00A H00I 0.9900 . ?
C00A H00J 0.9900 . ?
C00B C00E 1.526(4) . ?
C00B H00K 0.9900 . ?
C00B H00L 0.9900 . ?
C00C C00H 1.517(4) . ?
C00C H00M 0.9900 . ?
C00C H00N 0.9900 . ?
C00D C00G 1.515(4) . ?
C00D H00O 0.9900 . ?
C00D H00P 0.9900 . ?
C00E H00Q 0.9900 . ?
C00E H00R 0.9900 . ?
C00F C00J 1.530(4) . ?
C00F H00S 1.0000 . ?
C00G C00H 1.524(4) . ?
C00G H00T 0.9900 . ?
C00G H00U 0.9900 . ?
C00H H00V 0.9900 . ?
C00H H00W 0.9900 . ?
C00I C00L 1.498(4) . ?
C00I C00K 1.525(4) . ?
C00I H00X 0.9900 . ?
C00I H00Y 0.9900 . ?
C00J C00K 1.526(4) . ?
C00J H00Z 0.9900 . ?
C00J H010 0.9900 . ?
C00K H011 0.9900 . ?
C00K H012 0.9900 . ?
C00L H013 0.9900 . ?
C00L H014 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Be0M Br01 Be0M 82.47(13) . 2_666 ?
C006 P003 C00F 107.24(12) . . ?
C006 P003 C004 103.75(12) . . ?
C00F P003 C004 105.75(13) . . ?
C006 P003 Be0M 112.89(14) . . ?
C00F P003 Be0M 113.83(13) . . ?
C004 P003 Be0M 112.60(13) . . ?
C00D C004 C005 109.2(3) . . ?
C00D C004 P003 113.55(19) . . ?
C005 C004 P003 116.02(18) . . ?
C00D C004 H004 105.7 . . ?
C005 C004 H004 105.7 . . ?
P003 C004 H004 105.7 . . ?
C00C C005 C004 111.9(2) . . ?
C00C C005 H00A 109.2 . . ?
C004 C005 H00A 109.2 . . ?
C00C C005 H00B 109.2 . . ?
C004 C005 H00B 109.2 . . ?
H00A C005 H00B 107.9 . . ?
C007 C006 C009 109.7(2) . . ?
C007 C006 P003 114.41(19) . . ?
C009 C006 P003 111.48(17) . . ?
C007 C006 H006 107.0 . . ?
C009 C006 H006 107.0 . . ?
P003 C006 H006 107.0 . . ?
C00E C007 C006 109.9(2) . . ?
C00E C007 H00C 109.7 . . ?
C006 C007 H00C 109.7 . . ?
C00E C007 H00D 109.7 . . ?
C006 C007 H00D 109.7 . . ?
H00C C007 H00D 108.2 . . ?
C00B C008 C009 111.6(2) . . ?
C00B C008 H00E 109.3 . . ?
C009 C008 H00E 109.3 . . ?
C00B C008 H00F 109.3 . . ?
C009 C008 H00F 109.3 . . ?
H00E C008 H00F 108.0 . . ?
C008 C009 C006 110.2(2) . . ?
C008 C009 H00G 109.6 . . ?
C006 C009 H00G 109.6 . . ?
C008 C009 H00H 109.6 . . ?
C006 C009 H00H 109.6 . . ?
H00G C009 H00H 108.1 . . ?
C00L C00A C00F 110.7(2) . . ?
C00L C00A H00I 109.5 . . ?
C00F C00A H00I 109.5 . . ?
C00L C00A H00J 109.5 . . ?
C00F C00A H00J 109.5 . . ?
H00I C00A H00J 108.1 . . ?
C008 C00B C00E 110.8(2) . . ?
C008 C00B H00K 109.5 . . ?
C00E C00B H00K 109.5 . . ?
C008 C00B H00L 109.5 . . ?
C00E C00B H00L 109.5 . . ?
H00K C00B H00L 108.1 . . ?
C005 C00C C00H 111.7(2) . . ?
C005 C00C H00M 109.3 . . ?
C00H C00C H00M 109.3 . . ?
C005 C00C H00N 109.3 . . ?
C00H C00C H00N 109.3 . . ?
H00M C00C H00N 107.9 . . ?
C00G C00D C004 111.9(2) . . ?
C00G C00D H00O 109.2 . . ?
C004 C00D H00O 109.2 . . ?
C00G C00D H00P 109.2 . . ?
C004 C00D H00P 109.2 . . ?
H00O C00D H00P 107.9 . . ?
C007 C00E C00B 111.1(2) . . ?
C007 C00E H00Q 109.4 . . ?
C00B C00E H00Q 109.4 . . ?
C007 C00E H00R 109.4 . . ?
C00B C00E H00R 109.4 . . ?
H00Q C00E H00R 108.0 . . ?
C00A C00F C00J 110.6(2) . . ?
C00A C00F P003 115.59(19) . . ?
C00J C00F P003 113.6(2) . . ?
C00A C00F H00S 105.3 . . ?
C00J C00F H00S 105.3 . . ?
P003 C00F H00S 105.3 . . ?
C00D C00G C00H 110.8(2) . . ?
C00D C00G H00T 109.5 . . ?
C00H C00G H00T 109.5 . . ?
C00D C00G H00U 109.5 . . ?
C00H C00G H00U 109.5 . . ?
H00T C00G H00U 108.1 . . ?
C00C C00H C00G 110.0(3) . . ?
C00C C00H H00V 109.7 . . ?
C00G C00H H00V 109.7 . . ?
C00C C00H H00W 109.7 . . ?
C00G C00H H00W 109.7 . . ?
H00V C00H H00W 108.2 . . ?
C00L C00I C00K 110.7(2) . . ?
C00L C00I H00X 109.5 . . ?
C00K C00I H00X 109.5 . . ?
C00L C00I H00Y 109.5 . . ?
C00K C00I H00Y 109.5 . . ?
H00X C00I H00Y 108.1 . . ?
C00K C00J C00F 109.9(3) . . ?
C00K C00J H00Z 109.7 . . ?
C00F C00J H00Z 109.7 . . ?
C00K C00J H010 109.7 . . ?
C00F C00J H010 109.7 . . ?
H00Z C00J H010 108.2 . . ?
C00I C00K C00J 112.4(2) . . ?
C00I C00K H011 109.1 . . ?
C00J C00K H011 109.1 . . ?
C00I C00K H012 109.1 . . ?
C00J C00K H012 109.1 . . ?
H011 C00K H012 107.9 . . ?
C00I C00L C00A 112.7(3) . . ?
C00I C00L H013 109.1 . . ?
C00A C00L H013 109.1 . . ?
C00I C00L H014 109.1 . . ?
C00A C00L H014 109.1 . . ?
H013 C00L H014 107.8 . . ?
Br02 Be0M P003 114.08(15) . . ?
Br02 Be0M Br01 111.34(16) . . ?
P003 Be0M Br01 111.42(17) . . ?
Br02 Be0M Br01 114.36(17) . 2_666 ?
P003 Be0M Br01 106.89(16) . 2_666 ?
Br01 Be0M Br01 97.52(13) . 2_666 ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.093



