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

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

data_Cj1484
_database_code_depnum_ccdc_archive 'CCDC 2079970'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 Be I2 N2'
_chemical_formula_weight         567.23

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

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

_cell_length_a                   18.8286(14)
_cell_length_b                   14.4611(9)
_cell_length_c                   8.3598(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2276.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5390
_cell_measurement_theta_min      3.5370
_cell_measurement_theta_max      30.6990

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    2.769
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13154
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.551
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2120
_reflns_number_gt                1814
_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       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+2.5273P] 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         2120
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.14748(2) 0.53663(2) 0.20702(2) 0.02592(12) Uani 1 1 d . . . . .
N1 N 0.28926(15) 0.55344(17) 0.6449(3) 0.0196(6) Uani 1 1 d . . . . .
C1 C 0.250000 0.500000 0.5453(5) 0.0195(9) Uani 1 2 d S T P . .
Be1 Be 0.250000 0.500000 0.3376(7) 0.0199(12) Uani 1 2 d S T P . .
C2 C 0.2745(2) 0.5338(2) 0.8024(4) 0.0259(8) Uani 1 1 d . . . . .
H2 H 0.295112 0.562348 0.893611 0.031 Uiso 1 1 calc R U . . .
C3 C 0.34140(17) 0.6201(2) 0.5926(4) 0.0211(7) Uani 1 1 d . . . . .
C4 C 0.31820(19) 0.7026(2) 0.5254(4) 0.0250(7) Uani 1 1 d . . . . .
C5 C 0.3708(2) 0.7645(2) 0.4753(4) 0.0309(8) Uani 1 1 d . . . . .
H5 H 0.356876 0.820454 0.424794 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4418(2) 0.7469(2) 0.4968(4) 0.0334(8) Uani 1 1 d . . . . .
C7 C 0.4622(2) 0.6636(2) 0.5674(4) 0.0318(8) Uani 1 1 d . . . . .
H7 H 0.511243 0.651233 0.583094 0.038 Uiso 1 1 calc R U . . .
C8 C 0.41260(18) 0.5985(2) 0.6150(4) 0.0269(7) Uani 1 1 d . . . . .
C9 C 0.2409(2) 0.7267(2) 0.5077(5) 0.0363(9) Uani 1 1 d . . . . .
H9A H 0.220594 0.691802 0.418227 0.054 Uiso 1 1 calc R U . . .
H9B H 0.236135 0.793116 0.486827 0.054 Uiso 1 1 calc R U . . .
H9C H 0.215599 0.710953 0.606435 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4975(2) 0.8170(3) 0.4454(6) 0.0488(11) Uani 1 1 d . . . . .
H10A H 0.485988 0.840139 0.338273 0.073 Uiso 1 1 calc R U . . .
H10B H 0.544320 0.787426 0.443489 0.073 Uiso 1 1 calc R U . . .
H10C H 0.498102 0.868713 0.521190 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4353(2) 0.5074(3) 0.6864(5) 0.0365(9) Uani 1 1 d . . . . .
H11A H 0.425300 0.507419 0.801424 0.055 Uiso 1 1 calc R U . . .
H11B H 0.486361 0.498591 0.669140 0.055 Uiso 1 1 calc R U . . .
H11C H 0.409076 0.456981 0.634995 0.055 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 2.280(3) . ?
N1 C1 1.355(4) . ?
N1 C2 1.375(4) . ?
N1 C3 1.444(4) . ?
C1 Be1 1.737(7) . ?
C2 C2 1.344(8) 2_565 ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 C8 1.389(5) . ?
C4 C5 1.398(5) . ?
C4 C9 1.504(5) . ?
C5 C6 1.374(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(5) . ?
C6 C10 1.520(5) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C11 1.509(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C1 N1 C2 111.1(3) . . ?
C1 N1 C3 124.4(3) . . ?
C2 N1 C3 124.4(3) . . ?
N1 C1 N1 104.2(4) 2_565 . ?
N1 C1 Be1 127.90(19) 2_565 . ?
N1 C1 Be1 127.90(19) . . ?
C1 Be1 I1 118.60(13) . . ?
C1 Be1 I1 118.60(13) . 2_565 ?
I1 Be1 I1 122.8(3) . 2_565 ?
C2 C2 N1 106.79(19) 2_565 . ?
C2 C2 H2 126.6 2_565 . ?
N1 C2 H2 126.6 . . ?
C4 C3 C8 123.4(3) . . ?
C4 C3 N1 118.8(3) . . ?
C8 C3 N1 117.7(3) . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C9 122.9(3) . . ?
C5 C4 C9 120.5(3) . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 C10 120.8(3) . . ?
C7 C6 C10 120.4(4) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 117.3(3) . . ?
C7 C8 C11 121.1(3) . . ?
C3 C8 C11 121.6(3) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N1 -0.15(17) . . . 2_565 ?
C3 N1 C1 N1 177.9(3) . . . 2_565 ?
C2 N1 C1 Be1 179.85(17) . . . . ?
C3 N1 C1 Be1 -2.1(3) . . . . ?
N1 C1 Be1 I1 61.61(14) 2_565 . . . ?
N1 C1 Be1 I1 -118.39(14) . . . . ?
N1 C1 Be1 I1 -118.39(14) 2_565 . . 2_565 ?
N1 C1 Be1 I1 61.61(14) . . . 2_565 ?
C1 N1 C2 C2 0.4(5) . . . 2_565 ?
C3 N1 C2 C2 -177.7(3) . . . 2_565 ?
C1 N1 C3 C4 73.7(4) . . . . ?
C2 N1 C3 C4 -108.5(4) . . . . ?
C1 N1 C3 C8 -107.4(3) . . . . ?
C2 N1 C3 C8 70.5(4) . . . . ?
C8 C3 C4 C5 1.7(5) . . . . ?
N1 C3 C4 C5 -179.4(3) . . . . ?
C8 C3 C4 C9 -177.6(3) . . . . ?
N1 C3 C4 C9 1.3(5) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
C9 C4 C5 C6 176.7(3) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C4 C5 C6 C10 -178.2(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C10 C6 C7 C8 -179.9(3) . . . . ?
C6 C7 C8 C3 -1.2(5) . . . . ?
C6 C7 C8 C11 178.1(3) . . . . ?
C4 C3 C8 C7 0.1(5) . . . . ?
N1 C3 C8 C7 -178.8(3) . . . . ?
C4 C3 C8 C11 -179.1(3) . . . . ?
N1 C3 C8 C11 2.0(5) . . . . ?

_refine_diff_density_max         0.929
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_Cj1482
_database_code_depnum_ccdc_archive 'CCDC 2079974'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 Be Br2 P2'
_chemical_formula_weight         705.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 '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'

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

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

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

_cell_length_a                   10.1607(5)
_cell_length_b                   10.8221(6)
_cell_length_c                   15.3532(7)
_cell_angle_alpha                79.165(4)
_cell_angle_beta                 84.319(4)
_cell_angle_gamma                69.715(5)
_cell_volume                     1554.26(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5761
_cell_measurement_theta_min      3.5630
_cell_measurement_theta_max      30.4070

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    2.737
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21335
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.297
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5775
_reflns_number_gt                4513
_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       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0957P)²+6.5746P] 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         5775
_refine_ls_number_parameters     379
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1850
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 1.07835(8) 0.69911(8) 0.18644(6) 0.0376(3) Uani 1 1 d . . . . .
P1 P 0.72689(15) 0.87956(15) 0.27758(9) 0.0109(3) Uani 1 1 d . . . . .
C1 C 0.7437(6) 0.7381(6) 0.2379(4) 0.0110(12) Uani 1 1 d . . . . .
Be1 Be 0.9156(9) 0.6286(8) 0.2333(5) 0.0189(17) Uani 1 1 d . . . . .
Br2 Br 0.97379(7) 0.42049(7) 0.26329(4) 0.0277(2) Uani 1 1 d . . . . .
P2 P 0.60716(15) 0.70995(14) 0.19981(9) 0.0106(3) Uani 1 1 d . . . . .
C2 C 0.8569(6) 0.8348(6) 0.3630(4) 0.0142(13) Uani 1 1 d . . . . .
C3 C 0.9350(6) 0.9129(7) 0.3716(4) 0.0193(14) Uani 1 1 d . . . . .
H3 H 0.920669 0.995407 0.332684 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0348(7) 0.8729(8) 0.4363(4) 0.0241(15) Uani 1 1 d . . . . .
H4 H 1.091229 0.925767 0.439594 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0515(7) 0.7558(7) 0.4960(4) 0.0259(16) Uani 1 1 d . . . . .
H5 H 1.117375 0.729737 0.541456 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9735(8) 0.6778(7) 0.4894(4) 0.0273(16) Uani 1 1 d . . . . .
H6 H 0.985130 0.597627 0.530517 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8770(7) 0.7149(6) 0.4228(4) 0.0206(14) Uani 1 1 d . . . . .
H7 H 0.824715 0.659045 0.417776 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7567(6) 1.0154(6) 0.1984(4) 0.0146(12) Uani 1 1 d . . . . .
C9 C 0.7442(7) 1.1384(7) 0.2212(4) 0.0206(14) Uani 1 1 d . . . . .
H9 H 0.714501 1.154572 0.279899 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7742(7) 1.2367(7) 0.1597(5) 0.0276(16) Uani 1 1 d . . . . .
H10 H 0.766659 1.319119 0.176407 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8154(7) 1.2150(7) 0.0732(5) 0.0271(16) Uani 1 1 d . . . . .
H11 H 0.835929 1.282507 0.030671 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8264(7) 1.0948(7) 0.0493(4) 0.0242(15) Uani 1 1 d . . . . .
H12 H 0.852772 1.080812 -0.010110 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7995(6) 0.9941(6) 0.1110(4) 0.0187(14) Uani 1 1 d . . . . .
H13 H 0.809886 0.911040 0.094189 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5588(6) 0.9540(6) 0.3329(4) 0.0139(12) Uani 1 1 d . . . . .
C15 C 0.5218(7) 0.8800(6) 0.4096(4) 0.0186(14) Uani 1 1 d . . . . .
H15 H 0.584887 0.794128 0.431768 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3942(7) 0.9300(7) 0.4540(4) 0.0207(14) Uani 1 1 d . . . . .
H16 H 0.370818 0.879463 0.506970 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3008(7) 1.0540(7) 0.4208(4) 0.0213(14) Uani 1 1 d . . . . .
H17 H 0.213389 1.089038 0.451301 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3344(7) 1.1263(6) 0.3438(4) 0.0203(14) Uani 1 1 d . . . . .
H18 H 0.268985 1.210318 0.320444 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4631(6) 1.0777(6) 0.3000(4) 0.0130(12) Uani 1 1 d . . . . .
H19 H 0.485943 1.129139 0.247271 0.016 Uiso 1 1 calc R U . . .
C20 C 0.6468(6) 0.6599(6) 0.0902(4) 0.0131(12) Uani 1 1 d . . . . .
C21 C 0.7856(7) 0.6186(6) 0.0559(4) 0.0175(13) Uani 1 1 d . . . . .
H21 H 0.860338 0.615061 0.089961 0.021 Uiso 1 1 calc R U . . .
C22 C 0.8130(7) 0.5831(6) -0.0277(4) 0.0221(15) Uani 1 1 d . U . . .
H22 H 0.906961 0.556242 -0.051056 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7050(7) 0.5863(6) -0.0782(4) 0.0203(14) Uani 1 1 d . . . . .
H23 H 0.725547 0.559546 -0.134946 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5687(7) 0.6282(7) -0.0457(4) 0.0219(14) Uani 1 1 d . . . . .
H24 H 0.494594 0.631876 -0.080380 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5391(7) 0.6654(6) 0.0386(4) 0.0165(13) Uani 1 1 d . . . . .
H25 H 0.444602 0.694649 0.060707 0.020 Uiso 1 1 calc R U . . .
C26 C 0.5533(6) 0.5788(6) 0.2702(4) 0.0135(13) Uani 1 1 d . . . . .
C27 C 0.4458(7) 0.5408(6) 0.2476(4) 0.0179(13) Uani 1 1 d . . . . .
H27 H 0.403135 0.579838 0.192170 0.022 Uiso 1 1 calc R U . . .
C28 C 0.3992(8) 0.4480(7) 0.3035(4) 0.0267(16) Uani 1 1 d . . . . .
H28 H 0.324263 0.424332 0.287401 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4640(8) 0.3894(7) 0.3839(4) 0.0242(15) Uani 1 1 d . . . . .
H29 H 0.433798 0.324291 0.422801 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5709(7) 0.4248(7) 0.4075(4) 0.0235(15) Uani 1 1 d . . . . .
H30 H 0.614610 0.384114 0.462431 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6154(7) 0.5199(6) 0.3512(4) 0.0175(13) Uani 1 1 d . . . . .
H31 H 0.688866 0.544942 0.368089 0.021 Uiso 1 1 calc R U . . .
C32 C 0.4484(6) 0.8536(6) 0.1818(4) 0.0113(12) Uani 1 1 d . . . . .
C33 C 0.4545(6) 0.9589(6) 0.1149(4) 0.0126(12) Uani 1 1 d . . . . .
H33 H 0.540054 0.953309 0.082093 0.015 Uiso 1 1 calc R U . . .
C34 C 0.3362(7) 1.0719(6) 0.0960(4) 0.0179(13) Uani 1 1 d . . . . .
H34 H 0.340938 1.143800 0.050967 0.021 Uiso 1 1 calc R U . . .
C35 C 0.2098(7) 1.0782(7) 0.1443(4) 0.0214(14) Uani 1 1 d . . . . .
H35 H 0.128004 1.154195 0.131884 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2054(7) 0.9754(7) 0.2086(4) 0.0243(15) Uani 1 1 d . . . . .
H36 H 0.119183 0.980800 0.240657 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3226(6) 0.8616(6) 0.2296(4) 0.0162(13) Uani 1 1 d . . . . .
H37 H 0.316769 0.791212 0.275587 0.019 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
Br1 Be1 2.066(9) . ?
P1 C1 1.701(6) . ?
P1 C8 1.815(6) . ?
P1 C14 1.817(6) . ?
P1 C2 1.834(6) . ?
C1 P2 1.697(6) . ?
C1 Be1 1.741(9) . ?
Be1 Br2 2.092(9) . ?
P2 C32 1.812(6) . ?
P2 C26 1.824(6) . ?
P2 C20 1.830(6) . ?
C2 C3 1.374(9) . ?
C2 C7 1.405(9) . ?
C3 C4 1.392(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.399(9) . ?
C8 C13 1.405(9) . ?
C9 C10 1.381(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.391(9) . ?
C14 C19 1.391(8) . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.392(9) . ?
C20 C21 1.403(9) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.387(9) . ?
C26 C31 1.389(8) . ?
C27 C28 1.375(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.394(8) . ?
C32 C33 1.397(8) . ?
C33 C34 1.394(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.351(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C8 116.8(3) . . ?
C1 P1 C14 115.0(3) . . ?
C8 P1 C14 105.3(3) . . ?
C1 P1 C2 107.6(3) . . ?
C8 P1 C2 106.2(3) . . ?
C14 P1 C2 105.0(3) . . ?
P2 C1 P1 123.2(3) . . ?
P2 C1 Be1 122.6(4) . . ?
P1 C1 Be1 114.0(4) . . ?
C1 Be1 Br1 120.6(5) . . ?
C1 Be1 Br2 124.5(5) . . ?
Br1 Be1 Br2 114.6(4) . . ?
C1 P2 C32 115.5(3) . . ?
C1 P2 C26 114.4(3) . . ?
C32 P2 C26 105.7(3) . . ?
C1 P2 C20 112.2(3) . . ?
C32 P2 C20 102.4(3) . . ?
C26 P2 C20 105.5(3) . . ?
C3 C2 C7 118.5(6) . . ?
C3 C2 P1 123.3(5) . . ?
C7 C2 P1 118.2(5) . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.1(6) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C13 118.5(6) . . ?
C9 C8 P1 123.1(5) . . ?
C13 C8 P1 118.3(5) . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C15 C14 C19 118.6(5) . . ?
C15 C14 P1 118.0(4) . . ?
C19 C14 P1 123.3(5) . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.3(6) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C25 C20 C21 119.0(5) . . ?
C25 C20 P2 120.3(4) . . ?
C21 C20 P2 120.6(5) . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.6(6) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C31 118.4(6) . . ?
C27 C26 P2 121.8(4) . . ?
C31 C26 P2 119.6(5) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.8(7) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.1(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 119.6(5) . . ?
C37 C32 P2 123.2(5) . . ?
C33 C32 P2 117.1(4) . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.1(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 122.5(6) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C32 C37 C36 118.5(6) . . ?
C32 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 P1 C1 P2 -92.0(4) . . . . ?
C14 P1 C1 P2 32.2(5) . . . . ?
C2 P1 C1 P2 148.8(4) . . . . ?
C8 P1 C1 Be1 84.3(5) . . . . ?
C14 P1 C1 Be1 -151.6(4) . . . . ?
C2 P1 C1 Be1 -35.0(5) . . . . ?
P2 C1 Be1 Br1 132.7(5) . . . . ?
P1 C1 Be1 Br1 -43.5(6) . . . . ?
P2 C1 Be1 Br2 -42.1(7) . . . . ?
P1 C1 Be1 Br2 141.6(4) . . . . ?
P1 C1 P2 C32 12.5(5) . . . . ?
Be1 C1 P2 C32 -163.5(5) . . . . ?
P1 C1 P2 C26 -110.5(4) . . . . ?
Be1 C1 P2 C26 73.6(5) . . . . ?
P1 C1 P2 C20 129.3(4) . . . . ?
Be1 C1 P2 C20 -46.6(6) . . . . ?
C1 P1 C2 C3 138.8(5) . . . . ?
C8 P1 C2 C3 13.0(5) . . . . ?
C14 P1 C2 C3 -98.2(5) . . . . ?
C1 P1 C2 C7 -41.4(5) . . . . ?
C8 P1 C2 C7 -167.1(5) . . . . ?
C14 P1 C2 C7 81.6(5) . . . . ?
C7 C2 C3 C4 1.7(9) . . . . ?
P1 C2 C3 C4 -178.5(5) . . . . ?
C2 C3 C4 C5 -3.1(9) . . . . ?
C3 C4 C5 C6 2.1(10) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C5 C6 C7 C2 -1.5(10) . . . . ?
C3 C2 C7 C6 0.6(9) . . . . ?
P1 C2 C7 C6 -179.3(5) . . . . ?
C1 P1 C8 C9 178.8(5) . . . . ?
C14 P1 C8 C9 49.9(6) . . . . ?
C2 P1 C8 C9 -61.2(6) . . . . ?
C1 P1 C8 C13 -3.6(6) . . . . ?
C14 P1 C8 C13 -132.6(5) . . . . ?
C2 P1 C8 C13 116.4(5) . . . . ?
C13 C8 C9 C10 -0.6(9) . . . . ?
P1 C8 C9 C10 177.0(5) . . . . ?
C8 C9 C10 C11 1.1(10) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C13 -1.3(10) . . . . ?
C11 C12 C13 C8 1.7(10) . . . . ?
C9 C8 C13 C12 -0.8(9) . . . . ?
P1 C8 C13 C12 -178.5(5) . . . . ?
C1 P1 C14 C15 63.0(5) . . . . ?
C8 P1 C14 C15 -167.1(5) . . . . ?
C2 P1 C14 C15 -55.1(5) . . . . ?
C1 P1 C14 C19 -113.7(5) . . . . ?
C8 P1 C14 C19 16.3(6) . . . . ?
C2 P1 C14 C19 128.2(5) . . . . ?
C19 C14 C15 C16 -2.0(9) . . . . ?
P1 C14 C15 C16 -178.8(5) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C16 C17 C18 C19 -1.7(10) . . . . ?
C17 C18 C19 C14 1.0(10) . . . . ?
C15 C14 C19 C18 0.9(9) . . . . ?
P1 C14 C19 C18 177.5(5) . . . . ?
C1 P2 C20 C25 -163.6(5) . . . . ?
C32 P2 C20 C25 -39.1(6) . . . . ?
C26 P2 C20 C25 71.3(5) . . . . ?
C1 P2 C20 C21 14.8(6) . . . . ?
C32 P2 C20 C21 139.3(5) . . . . ?
C26 P2 C20 C21 -110.3(5) . . . . ?
C25 C20 C21 C22 -0.6(9) . . . . ?
P2 C20 C21 C22 -179.0(5) . . . . ?
C20 C21 C22 C23 -0.7(10) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C23 C24 C25 -1.1(10) . . . . ?
C21 C20 C25 C24 1.1(9) . . . . ?
P2 C20 C25 C24 179.5(5) . . . . ?
C23 C24 C25 C20 -0.3(10) . . . . ?
C1 P2 C26 C27 -178.3(5) . . . . ?
C32 P2 C26 C27 53.5(5) . . . . ?
C20 P2 C26 C27 -54.5(5) . . . . ?
C1 P2 C26 C31 5.4(6) . . . . ?
C32 P2 C26 C31 -122.8(5) . . . . ?
C20 P2 C26 C31 129.2(5) . . . . ?
C31 C26 C27 C28 0.6(9) . . . . ?
P2 C26 C27 C28 -175.7(5) . . . . ?
C26 C27 C28 C29 -1.2(10) . . . . ?
C27 C28 C29 C30 0.8(11) . . . . ?
C28 C29 C30 C31 0.1(10) . . . . ?
C29 C30 C31 C26 -0.8(10) . . . . ?
C27 C26 C31 C30 0.4(9) . . . . ?
P2 C26 C31 C30 176.8(5) . . . . ?
C1 P2 C32 C37 -115.7(5) . . . . ?
C26 P2 C32 C37 11.8(6) . . . . ?
C20 P2 C32 C37 122.1(5) . . . . ?
C1 P2 C32 C33 65.7(5) . . . . ?
C26 P2 C32 C33 -166.8(4) . . . . ?
C20 P2 C32 C33 -56.5(5) . . . . ?
C37 C32 C33 C34 0.3(9) . . . . ?
P2 C32 C33 C34 178.9(5) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C33 C34 C35 C36 0.5(10) . . . . ?
C34 C35 C36 C37 0.2(11) . . . . ?
C33 C32 C37 C36 0.4(9) . . . . ?
P2 C32 C37 C36 -178.1(5) . . . . ?
C35 C36 C37 C32 -0.7(10) . . . . ?

_refine_diff_density_max         1.951
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.168



####################################################################### 
# 
# 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_Cj1485
_database_code_depnum_ccdc_archive 'CCDC 2079972'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 Be Br2 N2'
_chemical_formula_weight         557.41

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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1088(4)
_cell_length_b                   17.9685(6)
_cell_length_c                   15.4443(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.191(4)
_cell_angle_gamma                90
_cell_volume                     2761.04(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8015
_cell_measurement_theta_min      3.4790
_cell_measurement_theta_max      29.0220

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    2.952
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22453
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.274
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5131
_reflns_number_gt                4030
_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       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+2.0752P] 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         5131
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.33293(3) 0.27647(2) 0.16255(2) 0.04116(11) Uani 1 1 d . . . . .
N1 N 0.3737(2) 0.33692(11) 0.41319(14) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.3437(3) 0.27016(13) 0.37391(17) 0.0206(6) Uani 1 1 d . . . . .
Be1 Be 0.2444(4) 0.25280(19) 0.2706(2) 0.0252(8) Uani 1 1 d . . . . .
Br2 Br 0.05064(3) 0.21283(2) 0.25555(2) 0.03623(10) Uani 1 1 d . . . . .
N2 N 0.4199(2) 0.22097(11) 0.42787(15) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.4680(3) 0.32948(15) 0.48923(18) 0.0256(6) Uani 1 1 d . . . . .
H2 H 0.504798 0.368384 0.527733 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4976(3) 0.25674(15) 0.49827(18) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.559764 0.234247 0.544118 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3095(3) 0.40719(14) 0.38428(17) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.1775(3) 0.41877(15) 0.39811(18) 0.0299(6) Uani 1 1 d . . . . .
C6 C 0.1250(3) 0.49005(17) 0.3799(2) 0.0390(8) Uani 1 1 d . . . . .
H6 H 0.036138 0.500757 0.388388 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2001(4) 0.54499(17) 0.3499(2) 0.0434(8) Uani 1 1 d . . . . .
H7 H 0.163591 0.593611 0.340146 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3273(4) 0.53077(16) 0.3338(2) 0.0365(7) Uani 1 1 d . . . . .
H8 H 0.375835 0.569128 0.310851 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3859(3) 0.46069(15) 0.35064(18) 0.0280(6) Uani 1 1 d . . . . .
C10 C 0.0961(3) 0.35858(17) 0.4336(2) 0.0352(7) Uani 1 1 d . . . . .
H10 H 0.120925 0.310130 0.408909 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1320(4) 0.35264(19) 0.5336(2) 0.0472(9) Uani 1 1 d . . . . .
H11A H 0.228145 0.342021 0.550712 0.071 Uiso 1 1 calc R U . . .
H11B H 0.079871 0.312364 0.554101 0.071 Uiso 1 1 calc R U . . .
H11C H 0.110960 0.399721 0.560196 0.071 Uiso 1 1 calc R U . . .
C12 C -0.0553(4) 0.3680(2) 0.4051(3) 0.0592(11) Uani 1 1 d . . . . .
H12A H -0.085385 0.411702 0.434281 0.089 Uiso 1 1 calc R U . . .
H12B H -0.101386 0.323577 0.421528 0.089 Uiso 1 1 calc R U . . .
H12C H -0.076480 0.374802 0.341179 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5254(3) 0.44618(15) 0.3315(2) 0.0326(7) Uani 1 1 d . . . . .
H13 H 0.547083 0.392378 0.342910 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6307(3) 0.49268(19) 0.3915(2) 0.0444(8) Uani 1 1 d . . . . .
H14A H 0.611132 0.545677 0.381071 0.067 Uiso 1 1 calc R U . . .
H14B H 0.720114 0.481452 0.378701 0.067 Uiso 1 1 calc R U . . .
H14C H 0.628146 0.480701 0.453057 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5317(4) 0.46275(19) 0.2351(2) 0.0490(9) Uani 1 1 d . . . . .
H15A H 0.461868 0.434211 0.196946 0.074 Uiso 1 1 calc R U . . .
H15B H 0.620172 0.448598 0.222819 0.074 Uiso 1 1 calc R U . . .
H15C H 0.516996 0.516031 0.223683 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4165(3) 0.14143(14) 0.41346(17) 0.0216(6) Uani 1 1 d . . . . .
C17 C 0.5122(3) 0.11035(14) 0.36964(17) 0.0243(6) Uani 1 1 d . . . . .
C18 C 0.5038(3) 0.03389(15) 0.3545(2) 0.0318(7) Uani 1 1 d . . . . .
H18 H 0.566699 0.010557 0.324297 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4064(3) -0.00824(16) 0.3825(2) 0.0347(7) Uani 1 1 d . . . . .
H19 H 0.402079 -0.060186 0.370856 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3146(3) 0.02393(15) 0.4272(2) 0.0318(7) Uani 1 1 d . . . . .
H20 H 0.248704 -0.006325 0.446856 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3170(3) 0.10001(14) 0.44416(18) 0.0255(6) Uani 1 1 d . . . . .
C22 C 0.6239(3) 0.15642(16) 0.34269(19) 0.0297(6) Uani 1 1 d . . . . .
H22 H 0.597849 0.210015 0.344385 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6477(3) 0.1393(2) 0.2502(2) 0.0478(9) Uani 1 1 d . . . . .
H23A H 0.677276 0.087522 0.247425 0.072 Uiso 1 1 calc R U . . .
H23B H 0.717153 0.172616 0.235435 0.072 Uiso 1 1 calc R U . . .
H23C H 0.564014 0.146635 0.208168 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7542(3) 0.1456(2) 0.4082(2) 0.0431(8) Uani 1 1 d . . . . .
H24A H 0.740381 0.160241 0.467116 0.065 Uiso 1 1 calc R U . . .
H24B H 0.825058 0.176534 0.390888 0.065 Uiso 1 1 calc R U . . .
H24C H 0.781041 0.093195 0.408847 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2201(3) 0.13623(16) 0.4968(2) 0.0312(7) Uani 1 1 d . . . . .
H25 H 0.199587 0.187268 0.472252 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2823(3) 0.14500(18) 0.5936(2) 0.0390(8) Uani 1 1 d . . . . .
H26A H 0.302050 0.095763 0.620006 0.058 Uiso 1 1 calc R U . . .
H26B H 0.219060 0.171114 0.624301 0.058 Uiso 1 1 calc R U . . .
H26C H 0.365639 0.173777 0.598720 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0871(3) 0.0946(2) 0.4888(3) 0.0500(9) Uani 1 1 d . . . . .
H27A H 0.102755 0.045659 0.516864 0.075 Uiso 1 1 calc R U . . .
H27B H 0.048078 0.088109 0.426526 0.075 Uiso 1 1 calc R U . . .
H27C H 0.024954 0.123126 0.517951 0.075 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
Br1 Be1 2.073(4) . ?
N1 C1 1.354(3) . ?
N1 C2 1.382(4) . ?
N1 C4 1.453(3) . ?
C1 N2 1.357(3) . ?
C1 Be1 1.756(4) . ?
Be1 Br2 2.060(4) . ?
N2 C3 1.382(3) . ?
N2 C16 1.446(3) . ?
C2 C3 1.343(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.390(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.396(4) . ?
C5 C10 1.519(4) . ?
C6 C7 1.375(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.514(4) . ?
C10 C12 1.525(5) . ?
C10 C11 1.527(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.529(4) . ?
C13 C15 1.531(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.394(4) . ?
C17 C22 1.517(4) . ?
C18 C19 1.371(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.525(4) . ?
C22 C23 1.521(4) . ?
C22 C24 1.525(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(4) . ?
C25 C27 1.525(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C1 N1 C2 111.2(2) . . ?
C1 N1 C4 125.4(2) . . ?
C2 N1 C4 123.3(2) . . ?
N1 C1 N2 104.1(2) . . ?
N1 C1 Be1 127.7(2) . . ?
N2 C1 Be1 127.8(2) . . ?
C1 Be1 Br2 123.0(2) . . ?
C1 Be1 Br1 115.8(2) . . ?
Br2 Be1 Br1 121.19(18) . . ?
C1 N2 C3 111.2(2) . . ?
C1 N2 C16 123.6(2) . . ?
C3 N2 C16 125.2(2) . . ?
C3 C2 N1 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.6(2) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C5 124.1(2) . . ?
C9 C4 N1 117.9(2) . . ?
C5 C4 N1 117.8(2) . . ?
C6 C5 C4 116.3(3) . . ?
C6 C5 C10 121.0(3) . . ?
C4 C5 C10 122.7(2) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 116.6(3) . . ?
C4 C9 C13 123.5(2) . . ?
C8 C9 C13 119.9(3) . . ?
C5 C10 C12 113.4(3) . . ?
C5 C10 C11 111.6(3) . . ?
C12 C10 C11 110.3(3) . . ?
C5 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 111.1(2) . . ?
C9 C13 C15 110.9(3) . . ?
C14 C13 C15 109.8(3) . . ?
C9 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.7(2) . . ?
C17 C16 N2 118.1(2) . . ?
C21 C16 N2 118.2(2) . . ?
C16 C17 C18 116.7(3) . . ?
C16 C17 C22 122.0(2) . . ?
C18 C17 C22 121.2(2) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 116.6(3) . . ?
C20 C21 C25 121.9(2) . . ?
C16 C21 C25 121.4(2) . . ?
C17 C22 C23 113.3(3) . . ?
C17 C22 C24 110.2(2) . . ?
C23 C22 C24 109.6(3) . . ?
C17 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 112.0(2) . . ?
C26 C25 C27 109.6(3) . . ?
C21 C25 C27 112.8(3) . . ?
C26 C25 H25 107.4 . . ?
C21 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_Cj1488
_database_code_depnum_ccdc_archive 'CCDC 2079971'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.25 H46 Be I2 N4'
_chemical_formula_weight         692.49

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   16.9196(3)
_cell_length_b                   9.8805(2)
_cell_length_c                   19.4832(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.905(2)
_cell_angle_gamma                90
_cell_volume                     3187.03(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5923
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.994
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29180
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5923
_reflns_number_gt                5602
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+17.9278P] 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         5923
_refine_ls_number_parameters     332
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_restrained_S_all      1.512
_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 0.09466(2) 0.28720(4) 0.11515(2) 0.03242(12) Uani 1 1 d . . . . .
I2 I 0.33247(2) 0.28213(4) 0.15229(2) 0.03485(12) Uani 1 1 d . . . . .
N1 N 0.1379(3) 0.4677(5) 0.2950(2) 0.0241(10) Uani 1 1 d . . . . .
N2 N 0.2179(3) 0.2989(5) 0.3258(2) 0.0314(11) Uani 1 1 d . . . . .
N3 N 0.2103(3) 0.6705(4) 0.1237(2) 0.0252(10) Uani 1 1 d . . . . .
N4 N 0.3048(3) 0.6400(4) 0.2149(2) 0.0201(9) Uani 1 1 d . . . . .
C1 C 0.1918(3) 0.3851(5) 0.2722(3) 0.0206(11) Uani 1 1 d . . . . .
C2 C 0.1316(4) 0.4316(6) 0.3634(3) 0.0365(16) Uani 1 1 d . . . . .
C3 C 0.1813(5) 0.3277(7) 0.3823(3) 0.0432(17) Uani 1 1 d . . . . .
C4 C 0.0925(3) 0.5735(6) 0.2507(3) 0.0271(12) Uani 1 1 d . . . . .
H4 H 0.107968 0.565634 0.203999 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1172(4) 0.7151(6) 0.2772(4) 0.0371(14) Uani 1 1 d . . . . .
H5A H 0.102300 0.729013 0.322698 0.056 Uiso 1 1 calc R U . . .
H5B H 0.089375 0.781947 0.243535 0.056 Uiso 1 1 calc R U . . .
H5C H 0.175698 0.725571 0.282427 0.056 Uiso 1 1 calc R U . . .
C6 C 0.0015(4) 0.5532(8) 0.2371(4) 0.0425(17) Uani 1 1 d . . . . .
H6A H -0.011434 0.459335 0.222890 0.064 Uiso 1 1 calc R U . . .
H6B H -0.024635 0.614436 0.199688 0.064 Uiso 1 1 calc R U . . .
H6C H -0.018031 0.572807 0.280052 0.064 Uiso 1 1 calc R U . . .
C7 C 0.0771(5) 0.5010(8) 0.4044(4) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.086582 0.598817 0.404476 0.084 Uiso 1 1 calc R U . . .
H7B H 0.088657 0.467261 0.452730 0.084 Uiso 1 1 calc R U . . .
H7C H 0.020673 0.481998 0.382640 0.084 Uiso 1 1 calc R U . . .
C8 C 0.1981(7) 0.2535(9) 0.4508(4) 0.080(3) Uani 1 1 d . . . . .
H8A H 0.179089 0.159893 0.443325 0.120 Uiso 1 1 calc R U . . .
H8B H 0.169784 0.298187 0.483678 0.120 Uiso 1 1 calc R U . . .
H8C H 0.256299 0.253862 0.470246 0.120 Uiso 1 1 calc R U . . .
C9 C 0.2718(4) 0.1839(7) 0.3194(3) 0.0400(16) Uani 1 1 d . . . . .
H9 H 0.285028 0.192133 0.271902 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3520(6) 0.1904(11) 0.3715(5) 0.089(3) Uani 1 1 d . . . . .
H10A H 0.374238 0.281998 0.371868 0.133 Uiso 1 1 calc R U . . .
H10B H 0.389764 0.125640 0.357760 0.133 Uiso 1 1 calc R U . . .
H10C H 0.343639 0.167707 0.418457 0.133 Uiso 1 1 calc R U . . .
C11 C 0.2286(5) 0.0492(7) 0.3198(5) 0.058(2) Uani 1 1 d . . . . .
H11A H 0.214099 0.035766 0.365438 0.087 Uiso 1 1 calc R U . . .
H11B H 0.264362 -0.024174 0.311207 0.087 Uiso 1 1 calc R U . . .
H11C H 0.179556 0.049078 0.282832 0.087 Uiso 1 1 calc R U . . .
C12 C 0.2421(3) 0.5760(5) 0.1721(3) 0.0168(10) Uani 1 1 d . . . . .
C13 C 0.2518(5) 0.7929(6) 0.1366(3) 0.0431(17) Uani 1 1 d . . . . .
C14 C 0.3113(4) 0.7735(6) 0.1935(3) 0.0366(15) Uani 1 1 d . . . . .
C15 C 0.1424(4) 0.6411(6) 0.0654(3) 0.0340(14) Uani 1 1 d . . . . .
H15 H 0.124321 0.547052 0.073266 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1681(5) 0.6391(7) -0.0048(3) 0.0474(18) Uani 1 1 d . . . . .
H16A H 0.183772 0.730596 -0.016207 0.071 Uiso 1 1 calc R U . . .
H16B H 0.123004 0.607813 -0.041350 0.071 Uiso 1 1 calc R U . . .
H16C H 0.214108 0.577742 -0.002200 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0697(5) 0.7326(9) 0.0652(4) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.059808 0.739339 0.112858 0.085 Uiso 1 1 calc R U . . .
H17B H 0.022023 0.694267 0.034023 0.085 Uiso 1 1 calc R U . . .
H17C H 0.080626 0.822841 0.048465 0.085 Uiso 1 1 calc R U . . .
C18 C 0.2308(7) 0.9203(8) 0.0945(5) 0.089(3) Uani 1 1 d . U . . .
H18A H 0.230650 0.901949 0.045080 0.134 Uiso 1 1 calc R U . . .
H18B H 0.271000 0.990346 0.111988 0.134 Uiso 1 1 calc R U . . .
H18C H 0.177243 0.951707 0.099157 0.134 Uiso 1 1 calc R U . . .
C19 C 0.3759(5) 0.8705(8) 0.2268(4) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.383096 0.865344 0.277900 0.091 Uiso 1 1 calc R U . . .
H19B H 0.360218 0.962669 0.211089 0.091 Uiso 1 1 calc R U . . .
H19C H 0.426774 0.846862 0.213051 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3557(3) 0.5715(6) 0.2760(3) 0.0286(13) Uani 1 1 d . . . . .
H20 H 0.339865 0.473815 0.272964 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4449(4) 0.5770(9) 0.2735(4) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.451881 0.552717 0.226340 0.078 Uiso 1 1 calc R U . . .
H21B H 0.474922 0.513114 0.307670 0.078 Uiso 1 1 calc R U . . .
H21C H 0.465412 0.668833 0.284863 0.078 Uiso 1 1 calc R U . . .
C22 C 0.3383(4) 0.6252(7) 0.3451(3) 0.0373(15) Uani 1 1 d . . . . .
H22A H 0.351050 0.721988 0.349380 0.056 Uiso 1 1 calc R U . . .
H22B H 0.371538 0.576346 0.384491 0.056 Uiso 1 1 calc R U . . .
H22C H 0.281021 0.611720 0.345714 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5863(15) 0.1328(12) 0.4681(16) 0.118(10) Uiso 0.5 1 d D . P A -1
H23A H 0.610311 0.132893 0.426450 0.177 Uiso 0.5 1 calc R U P A -1
H23B H 0.543226 0.064875 0.462469 0.177 Uiso 0.5 1 calc R U P A -1
H23C H 0.627916 0.110976 0.509601 0.177 Uiso 0.5 1 calc R U P A -1
C24 C 0.5517(7) 0.2702(9) 0.4771(7) 0.052(4) Uiso 0.5 1 d D . P A -1
C25 C 0.4903(6) 0.2827(9) 0.5154(6) 0.036(3) Uiso 0.5 1 d D . P A -1
H25 H 0.466887 0.204168 0.531121 0.043 Uiso 0.5 1 calc R U P A -1
C26 C 0.4636(6) 0.4125(9) 0.5305(6) 0.035(3) Uiso 0.5 1 d D U P A -1
H26 H 0.420532 0.421004 0.554756 0.042 Uiso 0.5 1 calc R U P A -1
C27 C 0.4999(10) 0.5290(9) 0.5100(9) 0.063(5) Uiso 0.5 1 d D U P A -1
H27 H 0.482667 0.616191 0.521318 0.076 Uiso 0.5 1 calc R U P A -1
C28 C 0.5623(9) 0.5157(10) 0.4723(9) 0.065(5) Uiso 0.5 1 d D . P A -1
H28 H 0.587014 0.594160 0.458038 0.078 Uiso 0.5 1 calc R U P A -1
C29 C 0.5881(8) 0.3862(11) 0.4559(8) 0.065(5) Uiso 0.5 1 d D . P A -1
H29 H 0.629993 0.377593 0.430394 0.078 Uiso 0.5 1 calc R U P A -1
C30 C 0.5445(13) 0.048(2) 0.4808(10) 0.044(5) Uiso 0.25 1 d D U P B -2
C31 C 0.5303(16) 0.109(2) 0.5426(11) 0.050(6) Uiso 0.25 1 d D U P B -2
H31 H 0.559475 0.188250 0.560554 0.060 Uiso 0.25 1 calc R U P B -2
C32 C 0.4729(18) 0.054(3) 0.5775(12) 0.064(6) Uiso 0.25 1 d D U P B -2
H32 H 0.464982 0.093181 0.620124 0.077 Uiso 0.25 1 calc R U P B -2
C33 C 0.4271(18) -0.060(3) 0.5496(14) 0.067(7) Uiso 0.25 1 d D U P B -2
H33 H 0.388049 -0.096401 0.573075 0.080 Uiso 0.25 1 calc R U P B -2
C34 C 0.4393(15) -0.119(2) 0.4868(13) 0.052(6) Uiso 0.25 1 d D U P B -2
H34 H 0.406702 -0.192598 0.466765 0.062 Uiso 0.25 1 calc R U P B -2
C35 C 0.4998(15) -0.068(2) 0.4535(11) 0.044(5) Uiso 0.25 1 d D U P B -2
H35 H 0.510452 -0.111116 0.412871 0.053 Uiso 0.25 1 calc R U P B -2
C36 C 0.584(3) 0.131(4) 0.4331(18) 0.12(2) Uiso 0.25 1 d D . P B -2
H36A H 0.547448 0.139446 0.387210 0.177 Uiso 0.25 1 calc R U P B -2
H36B H 0.634127 0.086683 0.427352 0.177 Uiso 0.25 1 calc R U P B -2
H36C H 0.596504 0.221172 0.453370 0.177 Uiso 0.25 1 calc R U P B -2
Be1 Be 0.2154(4) 0.4015(6) 0.1858(3) 0.0174(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Be1 2.486(6) . ?
I2 Be1 2.505(7) . ?
N1 C1 1.366(7) . ?
N1 C2 1.405(7) . ?
N1 C4 1.468(7) . ?
N2 C1 1.351(7) . ?
N2 C3 1.399(8) . ?
N2 C9 1.478(8) . ?
N3 C12 1.357(6) . ?
N3 C13 1.394(7) . ?
N3 C15 1.470(7) . ?
N4 C12 1.361(6) . ?
N4 C14 1.394(7) . ?
N4 C20 1.482(7) . ?
C1 Be1 1.814(8) . ?
C2 C3 1.329(10) . ?
C2 C7 1.504(9) . ?
C3 C8 1.498(9) . ?
C4 C5 1.519(8) . ?
C4 C6 1.521(8) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.518(10) . ?
C9 C11 1.518(10) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Be1 1.816(8) . ?
C13 C14 1.348(9) . ?
C13 C18 1.505(10) . ?
C14 C19 1.497(9) . ?
C15 C16 1.519(9) . ?
C15 C17 1.525(10) . ?
C15 H15 1.0000 . ?
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 C21 1.521(8) . ?
C20 C22 1.532(8) . ?
C20 H20 1.0000 . ?
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 C24 1.503(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.403(7) . ?
C24 C25 1.405(6) . ?
C25 C26 1.411(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.412(7) . ?
C30 C31 1.412(7) . ?
C30 C36 1.498(9) . ?
C31 C32 1.408(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.408(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C1 N1 C2 110.1(5) . . ?
C1 N1 C4 122.5(4) . . ?
C2 N1 C4 127.3(5) . . ?
C1 N2 C3 110.7(5) . . ?
C1 N2 C9 121.9(5) . . ?
C3 N2 C9 127.2(5) . . ?
C12 N3 C13 111.1(5) . . ?
C12 N3 C15 122.4(5) . . ?
C13 N3 C15 126.5(5) . . ?
C12 N4 C14 110.9(5) . . ?
C12 N4 C20 122.0(4) . . ?
C14 N4 C20 127.1(5) . . ?
N2 C1 N1 105.0(4) . . ?
N2 C1 Be1 132.5(5) . . ?
N1 C1 Be1 122.6(4) . . ?
C3 C2 N1 107.0(5) . . ?
C3 C2 C7 128.8(6) . . ?
N1 C2 C7 124.2(6) . . ?
C2 C3 N2 107.3(5) . . ?
C2 C3 C8 128.1(7) . . ?
N2 C3 C8 124.6(7) . . ?
N1 C4 C5 112.5(5) . . ?
N1 C4 C6 113.3(5) . . ?
C5 C4 C6 112.2(5) . . ?
N1 C4 H4 106.0 . . ?
C5 C4 H4 106.0 . . ?
C6 C4 H4 106.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 113.1(7) . . ?
N2 C9 C11 111.6(6) . . ?
C10 C9 C11 113.5(6) . . ?
N2 C9 H9 106.0 . . ?
C10 C9 H9 106.0 . . ?
C11 C9 H9 106.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 104.6(4) . . ?
N3 C12 Be1 132.9(4) . . ?
N4 C12 Be1 122.5(4) . . ?
C14 C13 N3 106.7(5) . . ?
C14 C13 C18 128.2(6) . . ?
N3 C13 C18 125.1(6) . . ?
C13 C14 N4 106.7(5) . . ?
C13 C14 C19 128.3(6) . . ?
N4 C14 C19 124.9(6) . . ?
N3 C15 C16 112.0(5) . . ?
N3 C15 C17 112.8(5) . . ?
C16 C15 C17 112.7(5) . . ?
N3 C15 H15 106.2 . . ?
C16 C15 H15 106.2 . . ?
C17 C15 H15 106.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 112.0(5) . . ?
N4 C20 C22 111.3(5) . . ?
C21 C20 C22 112.8(5) . . ?
N4 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
C22 C20 H20 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.1(6) . . ?
C29 C24 C23 120.0(7) . . ?
C25 C24 C23 119.3(7) . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C24 C29 C28 120.0(6) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C35 C30 C31 119.8(6) . . ?
C35 C30 C36 118.8(9) . . ?
C31 C30 C36 118.1(9) . . ?
C32 C31 C30 120.1(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.9(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 120.1(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 119.8(7) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 Be1 C12 109.3(4) . . ?
C1 Be1 I1 99.2(3) . . ?
C12 Be1 I1 123.4(3) . . ?
C1 Be1 I2 122.4(4) . . ?
C12 Be1 I2 100.0(3) . . ?
I1 Be1 I2 104.2(2) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_Cj1487
_database_code_depnum_ccdc_archive 'CCDC 2079977'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H71 Al Be I2 N2 P2'
_chemical_formula_weight         1183.92

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'
Al Al 0.0645 0.0514 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   11.70530(10)
_cell_length_b                   12.26950(10)
_cell_length_c                   20.3965(2)
_cell_angle_alpha                94.4720(10)
_cell_angle_beta                 98.0260(10)
_cell_angle_gamma                102.9270(10)
_cell_volume                     2808.94(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    29353
_cell_measurement_theta_max      30.6170
_cell_measurement_theta_min      3.3180

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38111
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.322
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10407
_reflns_number_gt                9490
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+1.7682P] 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         10407
_refine_ls_number_parameters     647
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.005
_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 0.07031(2) 0.65232(2) 0.31796(2) 0.02112(2) Uani 1 1 d . . . . .
P1 P 0.26629(4) 0.51673(3) 0.12021(2) 0.01750(8) Uani 1 1 d . . . . .
Al1 Al 0.29304(4) 0.73215(4) 0.29081(2) 0.01451(9) Uani 1 1 d . . . . .
N1 N 0.32213(11) 0.88877(10) 0.32874(6) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.34450(17) 1.03211(14) 0.42612(9) 0.0295(4) Uani 1 1 d . . . . .
H1A H 0.424524 1.064748 0.450813 0.044 Uiso 1 1 calc R U . . .
H1B H 0.286539 1.028858 0.456690 0.044 Uiso 1 1 calc R U . . .
H1C H 0.326555 1.078907 0.391092 0.044 Uiso 1 1 calc R U . . .
Be1 Be 0.30017(18) 0.68680(16) 0.17668(9) 0.0173(4) Uani 1 1 d . . . . .
I2 I 0.48753(2) 0.75732(2) 0.13887(2) 0.01979(2) Uani 1 1 d . . . . .
P2 P 0.17675(3) 0.73773(3) 0.09371(2) 0.01608(8) Uani 1 1 d . . . . .
N2 N 0.38653(11) 0.68772(10) 0.36601(6) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.33812(14) 0.91418(13) 0.39482(8) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.35477(14) 0.83702(13) 0.43994(7) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.342283 0.855607 0.484048 0.024 Uiso 1 1 calc R U . . .
C4 C 0.38763(13) 0.73582(13) 0.42769(7) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.42798(15) 0.68238(14) 0.48836(7) 0.0240(4) Uani 1 1 d . . . . .
H5A H 0.367614 0.614547 0.492178 0.036 Uiso 1 1 calc R U . . .
H5B H 0.439356 0.735848 0.528347 0.036 Uiso 1 1 calc R U . . .
H5C H 0.503114 0.662116 0.483881 0.036 Uiso 1 1 calc R U . . .
C6 C 0.32215(14) 0.98211(12) 0.28891(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.21637(15) 1.01705(14) 0.27113(8) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.22337(16) 1.11420(14) 0.23903(9) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.153023 1.139072 0.226470 0.033 Uiso 1 1 calc R U . . .
C9 C 0.32922(17) 1.17482(14) 0.22511(9) 0.0292(4) Uani 1 1 d . . . . .
H9 H 0.332049 1.242293 0.204835 0.035 Uiso 1 1 calc R U . . .
C10 C 0.43129(16) 1.13746(14) 0.24065(8) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.503771 1.178722 0.229819 0.032 Uiso 1 1 calc R U . . .
C11 C 0.43021(15) 1.04027(13) 0.27197(8) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.0934(2) 0.9478(2) 0.27831(12) 0.0226(6) Uani 0.714(3) 1 d . . P A 1
H12 H 0.092397 0.866616 0.267449 0.027 Uiso 0.714(3) 1 calc R U P A 1
C13 C -0.0094(2) 0.9732(2) 0.23181(13) 0.0302(6) Uani 0.714(3) 1 d . . P A 1
H13A H -0.018367 1.048690 0.245658 0.045 Uiso 0.714(3) 1 calc R U P A 1
H13B H -0.082894 0.917589 0.233950 0.045 Uiso 0.714(3) 1 calc R U P A 1
H13C H 0.007320 0.969549 0.186028 0.045 Uiso 0.714(3) 1 calc R U P A 1
C14 C 0.0699(2) 0.9634(2) 0.35060(12) 0.0321(6) Uani 0.714(3) 1 d . . P A 1
H14A H 0.122307 0.928800 0.379558 0.048 Uiso 0.714(3) 1 calc R U P A 1
H14B H -0.013101 0.927505 0.352429 0.048 Uiso 0.714(3) 1 calc R U P A 1
H14C H 0.085508 1.043938 0.365743 0.048 Uiso 0.714(3) 1 calc R U P A 1
C15 C 0.54461(15) 1.00101(14) 0.28741(8) 0.0243(4) Uani 1 1 d . . . . .
H15 H 0.522990 0.916851 0.281484 0.029 Uiso 1 1 calc R U . . .
C16 C 0.63265(16) 1.03981(16) 0.24002(9) 0.0315(4) Uani 1 1 d . . . . .
H16A H 0.591166 1.023488 0.193894 0.047 Uiso 1 1 calc R U . . .
H16B H 0.696398 0.999754 0.245631 0.047 Uiso 1 1 calc R U . . .
H16C H 0.666626 1.120960 0.250247 0.047 Uiso 1 1 calc R U . . .
C17 C 0.60656(16) 1.03895(16) 0.35968(9) 0.0326(4) Uani 1 1 d . . . . .
H17A H 0.617910 1.120547 0.369140 0.049 Uiso 1 1 calc R U . . .
H17B H 0.683957 1.019743 0.365908 0.049 Uiso 1 1 calc R U . . .
H17C H 0.557360 1.000773 0.390092 0.049 Uiso 1 1 calc R U . . .
C18 C 0.44854(14) 0.59742(13) 0.36137(7) 0.0172(3) Uani 1 1 d . . . . .
C19 C 0.56912(14) 0.62470(14) 0.35386(7) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.62856(15) 0.53804(14) 0.35087(8) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.710066 0.555176 0.346178 0.029 Uiso 1 1 calc R U . . .
C21 C 0.57108(15) 0.42788(14) 0.35459(8) 0.0262(4) Uani 1 1 d . . . . .
H21 H 0.612697 0.369912 0.351894 0.031 Uiso 1 1 calc R U . . .
C22 C 0.45311(15) 0.40224(14) 0.36224(8) 0.0232(4) Uani 1 1 d . . . . .
H22 H 0.413903 0.326188 0.364245 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39008(14) 0.48631(13) 0.36711(7) 0.0191(3) Uani 1 1 d . . . . .
C24 C 0.63888(15) 0.74498(15) 0.35341(8) 0.0262(4) Uani 1 1 d . . . . .
H24 H 0.580612 0.792403 0.343822 0.031 Uiso 1 1 calc R U . . .
C25 C 0.71902(16) 0.75678(18) 0.30005(9) 0.0367(5) Uani 1 1 d . . . . .
H25A H 0.784390 0.720518 0.312061 0.055 Uiso 1 1 calc R U . . .
H25B H 0.751334 0.836733 0.296877 0.055 Uiso 1 1 calc R U . . .
H25C H 0.672733 0.720644 0.256991 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7139(2) 0.79081(17) 0.42188(10) 0.0406(5) Uani 1 1 d . . . . .
H26A H 0.661715 0.789024 0.455619 0.061 Uiso 1 1 calc R U . . .
H26B H 0.757652 0.868506 0.420699 0.061 Uiso 1 1 calc R U . . .
H26C H 0.770157 0.744196 0.433075 0.061 Uiso 1 1 calc R U . . .
C27 C 0.26184(14) 0.45281(13) 0.37800(8) 0.0213(4) Uani 1 1 d . . . . .
H27 H 0.234376 0.523258 0.386966 0.026 Uiso 1 1 calc R U . . .
C28 C 0.18467(16) 0.38637(16) 0.31468(9) 0.0329(4) Uani 1 1 d . . . . .
H28A H 0.196577 0.430038 0.276929 0.049 Uiso 1 1 calc R U . . .
H28B H 0.100949 0.371625 0.320198 0.049 Uiso 1 1 calc R U . . .
H28C H 0.206931 0.314773 0.306261 0.049 Uiso 1 1 calc R U . . .
C29 C 0.24623(17) 0.38499(15) 0.43766(9) 0.0312(4) Uani 1 1 d . . . . .
H29A H 0.264766 0.311937 0.428044 0.047 Uiso 1 1 calc R U . . .
H29B H 0.163953 0.373244 0.445673 0.047 Uiso 1 1 calc R U . . .
H29C H 0.299989 0.426497 0.477336 0.047 Uiso 1 1 calc R U . . .
C30 C 0.22566(15) 0.54317(13) 0.03310(7) 0.0214(4) Uani 1 1 d . . . . .
H30A H 0.296426 0.585215 0.016563 0.026 Uiso 1 1 calc R U . . .
H30B H 0.193628 0.470990 0.004227 0.026 Uiso 1 1 calc R U . . .
C31 C 0.13152(14) 0.61210(13) 0.03179(7) 0.0215(4) Uani 1 1 d . . . . .
H31A H 0.056532 0.564001 0.040625 0.026 Uiso 1 1 calc R U . . .
H31B H 0.116109 0.635880 -0.013228 0.026 Uiso 1 1 calc R U . . .
C32 C 0.39048(14) 0.45062(13) 0.11939(8) 0.0202(3) Uani 1 1 d . . . . .
C33 C 0.41193(15) 0.39617(14) 0.06099(8) 0.0253(4) Uani 1 1 d . . . . .
H33 H 0.359519 0.391506 0.020327 0.030 Uiso 1 1 calc R U . . .
C34 C 0.50887(16) 0.34924(14) 0.06226(9) 0.0285(4) Uani 1 1 d . . . . .
H34 H 0.522361 0.311742 0.022553 0.034 Uiso 1 1 calc R U . . .
C35 C 0.58637(16) 0.35655(15) 0.12101(9) 0.0295(4) Uani 1 1 d . . . . .
H35 H 0.653209 0.324515 0.121593 0.035 Uiso 1 1 calc R U . . .
C36 C 0.56644(16) 0.41084(15) 0.17928(9) 0.0290(4) Uani 1 1 d . . . . .
H36 H 0.619779 0.416132 0.219669 0.035 Uiso 1 1 calc R U . . .
C37 C 0.46861(15) 0.45725(14) 0.17835(8) 0.0234(4) Uani 1 1 d . . . . .
H37 H 0.454874 0.493833 0.218279 0.028 Uiso 1 1 calc R U . . .
C38 C 0.13959(14) 0.40553(13) 0.13073(7) 0.0214(4) Uani 1 1 d . . . . .
C39 C 0.05440(15) 0.43513(15) 0.16478(8) 0.0270(4) Uani 1 1 d . . . . .
H39 H 0.063750 0.511425 0.181879 0.032 Uiso 1 1 calc R U . . .
C40 C -0.04466(17) 0.35445(17) 0.17421(9) 0.0338(5) Uani 1 1 d . . . . .
H40 H -0.103414 0.375819 0.196714 0.041 Uiso 1 1 calc R U . . .
C41 C -0.05687(17) 0.24312(17) 0.15060(9) 0.0380(5) Uani 1 1 d . . . . .
H41 H -0.123228 0.187353 0.157775 0.046 Uiso 1 1 calc R U . . .
C42 C 0.02718(18) 0.21305(16) 0.11666(10) 0.0374(5) Uani 1 1 d . . . . .
H42 H 0.017958 0.136499 0.100145 0.045 Uiso 1 1 calc R U . . .
C43 C 0.12499(17) 0.29317(14) 0.10634(9) 0.0298(4) Uani 1 1 d . . . . .
H43 H 0.182164 0.271513 0.082617 0.036 Uiso 1 1 calc R U . . .
C44 C 0.03145(14) 0.76880(14) 0.09575(8) 0.0217(4) Uani 1 1 d . . . . .
C45 C -0.00555(15) 0.84884(15) 0.05893(8) 0.0287(4) Uani 1 1 d . . . . .
H45 H 0.048117 0.894147 0.035444 0.034 Uiso 1 1 calc R U . . .
C46 C -0.12012(16) 0.86302(18) 0.05625(9) 0.0361(5) Uani 1 1 d . . . . .
H46 H -0.144462 0.918410 0.031280 0.043 Uiso 1 1 calc R U . . .
C47 C -0.19905(16) 0.79698(17) 0.08970(9) 0.0339(4) Uani 1 1 d . . . . .
H47 H -0.277941 0.806199 0.087153 0.041 Uiso 1 1 calc R U . . .
C48 C -0.16390(17) 0.71815(18) 0.12659(10) 0.0393(5) Uani 1 1 d . . . . .
H48 H -0.218319 0.672645 0.149583 0.047 Uiso 1 1 calc R U . . .
C49 C -0.04787(16) 0.70487(17) 0.13031(10) 0.0375(5) Uani 1 1 d . . . . .
H49 H -0.023083 0.651448 0.156820 0.045 Uiso 1 1 calc R U . . .
C50 C 0.25320(13) 0.85236(13) 0.05314(7) 0.0185(3) Uani 1 1 d . . . . .
C51 C 0.27312(14) 0.83984(14) -0.01236(8) 0.0222(4) Uani 1 1 d . . . . .
H51 H 0.245499 0.768490 -0.038197 0.027 Uiso 1 1 calc R U . . .
C52 C 0.33306(15) 0.93091(15) -0.04017(8) 0.0279(4) Uani 1 1 d . . . . .
H52 H 0.346710 0.921652 -0.084872 0.034 Uiso 1 1 calc R U . . .
C53 C 0.37304(15) 1.03516(15) -0.00303(9) 0.0288(4) Uani 1 1 d . . . . .
H53 H 0.413698 1.097485 -0.022323 0.035 Uiso 1 1 calc R U . . .
C54 C 0.35384(15) 1.04884(14) 0.06232(9) 0.0272(4) Uani 1 1 d . . . . .
H54 H 0.381043 1.120539 0.087794 0.033 Uiso 1 1 calc R U . . .
C55 C 0.29486(14) 0.95766(13) 0.09043(8) 0.0231(4) Uani 1 1 d . . . . .
H55 H 0.282728 0.966943 0.135416 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1076(2) 0.6413(3) 0.51421(11) 0.0702(8) Uani 1 1 d . . . . .
H56 H 0.109465 0.598354 0.473724 0.084 Uiso 1 1 calc R U . . .
C57 C 0.0892(2) 0.7456(3) 0.51227(12) 0.0642(8) Uani 1 1 d . . . . .
H57 H 0.077171 0.774952 0.470784 0.077 Uiso 1 1 calc R U . . .
C58 C 0.0878(3) 0.8097(3) 0.57073(14) 0.0830(10) Uani 1 1 d . . . . .
H58 H 0.075604 0.883571 0.569992 0.100 Uiso 1 1 calc R U . . .
C59 C 0.1048(3) 0.7639(3) 0.63124(14) 0.0902(11) Uani 1 1 d . U . . .
H59 H 0.104082 0.807004 0.671888 0.108 Uiso 1 1 calc R U . . .
C60 C 0.1222(2) 0.6586(4) 0.63192(13) 0.0834(10) Uani 1 1 d . U . . .
H60 H 0.133481 0.628371 0.673161 0.100 Uiso 1 1 calc R U . . .
C61 C 0.1239(2) 0.5949(3) 0.57373(13) 0.0806(9) Uani 1 1 d . . . . .
H61 H 0.135913 0.520850 0.574241 0.097 Uiso 1 1 calc R U . . .
C12A C 0.1027(5) 0.9693(5) 0.3027(3) 0.0210(14) Uiso 0.286(3) 1 d . . P A 2
H12A H 0.117288 0.908532 0.330390 0.025 Uiso 0.286(3) 1 calc R U P A 2
C13A C 0.0103(6) 0.9193(6) 0.2429(3) 0.0317(15) Uiso 0.286(3) 1 d . . P A 2
H13D H -0.064330 0.884362 0.257517 0.048 Uiso 0.286(3) 1 calc R U P A 2
H13E H 0.037280 0.862294 0.216834 0.048 Uiso 0.286(3) 1 calc R U P A 2
H13F H -0.002574 0.978740 0.215267 0.048 Uiso 0.286(3) 1 calc R U P A 2
C14A C 0.0591(6) 1.0575(6) 0.3445(3) 0.0378(16) Uiso 0.286(3) 1 d . . P A 2
H14D H 0.032660 1.110200 0.315527 0.057 Uiso 0.286(3) 1 calc R U P A 2
H14E H 0.124129 1.098871 0.379249 0.057 Uiso 0.286(3) 1 calc R U P A 2
H14F H -0.007291 1.019430 0.365207 0.057 Uiso 0.286(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.7218(5) . ?
P1 C32 1.8176(17) . ?
P1 C38 1.8265(16) . ?
P1 C30 1.8469(15) . ?
P1 Be1 2.228(2) . ?
Al1 N2 1.9431(13) . ?
Al1 N1 1.9516(13) . ?
Al1 Be1 2.368(2) . ?
N1 C2 1.337(2) . ?
N1 C6 1.455(2) . ?
C1 C2 1.517(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Be1 P2 2.286(2) . ?
Be1 I2 2.425(2) . ?
P2 C50 1.8135(16) . ?
P2 C44 1.8295(17) . ?
P2 C31 1.8427(16) . ?
N2 C4 1.3444(19) . ?
N2 C18 1.458(2) . ?
C2 C3 1.396(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.409(2) . ?
C6 C7 1.409(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.532(3) . ?
C7 C12A 1.574(7) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.523(2) . ?
C12 C13 1.530(3) . ?
C12 C14 1.543(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.534(2) . ?
C15 C17 1.536(2) . ?
C15 H15 1.0000 . ?
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 C23 1.404(2) . ?
C18 C19 1.409(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.520(2) . ?
C20 C21 1.382(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.517(2) . ?
C24 C25 1.528(3) . ?
C24 C26 1.533(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(2) . ?
C27 C29 1.536(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.530(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.390(2) . ?
C32 C33 1.401(2) . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 C43 1.393(2) . ?
C39 C40 1.393(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.385(2) . ?
C44 C45 1.389(2) . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.391(2) . ?
C50 C55 1.395(2) . ?
C51 C52 1.386(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.347(4) . ?
C56 C61 1.388(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.353(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.375(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C12A C13A 1.501(8) . ?
C12A C14A 1.544(9) . ?
C12A H12A 1.0000 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 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
C32 P1 C38 105.97(7) . . ?
C32 P1 C30 105.00(7) . . ?
C38 P1 C30 102.05(7) . . ?
C32 P1 Be1 117.96(7) . . ?
C38 P1 Be1 120.41(8) . . ?
C30 P1 Be1 103.07(7) . . ?
N2 Al1 N1 94.62(5) . . ?
N2 Al1 Be1 126.29(7) . . ?
N1 Al1 Be1 120.58(6) . . ?
N2 Al1 I1 100.17(4) . . ?
N1 Al1 I1 99.92(4) . . ?
Be1 Al1 I1 110.67(5) . . ?
C2 N1 C6 116.41(12) . . ?
C2 N1 Al1 119.80(11) . . ?
C6 N1 Al1 123.72(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 Be1 P2 89.39(7) . . ?
P1 Be1 Al1 128.08(9) . . ?
P2 Be1 Al1 122.01(9) . . ?
P1 Be1 I2 94.50(7) . . ?
P2 Be1 I2 98.66(7) . . ?
Al1 Be1 I2 116.91(8) . . ?
C50 P2 C44 102.94(7) . . ?
C50 P2 C31 107.16(7) . . ?
C44 P2 C31 99.14(7) . . ?
C50 P2 Be1 112.49(7) . . ?
C44 P2 Be1 129.15(7) . . ?
C31 P2 Be1 103.63(7) . . ?
C4 N2 C18 116.36(12) . . ?
C4 N2 Al1 119.01(10) . . ?
C18 N2 Al1 124.40(9) . . ?
N1 C2 C3 123.27(14) . . ?
N1 C2 C1 121.57(14) . . ?
C3 C2 C1 115.11(14) . . ?
C4 C3 C2 127.47(14) . . ?
C4 C3 H3 116.3 . . ?
C2 C3 H3 116.3 . . ?
N2 C4 C3 123.08(14) . . ?
N2 C4 C5 120.70(14) . . ?
C3 C4 C5 116.21(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.00(15) . . ?
C11 C6 N1 119.00(14) . . ?
C7 C6 N1 119.90(14) . . ?
C8 C7 C6 117.75(16) . . ?
C8 C7 C12 118.43(17) . . ?
C6 C7 C12 123.48(16) . . ?
C8 C7 C12A 119.5(3) . . ?
C6 C7 C12A 120.8(3) . . ?
C9 C8 C7 121.80(17) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.82(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.27(16) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.23(16) . . ?
C10 C11 C15 119.60(15) . . ?
C6 C11 C15 122.16(14) . . ?
C13 C12 C7 114.36(19) . . ?
C13 C12 C14 108.4(2) . . ?
C7 C12 C14 111.24(19) . . ?
C13 C12 H12 107.5 . . ?
C7 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 112.72(14) . . ?
C11 C15 C17 112.27(14) . . ?
C16 C15 C17 109.18(14) . . ?
C11 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.90(15) . . ?
C23 C18 N2 120.33(14) . . ?
C19 C18 N2 118.72(13) . . ?
C20 C19 C18 118.36(15) . . ?
C20 C19 C24 118.78(15) . . ?
C18 C19 C24 122.74(15) . . ?
C21 C20 C19 121.27(16) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.85(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.21(15) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 118.35(15) . . ?
C22 C23 C27 118.46(14) . . ?
C18 C23 C27 123.19(14) . . ?
C19 C24 C25 112.91(15) . . ?
C19 C24 C26 110.68(14) . . ?
C25 C24 C26 109.42(15) . . ?
C19 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 109.61(14) . . ?
C23 C27 C29 112.84(14) . . ?
C28 C27 C29 110.36(14) . . ?
C23 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 107.68(10) . . ?
C31 C30 H30A 110.2 . . ?
P1 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
P1 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 P2 112.57(10) . . ?
C30 C31 H31A 109.1 . . ?
P2 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
P2 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 119.01(15) . . ?
C37 C32 P1 118.79(12) . . ?
C33 C32 P1 122.17(12) . . ?
C34 C33 C32 120.33(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.31(16) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.96(17) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.91(16) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.48(15) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C39 C38 C43 118.87(16) . . ?
C39 C38 P1 118.01(12) . . ?
C43 C38 P1 123.11(14) . . ?
C38 C39 C40 120.86(17) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.53(19) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 119.97(18) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.73(18) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C38 120.02(18) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C49 C44 C45 118.72(16) . . ?
C49 C44 P2 119.42(13) . . ?
C45 C44 P2 121.65(13) . . ?
C46 C45 C44 120.44(17) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 120.23(18) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.13(17) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.81(18) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.64(18) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C55 119.02(14) . . ?
C51 C50 P2 123.34(12) . . ?
C55 C50 P2 117.63(12) . . ?
C52 C51 C50 120.36(15) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 120.19(16) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.06(16) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 119.85(16) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 120.50(15) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C57 C56 C61 121.8(3) . . ?
C57 C56 H56 119.1 . . ?
C61 C56 H56 119.1 . . ?
C56 C57 C58 119.8(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 118.9(3) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 120.9(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C56 118.3(3) . . ?
C60 C61 H61 120.8 . . ?
C56 C61 H61 120.8 . . ?
C13A C12A C14A 109.5(5) . . ?
C13A C12A C7 103.1(5) . . ?
C14A C12A C7 115.3(5) . . ?
C13A C12A H12A 109.6 . . ?
C14A C12A H12A 109.6 . . ?
C7 C12A H12A 109.6 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -171.93(15) . . . . ?
Al1 N1 C2 C3 10.9(2) . . . . ?
C6 N1 C2 C1 5.5(2) . . . . ?
Al1 N1 C2 C1 -171.69(12) . . . . ?
N1 C2 C3 C4 17.7(3) . . . . ?
C1 C2 C3 C4 -159.82(16) . . . . ?
C18 N2 C4 C3 166.21(14) . . . . ?
Al1 N2 C4 C3 -19.1(2) . . . . ?
C18 N2 C4 C5 -12.5(2) . . . . ?
Al1 N2 C4 C5 162.21(11) . . . . ?
C2 C3 C4 N2 -13.0(3) . . . . ?
C2 C3 C4 C5 165.74(15) . . . . ?
C2 N1 C6 C11 90.55(17) . . . . ?
Al1 N1 C6 C11 -92.44(15) . . . . ?
C2 N1 C6 C7 -85.86(18) . . . . ?
Al1 N1 C6 C7 91.15(16) . . . . ?
C11 C6 C7 C8 -3.0(2) . . . . ?
N1 C6 C7 C8 173.35(14) . . . . ?
C11 C6 C7 C12 170.21(17) . . . . ?
N1 C6 C7 C12 -13.5(2) . . . . ?
C11 C6 C7 C12A -166.8(3) . . . . ?
N1 C6 C7 C12A 9.5(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C12 C7 C8 C9 -173.77(18) . . . . ?
C12A C7 C8 C9 163.8(3) . . . . ?
C7 C8 C9 C10 2.5(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C9 C10 C11 C6 -1.5(2) . . . . ?
C9 C10 C11 C15 179.16(15) . . . . ?
C7 C6 C11 C10 3.8(2) . . . . ?
N1 C6 C11 C10 -172.55(13) . . . . ?
C7 C6 C11 C15 -176.84(14) . . . . ?
N1 C6 C11 C15 6.8(2) . . . . ?
C8 C7 C12 C13 17.3(3) . . . . ?
C6 C7 C12 C13 -155.88(19) . . . . ?
C8 C7 C12 C14 -106.0(2) . . . . ?
C6 C7 C12 C14 80.8(2) . . . . ?
C10 C11 C15 C16 -26.4(2) . . . . ?
C6 C11 C15 C16 154.29(15) . . . . ?
C10 C11 C15 C17 97.43(18) . . . . ?
C6 C11 C15 C17 -81.91(19) . . . . ?
C4 N2 C18 C23 86.09(17) . . . . ?
Al1 N2 C18 C23 -88.31(15) . . . . ?
C4 N2 C18 C19 -91.29(16) . . . . ?
Al1 N2 C18 C19 94.31(14) . . . . ?
C23 C18 C19 C20 1.3(2) . . . . ?
N2 C18 C19 C20 178.67(13) . . . . ?
C23 C18 C19 C24 -174.62(14) . . . . ?
N2 C18 C19 C24 2.7(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C24 C19 C20 C21 176.60(15) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C21 C22 C23 C18 2.5(2) . . . . ?
C21 C22 C23 C27 -177.79(14) . . . . ?
C19 C18 C23 C22 -2.8(2) . . . . ?
N2 C18 C23 C22 179.91(13) . . . . ?
C19 C18 C23 C27 177.52(13) . . . . ?
N2 C18 C23 C27 0.2(2) . . . . ?
C20 C19 C24 C25 46.3(2) . . . . ?
C18 C19 C24 C25 -137.77(15) . . . . ?
C20 C19 C24 C26 -76.73(19) . . . . ?
C18 C19 C24 C26 99.18(18) . . . . ?
C22 C23 C27 C28 -70.85(18) . . . . ?
C18 C23 C27 C28 108.86(17) . . . . ?
C22 C23 C27 C29 52.58(19) . . . . ?
C18 C23 C27 C29 -127.71(16) . . . . ?
C32 P1 C30 C31 -173.07(10) . . . . ?
C38 P1 C30 C31 76.54(12) . . . . ?
Be1 P1 C30 C31 -48.98(12) . . . . ?
P1 C30 C31 P2 51.35(13) . . . . ?
C50 P2 C31 C30 90.52(12) . . . . ?
C44 P2 C31 C30 -162.80(11) . . . . ?
Be1 P2 C31 C30 -28.62(13) . . . . ?
C38 P1 C32 C37 -95.86(13) . . . . ?
C30 P1 C32 C37 156.60(13) . . . . ?
Be1 P1 C32 C37 42.56(15) . . . . ?
C38 P1 C32 C33 86.04(14) . . . . ?
C30 P1 C32 C33 -21.50(15) . . . . ?
Be1 P1 C32 C33 -135.53(13) . . . . ?
C37 C32 C33 C34 0.4(2) . . . . ?
P1 C32 C33 C34 178.52(13) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C35 C36 C37 C32 -0.4(3) . . . . ?
C33 C32 C37 C36 0.1(2) . . . . ?
P1 C32 C37 C36 -178.03(13) . . . . ?
C32 P1 C38 C39 148.66(13) . . . . ?
C30 P1 C38 C39 -101.68(13) . . . . ?
Be1 P1 C38 C39 11.48(16) . . . . ?
C32 P1 C38 C43 -31.25(15) . . . . ?
C30 P1 C38 C43 78.41(15) . . . . ?
Be1 P1 C38 C43 -168.43(13) . . . . ?
C43 C38 C39 C40 -0.4(2) . . . . ?
P1 C38 C39 C40 179.67(13) . . . . ?
C38 C39 C40 C41 1.4(3) . . . . ?
C39 C40 C41 C42 -1.5(3) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C41 C42 C43 C38 0.4(3) . . . . ?
C39 C38 C43 C42 -0.5(2) . . . . ?
P1 C38 C43 C42 179.43(14) . . . . ?
C50 P2 C44 C49 -172.86(14) . . . . ?
C31 P2 C44 C49 77.04(15) . . . . ?
Be1 P2 C44 C49 -38.98(18) . . . . ?
C50 P2 C44 C45 12.58(15) . . . . ?
C31 P2 C44 C45 -97.52(14) . . . . ?
Be1 P2 C44 C45 146.46(13) . . . . ?
C49 C44 C45 C46 -0.9(3) . . . . ?
P2 C44 C45 C46 173.70(14) . . . . ?
C44 C45 C46 C47 -0.6(3) . . . . ?
C45 C46 C47 C48 1.0(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C45 C44 C49 C48 2.0(3) . . . . ?
P2 C44 C49 C48 -172.76(15) . . . . ?
C47 C48 C49 C44 -1.6(3) . . . . ?
C44 P2 C50 C51 -105.52(14) . . . . ?
C31 P2 C50 C51 -1.55(15) . . . . ?
Be1 P2 C50 C51 111.71(14) . . . . ?
C44 P2 C50 C55 75.26(13) . . . . ?
C31 P2 C50 C55 179.24(12) . . . . ?
Be1 P2 C50 C55 -67.51(14) . . . . ?
C55 C50 C51 C52 -0.3(2) . . . . ?
P2 C50 C51 C52 -179.49(12) . . . . ?
C50 C51 C52 C53 -0.3(2) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C52 C53 C54 C55 0.2(3) . . . . ?
C53 C54 C55 C50 -0.8(2) . . . . ?
C51 C50 C55 C54 0.9(2) . . . . ?
P2 C50 C55 C54 -179.88(13) . . . . ?
C61 C56 C57 C58 0.9(4) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
C57 C58 C59 C60 0.0(4) . . . . ?
C58 C59 C60 C61 0.1(4) . . . . ?
C59 C60 C61 C56 0.2(4) . . . . ?
C57 C56 C61 C60 -0.7(4) . . . . ?
C8 C7 C12A C13A 73.3(5) . . . . ?
C6 C7 C12A C13A -123.1(4) . . . . ?
C8 C7 C12A C14A -45.9(6) . . . . ?
C6 C7 C12A C14A 117.7(5) . . . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_Cj1478
_database_code_depnum_ccdc_archive 'CCDC 2079975'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Be I2 P2'
_chemical_formula_weight         661.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   22.3321(7)
_cell_length_b                   22.3321(7)
_cell_length_c                   20.3419(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10145.0(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3417
_cell_measurement_theta_min      3.5010
_cell_measurement_theta_max      24.0100

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    2.618
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19373
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.438
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2371
_reflns_number_gt                1913
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+320.5459P] 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         2371
_refine_ls_number_parameters     141
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.2251
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.153
_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
I1 I 0.75944(4) 0.58611(4) 0.68823(5) 0.0629(4) Uani 1 1 d . . . . .
P1 P 0.59896(14) 0.58633(13) 0.69886(17) 0.0460(8) Uani 1 1 d . . . . .
C1 C 0.6140(6) 0.5315(5) 0.7631(6) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.653386 0.540110 0.783196 0.061 Uiso 1 1 calc R U . . .
H1B H 0.583129 0.535074 0.797803 0.061 Uiso 1 1 calc R U . . .
C2 C 0.5991(6) 0.6574(5) 0.7436(7) 0.058(4) Uani 1 1 d D . . . .
C3 C 0.5669(11) 0.7038(11) 0.7193(14) 0.166(11) Uani 1 1 d D U . . .
H3 H 0.541715 0.699099 0.682060 0.199 Uiso 1 1 calc R U . . .
C4 C 0.5722(14) 0.7577(17) 0.7505(15) 0.217(18) Uani 1 1 d D U . . .
H4 H 0.551988 0.790842 0.731356 0.260 Uiso 1 1 calc R U . . .
C5 C 0.6036(12) 0.7683(13) 0.8063(13) 0.139(9) Uani 1 1 d D U . . .
H5 H 0.600748 0.804604 0.830477 0.166 Uiso 1 1 calc R U . . .
C6 C 0.6391(12) 0.7225(10) 0.8243(13) 0.138(9) Uani 1 1 d D U . . .
H6 H 0.667935 0.728752 0.858009 0.166 Uiso 1 1 calc R U . . .
C7 C 0.6351(9) 0.6672(10) 0.7954(9) 0.108(7) Uani 1 1 d D U . . .
H7 H 0.658189 0.635026 0.812488 0.130 Uiso 1 1 calc R U . . .
C8 C 0.5198(6) 0.5723(5) 0.6766(8) 0.058(4) Uani 1 1 d . . . . .
C9 C 0.5079(7) 0.5537(7) 0.6151(11) 0.104(7) Uani 1 1 d . . . . .
H9 H 0.539061 0.549402 0.583636 0.124 Uiso 1 1 calc R U . . .
C10 C 0.4480(11) 0.5407(9) 0.5984(13) 0.125(8) Uani 1 1 d . U . . .
H10 H 0.437450 0.529004 0.555029 0.150 Uiso 1 1 calc R U . . .
C11 C 0.4052(8) 0.5453(8) 0.6468(10) 0.088(5) Uani 1 1 d . U . . .
H11 H 0.365521 0.532614 0.637452 0.106 Uiso 1 1 calc R U . . .
C12 C 0.4166(7) 0.5657(7) 0.7027(9) 0.076(4) Uani 1 1 d . U . . .
H12 H 0.384552 0.571801 0.732647 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4752(6) 0.5800(7) 0.7228(10) 0.081(5) Uani 1 1 d . . . . .
H13 H 0.483640 0.594239 0.765880 0.097 Uiso 1 1 calc R U . . .
Be1 Be 0.6702(8) 0.5798(8) 0.625000 0.050(5) 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
I1 Be1 2.377(14) . ?
P1 C1 1.822(13) . ?
P1 C2 1.829(13) . ?
P1 C8 1.852(14) . ?
P1 Be1 2.193(14) . ?
C1 C1 1.50(2) 5_566 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.344(15) . ?
C2 C3 1.354(16) . ?
C3 C4 1.366(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.355(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.345(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.34(2) . ?
C8 C13 1.38(2) . ?
C9 C10 1.41(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.25(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.41(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C2 103.1(6) . . ?
C1 P1 C8 103.7(6) . . ?
C2 P1 C8 105.7(6) . . ?
C1 P1 Be1 108.3(7) . . ?
C2 P1 Be1 113.4(5) . . ?
C8 P1 Be1 120.9(5) . . ?
C1 C1 P1 112.1(12) 5_566 . ?
C1 C1 H1A 109.2 5_566 . ?
P1 C1 H1A 109.2 . . ?
C1 C1 H1B 109.2 5_566 . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C7 C2 C3 119(2) . . ?
C7 C2 P1 122.1(13) . . ?
C3 C2 P1 118.8(17) . . ?
C2 C3 C4 117(3) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 126(4) . . ?
C5 C4 H4 117.0 . . ?
C3 C4 H4 117.0 . . ?
C6 C5 C4 114(3) . . ?
C6 C5 H5 123.2 . . ?
C4 C5 H5 123.2 . . ?
C5 C6 C7 122(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 121(2) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C13 122.0(15) . . ?
C9 C8 P1 118.0(12) . . ?
C13 C8 P1 120.0(13) . . ?
C8 C9 C10 118(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 122(2) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 122.4(18) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C8 C13 C12 116.3(17) . . ?
C8 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
P1 Be1 P1 111.9(11) 8_666 . ?
P1 Be1 I1 103.51(9) 8_666 8_666 ?
P1 Be1 I1 112.55(8) . 8_666 ?
P1 Be1 I1 112.55(8) 8_666 . ?
P1 Be1 I1 103.51(9) . . ?
I1 Be1 I1 113.1(10) 8_666 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 P1 C1 C1 178.2(5) . . . 5_566 ?
C8 P1 C1 C1 68.2(6) . . . 5_566 ?
Be1 P1 C1 C1 -61.4(4) . . . 5_566 ?
C1 P1 C2 C7 34.0(15) . . . . ?
C8 P1 C2 C7 142.5(14) . . . . ?
Be1 P1 C2 C7 -82.9(15) . . . . ?
C1 P1 C2 C3 -153.6(12) . . . . ?
C8 P1 C2 C3 -45.1(13) . . . . ?
Be1 P1 C2 C3 89.5(13) . . . . ?
C7 C2 C3 C4 -1.6(17) . . . . ?
P1 C2 C3 C4 -174.3(13) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
C3 C4 C5 C6 11(3) . . . . ?
C4 C5 C6 C7 -11(4) . . . . ?
C3 C2 C7 C6 1(3) . . . . ?
P1 C2 C7 C6 173.2(18) . . . . ?
C5 C6 C7 C2 6(4) . . . . ?
C1 P1 C8 C9 -116.6(10) . . . . ?
C2 P1 C8 C9 135.3(10) . . . . ?
Be1 P1 C8 C9 4.8(13) . . . . ?
C1 P1 C8 C13 62.4(12) . . . . ?
C2 P1 C8 C13 -45.7(12) . . . . ?
Be1 P1 C8 C13 -176.2(11) . . . . ?
C13 C8 C9 C10 -1.4(15) . . . . ?
P1 C8 C9 C10 177.6(11) . . . . ?
C8 C9 C10 C11 -2.6(17) . . . . ?
C9 C10 C11 C12 7(3) . . . . ?
C10 C11 C12 C13 -6(3) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
P1 C8 C13 C12 -177.2(11) . . . . ?
C11 C12 C13 C8 2(2) . . . . ?

_refine_diff_density_max         1.481
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.172



####################################################################### 
# 
# 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_Cj1480
_database_code_depnum_ccdc_archive 'CCDC 2079978'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H72 Be2 Br2 N4 O'
_chemical_formula_weight         970.99

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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                   12.230(2)
_cell_length_b                   15.611(3)
_cell_length_c                   14.194(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.02(3)
_cell_angle_gamma                90
_cell_volume                     2629.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27638
_cell_measurement_theta_min      2.959
_cell_measurement_theta_max      25.499

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.581
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18752
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.959
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4844
_reflns_number_gt                4429
_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       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_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)+(0.0467P)²+2.4269P] 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         4844
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.58660(2) 0.66405(2) 0.62979(2) 0.03432(10) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0353(5) Uani 1 2 d S . P . .
N1 N 0.33928(13) 0.67706(10) 0.36806(11) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.44783(16) 0.65185(12) 0.39955(14) 0.0162(4) Uani 1 1 d . . . . .
Be1 Be 0.5085(2) 0.58993(17) 0.50544(19) 0.0218(5) Uani 1 1 d . . . . .
N2 N 0.49507(13) 0.67250(10) 0.32557(12) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.31893(17) 0.71262(14) 0.27631(15) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.249449 0.734988 0.239432 0.031 Uiso 1 1 calc R U . . .
C3 C 0.41716(17) 0.70926(14) 0.24963(14) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.430343 0.728531 0.189855 0.031 Uiso 1 1 calc R U . . .
C4 C 0.26122(16) 0.67893(13) 0.43065(14) 0.0211(4) Uani 1 1 d . . . . .
C5 C 0.19655(17) 0.60631(14) 0.43661(15) 0.0251(4) Uani 1 1 d . . . . .
C6 C 0.12495(19) 0.61082(17) 0.49964(19) 0.0364(5) Uani 1 1 d . . . . .
H6 H 0.079228 0.562922 0.505713 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1197(2) 0.68389(19) 0.5533(2) 0.0437(6) Uani 1 1 d . . . . .
H7 H 0.070799 0.685476 0.596063 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1845(2) 0.75448(18) 0.54534(19) 0.0401(6) Uani 1 1 d . . . . .
H8 H 0.179769 0.804183 0.582778 0.048 Uiso 1 1 calc R U . . .
C9 C 0.25692(18) 0.75389(15) 0.48297(16) 0.0288(5) Uani 1 1 d . . . . .
C10 C 0.20073(18) 0.52693(14) 0.37592(17) 0.0298(5) Uani 1 1 d . . . . .
H10 H 0.280172 0.519714 0.370352 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1669(2) 0.44496(17) 0.4202(2) 0.0476(7) Uani 1 1 d . . . . .
H11A H 0.212542 0.438705 0.486893 0.071 Uiso 1 1 calc R U . . .
H11B H 0.179366 0.395587 0.381509 0.071 Uiso 1 1 calc R U . . .
H11C H 0.086993 0.447980 0.420778 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1260(2) 0.53962(19) 0.2728(2) 0.0458(6) Uani 1 1 d . . . . .
H12A H 0.047250 0.545849 0.275993 0.069 Uiso 1 1 calc R U . . .
H12B H 0.133265 0.489806 0.232775 0.069 Uiso 1 1 calc R U . . .
H12C H 0.149955 0.591280 0.244106 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3233(2) 0.83325(15) 0.4712(2) 0.0385(6) Uani 1 1 d . . . . .
H13 H 0.375722 0.817768 0.429695 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2443(3) 0.90370(18) 0.4187(2) 0.0500(7) Uani 1 1 d . . . . .
H14A H 0.200038 0.881744 0.356408 0.075 Uiso 1 1 calc R U . . .
H14B H 0.288966 0.953015 0.407239 0.075 Uiso 1 1 calc R U . . .
H14C H 0.193417 0.921381 0.458856 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3945(2) 0.86683(19) 0.5678(2) 0.0503(7) Uani 1 1 d . . . . .
H15A H 0.344870 0.887565 0.607714 0.076 Uiso 1 1 calc R U . . .
H15B H 0.442267 0.913931 0.555646 0.076 Uiso 1 1 calc R U . . .
H15C H 0.442116 0.820547 0.602125 0.076 Uiso 1 1 calc R U . . .
C16 C 0.61472(16) 0.66597(13) 0.32983(14) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.68421(16) 0.73358(13) 0.37344(14) 0.0220(4) Uani 1 1 d . . . . .
C18 C 0.79757(18) 0.72924(15) 0.37132(16) 0.0305(5) Uani 1 1 d . . . . .
H18 H 0.847237 0.774230 0.399216 0.037 Uiso 1 1 calc R U . . .
C19 C 0.83870(19) 0.66006(16) 0.32900(19) 0.0364(6) Uani 1 1 d . . . . .
H19 H 0.915786 0.658669 0.327085 0.044 Uiso 1 1 calc R U . . .
C20 C 0.76864(19) 0.59347(15) 0.28981(18) 0.0324(5) Uani 1 1 d . . . . .
H20 H 0.798673 0.545907 0.262729 0.039 Uiso 1 1 calc R U . . .
C21 C 0.65398(17) 0.59443(14) 0.28905(15) 0.0249(4) Uani 1 1 d . . . . .
C22 C 0.63923(18) 0.80842(14) 0.42072(15) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.573616 0.786925 0.444396 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5959(2) 0.87999(16) 0.3480(2) 0.0421(6) Uani 1 1 d . . . . .
H23A H 0.657254 0.900420 0.320520 0.063 Uiso 1 1 calc R U . . .
H23B H 0.568036 0.927383 0.381078 0.063 Uiso 1 1 calc R U . . .
H23C H 0.534408 0.858116 0.295841 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7254(2) 0.84379(17) 0.50877(19) 0.0410(6) Uani 1 1 d . . . . .
H24A H 0.757882 0.796489 0.551947 0.061 Uiso 1 1 calc R U . . .
H24B H 0.688203 0.884065 0.543844 0.061 Uiso 1 1 calc R U . . .
H24C H 0.785489 0.873481 0.486937 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5777(2) 0.52083(15) 0.24424(18) 0.0326(5) Uani 1 1 d . . . . .
H25 H 0.506586 0.524930 0.266906 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5473(3) 0.5282(2) 0.1341(2) 0.0630(9) Uani 1 1 d . . . . .
H26A H 0.506650 0.581921 0.114768 0.095 Uiso 1 1 calc R U . . .
H26B H 0.499312 0.479771 0.106006 0.095 Uiso 1 1 calc R U . . .
H26C H 0.616265 0.527519 0.110536 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6321(3) 0.43388(18) 0.2763(3) 0.0582(9) Uani 1 1 d . . . . .
H27A H 0.700358 0.427416 0.252267 0.087 Uiso 1 1 calc R U . . .
H27B H 0.578891 0.387984 0.249720 0.087 Uiso 1 1 calc R U . . .
H27C H 0.651957 0.430597 0.347341 0.087 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
Br1 Be1 2.133(3) . ?
O1 Be1 1.408(3) 3_666 ?
O1 Be1 1.408(3) . ?
N1 C1 1.353(2) . ?
N1 C2 1.382(3) . ?
N1 C4 1.453(2) . ?
C1 N2 1.354(2) . ?
C1 Be1 1.790(3) . ?
N2 C3 1.379(3) . ?
N2 C16 1.453(2) . ?
C2 C3 1.345(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.394(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.397(3) . ?
C5 C10 1.517(3) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.513(3) . ?
C10 C11 1.527(3) . ?
C10 C12 1.538(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.528(4) . ?
C13 C14 1.533(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.396(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.516(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(3) . ?
C22 C23 1.526(3) . ?
C22 C24 1.530(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.521(4) . ?
C25 C27 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 O1 Be1 180.0 3_666 . ?
C1 N1 C2 111.51(16) . . ?
C1 N1 C4 122.77(16) . . ?
C2 N1 C4 124.97(16) . . ?
N1 C1 N2 104.09(16) . . ?
N1 C1 Be1 127.49(16) . . ?
N2 C1 Be1 127.71(16) . . ?
O1 Be1 C1 118.83(17) . . ?
O1 Be1 Br1 126.75(15) . . ?
C1 Be1 Br1 114.41(15) . . ?
C1 N2 C3 111.18(16) . . ?
C1 N2 C16 124.43(16) . . ?
C3 N2 C16 124.03(16) . . ?
C3 C2 N1 106.29(17) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 106.93(18) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C9 C4 C5 123.66(19) . . ?
C9 C4 N1 117.24(18) . . ?
C5 C4 N1 119.09(18) . . ?
C4 C5 C6 116.7(2) . . ?
C4 C5 C10 122.08(18) . . ?
C6 C5 C10 121.2(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.1(2) . . ?
C4 C9 C13 122.58(19) . . ?
C8 C9 C13 120.3(2) . . ?
C5 C10 C11 113.6(2) . . ?
C5 C10 C12 109.9(2) . . ?
C11 C10 C12 110.0(2) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.8(2) . . ?
C9 C13 C14 110.4(2) . . ?
C15 C13 C14 110.2(2) . . ?
C9 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 123.58(18) . . ?
C21 C16 N2 118.88(18) . . ?
C17 C16 N2 117.53(17) . . ?
C18 C17 C16 116.95(19) . . ?
C18 C17 C22 121.06(19) . . ?
C16 C17 C22 121.99(18) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 116.7(2) . . ?
C16 C21 C25 122.75(18) . . ?
C20 C21 C25 120.50(19) . . ?
C17 C22 C23 111.65(18) . . ?
C17 C22 C24 112.81(19) . . ?
C23 C22 C24 110.2(2) . . ?
C17 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.2(2) . . ?
C21 C25 C27 111.6(2) . . ?
C26 C25 C27 110.6(3) . . ?
C21 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_BeHBrR
_database_code_depnum_ccdc_archive 'CCDC 2079976'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   12.3646(3)
_cell_length_b                   15.0264(3)
_cell_length_c                   14.3792(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.191(2)
_cell_angle_gamma                90
_cell_volume                     2578.24(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6484
'ILL Blue Book'
H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.7409
'ILL Blue Book'
Be 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7.7900
'ILL Blue Book'
Br 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.7900
'ILL Blue Book'
N 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.3600
'ILL Blue Book'


_cell_formula_units_Z            4

# Given Formula = C27 H36 Be1 Br1 N2 
# Dc =      1.23 Fooo =    312.00 Mu =     25.39 M =    477.51
# Found Formula = C27 H37 Be1 Br1 N2 
# Dc =      1.23 FOOO =    296.00 Mu =     25.39 M =    478.52

_chemical_formula_sum            'C27 H37 Be1 Br1 N2'
_chemical_formula_moiety         'C27 H37 Be1 Br1 N2'
_chemical_compound_source        .
_chemical_formula_weight         478.52


_cell_measurement_reflns_used    41884
_cell_measurement_theta_min      2.935
_cell_measurement_theta_max      25.498
_cell_measurement_temperature    123

_exptl_crystal_description       'square prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.3
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_max          0.5

_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             296
_exptl_absorpt_coefficient_mu    2.539

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00


# INSTRUMENT

_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device       KOALA
_diffrn_measurement_device_type  'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'


# EXPERIMENT

_diffrn_measurement_details      
;
20 images  exposure time   1500s 2 mountings
;
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_radiation_wavelength     0.85
_diffrn_reflns_theta_full        57.75
_diffrn_reflns_theta_max         57.85
_diffrn_reflns_resolution_max    1.00
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_reflns_av_R_equivalents  0.2152
_diffrn_reflns_av_unetI/netI     0.2862
_diffrn_reflns_number            20847
_reflns_number_total             4177
_diffrn_standards_number         0

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'MAATEL/ANSTO control program'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
;
argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)
;

# LAUEG SPECIFIC

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 1.000
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: off
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 6.7 ( 6.3)%  wR2 = 8.3 ( 7.5)%  GOOF = 1.1  (  4225 reflns > 4 sig)
    R =21.5 (20.4)%  wR2 =17.4 (16.2)%  GOOF = 1.1  (all 20847 reflns)
  Summary of refineable correction factors:
    File scale factor    min=-36.3%  max= 16.8%  ave= -2.1%  st.dev.= 19.2%
    Wavelength spectra   min= -2.5%  max=  3.6%  ave=  1.0%  st.dev.=  1.2%
    Refined efficiency   min= -1.3%  max=  3.6%  ave= -0.1%  st.dev.=  1.2%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      123
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2174 
# Theoretical number of reflections is about 3195 


_diffrn_reflns_theta_min         3.922



_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     geom
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.45
_refine_diff_density_max         0.65


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_restraints     447
_refine_ls_number_parameters     613
_refine_ls_number_reflns         1166
_oxford_refine_ls_R_factor_ref   0.0457
_refine_ls_wR_factor_ref         0.0489
_refine_ls_goodness_of_fit_ref   1.4924
_refine_ls_shift/su_max          0.0000863
_refine_ls_shift/su_mean         0.0000137


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1166
_refine_ls_R_factor_all          0.0457
_refine_ls_wR_factor_all         0.0489

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1166
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_gt          0.0489


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.01 -0.327E-01 0.614 0.184 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Br1 Br 0.4083(5) 0.3551(4) 0.3735(5) 0.0428 1.0000 Uani . U . . . .
N1 N 0.6598(3) 0.3307(2) 0.6284(3) 0.0298 1.0000 Uani D U . . . .
C1 C 0.5551(4) 0.3635(3) 0.6006(4) 0.0262 1.0000 Uani . U . . . .
Be1 Be 0.4940(4) 0.4287(4) 0.4973(4) 0.0333 1.0000 Uani . U . . . .
N2 N 0.5078(3) 0.3411(2) 0.6709(3) 0.0312 1.0000 Uani D U . . . .
C2 C 0.6785(4) 0.2889(3) 0.7159(4) 0.0389 1.0000 Uani D U . . . .
C3 C 0.5826(5) 0.2959(3) 0.7426(4) 0.0396 1.0000 Uani D U . . . .
C4 C 0.7350(5) 0.3257(4) 0.5676(5) 0.0350 1.0000 Uani . U . . . .
C5 C 0.8086(4) 0.3963(4) 0.5679(4) 0.0407 1.0000 Uani D U . . . .
C6 C 0.8813(4) 0.3878(4) 0.5092(4) 0.0634 1.0000 Uani D U . . . .
C7 C 0.8814(5) 0.3112(4) 0.4553(4) 0.0700 1.0000 Uani D U . . . .
C8 C 0.8091(5) 0.2427(4) 0.4580(4) 0.0609 1.0000 Uani D U . . . .
C9 C 0.7343(5) 0.2486(4) 0.5160(5) 0.0426 1.0000 Uani D U . . . .
C10 C 0.8113(5) 0.4773(4) 0.6299(5) 0.0441 1.0000 Uani D U . . . .
C11 C 0.8844(6) 0.4597(5) 0.7301(6) 0.0685 1.0000 Uani D U . . . .
C12 C 0.8504(6) 0.5616(5) 0.5905(6) 0.0705 1.0000 Uani D U . . . .
C13 C 0.6616(6) 0.1703(4) 0.5214(5) 0.0526 1.0000 Uani D U . . . .
C14 C 0.7285(7) 0.0927(5) 0.5739(6) 0.0772 1.0000 Uani D U . . . .
C15 C 0.5923(6) 0.1396(4) 0.4238(6) 0.0728 1.0000 Uani D U . . . .
C16 C 0.3917(4) 0.3477(4) 0.6680(5) 0.0337 1.0000 Uani . U . . . .
C17 C 0.3201(5) 0.2794(4) 0.6236(4) 0.0326 1.0000 Uani D U . . . .
C18 C 0.2106(5) 0.2835(4) 0.6288(4) 0.0483 1.0000 Uani D U . . . .
C19 C 0.1721(5) 0.3517(4) 0.6741(4) 0.0607 1.0000 Uani D U . . . .
C20 C 0.2441(5) 0.4200(4) 0.7161(4) 0.0561 1.0000 Uani D U . . . .
C21 C 0.3550(5) 0.4206(4) 0.7143(4) 0.0487 1.0000 Uani D U . . . .
C22 C 0.3599(5) 0.2024(4) 0.5743(4) 0.0386 1.0000 Uani D U . . . .
C23 C 0.3969(6) 0.1249(4) 0.6390(5) 0.0626 1.0000 Uani D U . . . .
C24 C 0.2744(6) 0.1725(4) 0.4855(5) 0.0619 1.0000 Uani D U . . . .
C25 C 0.4322(6) 0.4945(4) 0.7598(6) 0.0595 1.0000 Uani D U . . . .
C26 C 0.4653(10) 0.4790(8) 0.8670(8) 0.1094 1.0000 Uani D U . . . .
C27 C 0.3772(8) 0.5847(6) 0.7365(7) 0.0958 1.0000 Uani D U . . . .
H21 H 0.7562(8) 0.2585(5) 0.7530(8) 0.0599 1.0000 Uani D U . . . .
H31 H 0.5638(10) 0.2717(6) 0.8067(8) 0.0753 1.0000 Uani D U . . . .
H61 H 0.9384(8) 0.4409(7) 0.5067(7) 0.0902 1.0000 Uani D U . . . .
H71 H 0.9397(8) 0.3052(9) 0.4114(7) 0.1016 1.0000 Uani D U . . . .
H81 H 0.8098(9) 0.1847(7) 0.4148(7) 0.1012 1.0000 Uani D U . . . .
H101 H 0.7268(9) 0.4903(8) 0.6334(10) 0.0535 1.0000 Uani D U . . . .
H111 H 0.8825(15) 0.5148(10) 0.7761(12) 0.1048 1.0000 Uani D U . . . .
H112 H 0.9705(11) 0.4493(14) 0.7304(13) 0.1234 1.0000 Uani D U . . . .
H113 H 0.8570(16) 0.4026(10) 0.7620(13) 0.1079 1.0000 Uani D U . . . .
H122 H 0.8400(15) 0.6175(9) 0.6327(13) 0.1094 1.0000 Uani D U . . . .
H123 H 0.9374(11) 0.5580(9) 0.5907(14) 0.1118 1.0000 Uani D U . . . .
H121 H 0.8043(15) 0.5742(11) 0.5185(10) 0.1109 1.0000 Uani D U . . . .
H131 H 0.6034(12) 0.1909(9) 0.5611(11) 0.0697 1.0000 Uani D U . . . .
H142 H 0.6753(14) 0.0377(9) 0.5808(13) 0.1098 1.0000 Uani D U . . . .
H143 H 0.7775(17) 0.1117(11) 0.6446(11) 0.1209 1.0000 Uani D U . . . .
H141 H 0.7854(15) 0.0686(12) 0.5346(14) 0.1206 1.0000 Uani D U . . . .
H151 H 0.5341(13) 0.0884(9) 0.4309(12) 0.0977 1.0000 Uani D U . . . .
H152 H 0.6439(14) 0.1136(11) 0.3807(12) 0.1077 1.0000 Uani D U . . . .
H153 H 0.5456(16) 0.1937(9) 0.3843(13) 0.1322 1.0000 Uani D U . . . .
H181 H 0.1529(9) 0.2320(8) 0.5959(7) 0.0784 1.0000 Uani D U . . . .
H191 H 0.0866(9) 0.3528(8) 0.6777(7) 0.0833 1.0000 Uani D U . . . .
H201 H 0.2112(11) 0.4740(8) 0.7507(7) 0.1027 1.0000 Uani D U . . . .
H221 H 0.4300(10) 0.2257(9) 0.5490(12) 0.0693 1.0000 Uani D U . . . .
H232 H 0.4265(14) 0.0715(9) 0.6039(12) 0.1099 1.0000 Uani D U . . . .
H233 H 0.4636(13) 0.1434(9) 0.7006(12) 0.1107 1.0000 Uani D U . . . .
H231 H 0.3296(14) 0.0993(10) 0.6650(14) 0.1181 1.0000 Uani D U . . . .
H241 H 0.3106(12) 0.1268(10) 0.4445(11) 0.0885 1.0000 Uani D U . . . .
H243 H 0.2028(11) 0.1396(10) 0.5017(12) 0.0976 1.0000 Uani D U . . . .
H242 H 0.2417(16) 0.2280(9) 0.4416(12) 0.1111 1.0000 Uani D U . . . .
H251 H 0.5054(11) 0.4933(9) 0.7335(13) 0.0709 1.0000 Uani D U . . . .
H261 H 0.5242(17) 0.5288(16) 0.9032(14) 0.1739 1.0000 Uani D U . . . .
H263 H 0.3934(16) 0.4835(17) 0.8963(12) 0.1479 1.0000 Uani D U . . . .
H262 H 0.503(2) 0.4150(13) 0.8838(18) 0.1800 1.0000 Uani D U . . . .
H272 H 0.4357(14) 0.6363(9) 0.7638(17) 0.1575 1.0000 Uani D U . . . .
H271 H 0.3081(14) 0.5920(10) 0.7666(16) 0.1499 1.0000 Uani D U . . . .
H273 H 0.3464(17) 0.5953(12) 0.6606(11) 0.1078 1.0000 Uani D U . . . .
H1 H 0.5744(12) 0.4951(8) 0.4789(14) 0.0744 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1433(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 . Be1 . 2.127(8) yes
N1 . C1 . 1.344(7) yes
N1 . C2 . 1.371(7) yes
N1 . C4 . 1.435(7) yes
C1 . N2 . 1.336(7) yes
C1 . Be1 . 1.775(8) yes
Be1 . H1 . 1.480(13) no
N2 . C3 . 1.371(7) yes
N2 . C16 . 1.429(7) yes
C2 . C3 . 1.343(8) yes
C2 . H21 . 1.072(12) no
C3 . H31 . 1.071(12) no
C4 . C5 . 1.397(8) yes
C4 . C9 . 1.374(9) yes
C5 . C6 . 1.390(9) yes
C5 . C10 . 1.504(9) yes
C6 . C7 . 1.389(10) yes
C6 . H61 . 1.073(12) no
C7 . C8 . 1.370(10) yes
C7 . H71 . 1.079(12) no
C8 . C9 . 1.401(9) yes
C8 . H81 . 1.073(13) no
C9 . C13 . 1.495(9) yes
C10 . C11 . 1.511(11) yes
C10 . C12 . 1.518(10) yes
C10 . H101 . 1.077(12) no
C11 . H111 . 1.064(14) no
C11 . H112 . 1.075(14) no
C11 . H113 . 1.068(14) no
C12 . H122 . 1.064(13) no
C12 . H123 . 1.076(14) no
C12 . H121 . 1.059(15) no
C13 . C14 . 1.512(11) yes
C13 . C15 . 1.512(11) yes
C13 . H131 . 1.075(12) no
C14 . H142 . 1.076(14) no
C14 . H143 . 1.076(15) no
C14 . H141 . 1.075(14) no
C15 . H151 . 1.076(14) no
C15 . H152 . 1.074(14) no
C15 . H153 . 1.070(14) no
C16 . C17 . 1.395(8) yes
C16 . C21 . 1.417(9) yes
C17 . C18 . 1.378(8) yes
C17 . C22 . 1.504(9) yes
C18 . C19 . 1.365(9) yes
C18 . H181 . 1.074(13) no
C19 . C20 . 1.388(10) yes
C19 . H191 . 1.072(11) no
C20 . C21 . 1.379(9) yes
C20 . H201 . 1.085(12) no
C21 . C25 . 1.498(10) yes
C22 . C23 . 1.486(9) yes
C22 . C24 . 1.498(10) yes
C22 . H221 . 1.083(11) no
C23 . H232 . 1.062(13) no
C23 . H233 . 1.076(14) no
C23 . H231 . 1.069(14) no
C24 . H241 . 1.076(14) no
C24 . H243 . 1.092(14) no
C24 . H242 . 1.060(14) no
C25 . C26 . 1.506(14) yes
C25 . C27 . 1.514(12) yes
C25 . H251 . 1.069(13) no
C26 . H261 . 1.078(14) no
C26 . H263 . 1.080(15) no
C26 . H262 . 1.068(16) no
C27 . H272 . 1.064(14) no
C27 . H271 . 1.059(14) no
C27 . H273 . 1.069(15) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C2 . 111.0(4) yes
C1 . N1 . C4 . 124.4(4) yes
C2 . N1 . C4 . 123.7(4) yes
N1 . C1 . N2 . 105.2(4) yes
N1 . C1 . Be1 . 128.1(4) yes
N2 . C1 . Be1 . 126.7(4) yes
C1 . Be1 . Br1 . 115.1(4) yes
C1 . Be1 . H1 . 111.3(7) no
Br1 . Be1 . H1 . 114.3(8) no
C1 . N2 . C3 . 110.6(4) yes
C1 . N2 . C16 . 126.6(5) yes
C3 . N2 . C16 . 122.0(4) yes
N1 . C2 . C3 . 106.1(5) yes
N1 . C2 . H21 . 124.4(7) no
C3 . C2 . H21 . 129.4(7) no
N2 . C3 . C2 . 107.1(5) yes
N2 . C3 . H31 . 124.0(8) no
C2 . C3 . H31 . 128.8(8) no
N1 . C4 . C5 . 119.0(5) yes
N1 . C4 . C9 . 117.3(5) yes
C5 . C4 . C9 . 123.6(5) yes
C4 . C5 . C6 . 116.9(5) yes
C4 . C5 . C10 . 122.0(5) yes
C6 . C5 . C10 . 121.1(5) yes
C5 . C6 . C7 . 120.7(6) yes
C5 . C6 . H61 . 119.3(8) no
C7 . C6 . H61 . 120.1(8) no
C6 . C7 . C8 . 120.7(5) yes
C6 . C7 . H71 . 119.6(9) no
C8 . C7 . H71 . 119.7(9) no
C7 . C8 . C9 . 120.5(6) yes
C7 . C8 . H81 . 119.3(8) no
C9 . C8 . H81 . 120.2(8) no
C8 . C9 . C4 . 117.6(6) yes
C8 . C9 . C13 . 118.7(5) yes
C4 . C9 . C13 . 123.7(6) yes
C5 . C10 . C11 . 109.7(5) yes
C5 . C10 . C12 . 114.4(5) yes
C11 . C10 . C12 . 109.5(5) yes
C5 . C10 . H101 . 107.6(8) no
C11 . C10 . H101 . 109.4(10) no
C12 . C10 . H101 . 105.9(9) no
C10 . C11 . H111 . 110.5(10) no
C10 . C11 . H112 . 111.9(10) no
H111 . C11 . H112 . 107.1(12) no
C10 . C11 . H113 . 111.9(10) no
H111 . C11 . H113 . 107.3(12) no
H112 . C11 . H113 . 107.9(12) no
C10 . C12 . H122 . 110.3(9) no
C10 . C12 . H123 . 111.9(9) no
H122 . C12 . H123 . 108.0(11) no
C10 . C12 . H121 . 111.8(8) no
H122 . C12 . H121 . 107.5(12) no
H123 . C12 . H121 . 107.1(12) no
C9 . C13 . C14 . 112.1(6) yes
C9 . C13 . C15 . 113.3(6) yes
C14 . C13 . C15 . 109.3(5) yes
C9 . C13 . H131 . 107.2(8) no
C14 . C13 . H131 . 108.1(11) no
C15 . C13 . H131 . 106.5(10) no
C13 . C14 . H142 . 111.7(10) no
C13 . C14 . H143 . 111.4(9) no
H142 . C14 . H143 . 108.9(12) no
C13 . C14 . H141 . 110.1(10) no
H142 . C14 . H141 . 106.9(12) no
H143 . C14 . H141 . 107.6(12) no
C13 . C15 . H151 . 111.2(9) no
C13 . C15 . H152 . 111.6(9) no
H151 . C15 . H152 . 107.9(11) no
C13 . C15 . H153 . 110.9(9) no
H151 . C15 . H153 . 108.2(12) no
H152 . C15 . H153 . 106.8(12) no
N2 . C16 . C17 . 118.3(5) yes
N2 . C16 . C21 . 118.8(5) yes
C17 . C16 . C21 . 122.8(5) yes
C16 . C17 . C18 . 117.2(5) yes
C16 . C17 . C22 . 122.3(5) yes
C18 . C17 . C22 . 120.5(5) yes
C17 . C18 . C19 . 122.0(6) yes
C17 . C18 . H181 . 119.5(8) no
C19 . C18 . H181 . 118.5(8) no
C18 . C19 . C20 . 119.9(5) yes
C18 . C19 . H191 . 120.4(9) no
C20 . C19 . H191 . 119.7(8) no
C19 . C20 . C21 . 121.6(6) yes
C19 . C20 . H201 . 118.6(8) no
C21 . C20 . H201 . 119.8(9) no
C16 . C21 . C20 . 116.5(6) yes
C16 . C21 . C25 . 122.2(5) yes
C20 . C21 . C25 . 121.3(6) yes
C17 . C22 . C23 . 113.1(5) yes
C17 . C22 . C24 . 112.8(5) yes
C23 . C22 . C24 . 109.4(5) yes
C17 . C22 . H221 . 107.4(9) no
C23 . C22 . H221 . 108.8(9) no
C24 . C22 . H221 . 105.0(11) no
C22 . C23 . H232 . 112.5(10) no
C22 . C23 . H233 . 110.9(8) no
H232 . C23 . H233 . 107.5(11) no
C22 . C23 . H231 . 111.1(9) no
H232 . C23 . H231 . 106.9(12) no
H233 . C23 . H231 . 107.8(12) no
C22 . C24 . H241 . 110.9(9) no
C22 . C24 . H243 . 112.6(9) no
H241 . C24 . H243 . 107.7(11) no
C22 . C24 . H242 . 110.2(9) no
H241 . C24 . H242 . 108.9(12) no
H243 . C24 . H242 . 106.2(12) no
C21 . C25 . C26 . 107.7(6) yes
C21 . C25 . C27 . 111.6(7) yes
C26 . C25 . C27 . 110.6(7) yes
C21 . C25 . H251 . 109.5(10) no
C26 . C25 . H251 . 109.4(13) no
C27 . C25 . H251 . 108.1(10) no
C25 . C26 . H261 . 110.8(11) no
C25 . C26 . H263 . 111.0(10) no
H261 . C26 . H263 . 106.8(12) no
C25 . C26 . H262 . 110.9(12) no
H261 . C26 . H262 . 108.4(13) no
H263 . C26 . H262 . 108.9(13) no
C25 . C27 . H272 . 110.4(10) no
C25 . C27 . H271 . 111.4(10) no
H272 . C27 . H271 . 108.5(11) no
C25 . C27 . H273 . 112.2(9) no
H272 . C27 . H273 . 107.1(12) no
H271 . C27 . H273 . 107.0(12) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 . H221 . C1 . 129.6(12) 1.083 2.574 3.368(10) yes


# start Validation Reply Form
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: This is Laue neutron data and the value is unremarkable
;
_vrf_PLAT088_I                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       1.90 Note  
RESPONSE: A stable chemically restrained refinement has been
 possible with all atoms including H anisotropic
the resolution of the hydride is clear
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT026_BeHBrR              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 28% Check
RESPONSE: This is Laue neutron data and the value is unexceptional
Half of the atoms have a negative scattering length and many 
Of the fourier summations result in small totals which so not exceed
background significantly.  The Laue method with image plates and the
low intensity inherent in neutron diffraction combine to give this 
outcome 
;
# 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 
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#######################################################################

data_Cj1483
_database_code_depnum_ccdc_archive 'CCDC 2079973'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 Be I2 P2'
_chemical_formula_weight         799.36

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'
I I -0.4742 1.8119 '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'

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

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

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

_cell_length_a                   10.4186(2)
_cell_length_b                   10.7922(2)
_cell_length_c                   15.6804(3)
_cell_angle_alpha                78.741(2)
_cell_angle_beta                 83.467(2)
_cell_angle_gamma                70.283(2)
_cell_volume                     1625.59(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    13089
_cell_measurement_theta_min      3.4380
_cell_measurement_theta_max      31.3200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.058
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23962
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.222
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6024
_reflns_number_gt                5073
_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       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+10.6132P] 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         6024
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.46341(4) 0.39707(4) 0.27115(3) 0.02791(14) Uani 1 1 d . . . . .
P1 P 0.10343(13) 0.71037(13) 0.20076(8) 0.0103(3) Uani 1 1 d . . . . .
C1 C 0.2349(5) 0.7392(5) 0.2400(3) 0.0132(11) Uani 1 1 d . . . . .
Be1 Be 0.4007(8) 0.6291(8) 0.2362(5) 0.0219(16) Uani 1 1 d . . . . .
I2 I 0.58232(4) 0.70279(4) 0.18496(3) 0.03241(15) Uani 1 1 d . . . . .
P2 P 0.21620(13) 0.88391(13) 0.27571(9) 0.0114(3) Uani 1 1 d . . . . .
C2 C 0.1460(5) 0.6619(5) 0.0932(3) 0.0117(10) Uani 1 1 d . . . . .
C3 C 0.0409(6) 0.6673(5) 0.0417(4) 0.0165(11) Uani 1 1 d . . . . .
H3 H -0.051637 0.695998 0.063018 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0726(6) 0.6306(6) -0.0398(4) 0.0224(13) Uani 1 1 d . . . . .
H4 H 0.001524 0.633160 -0.073779 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2066(6) 0.5904(6) -0.0726(4) 0.0212(12) Uani 1 1 d . . . . .
H5 H 0.227535 0.566075 -0.128866 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3105(6) 0.5859(6) -0.0221(4) 0.0208(12) Uani 1 1 d . . . . .
H6 H 0.402779 0.557482 -0.043932 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2803(6) 0.6223(5) 0.0591(4) 0.0166(11) Uani 1 1 d . . . . .
H7 H 0.351894 0.620459 0.092312 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0506(5) 0.5778(5) 0.2702(3) 0.0134(11) Uani 1 1 d . . . . .
C9 C -0.0480(6) 0.5325(6) 0.2448(4) 0.0225(13) Uani 1 1 d . . . . .
H9 H -0.084646 0.567486 0.189006 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0921(7) 0.4373(6) 0.3002(4) 0.0284(14) Uani 1 1 d . . . . .
H10 H -0.160558 0.408715 0.282904 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0379(7) 0.3835(6) 0.3802(4) 0.0263(13) Uani 1 1 d . . . . .
H11 H -0.067075 0.316386 0.417494 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0597(7) 0.4276(6) 0.4062(4) 0.0291(14) Uani 1 1 d . . . . .
H12 H 0.097267 0.391049 0.461635 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1025(6) 0.5254(6) 0.3511(4) 0.0200(12) Uani 1 1 d . . . . .
H13 H 0.168277 0.556344 0.369503 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0501(5) 0.8523(5) 0.1830(3) 0.0106(10) Uani 1 1 d . . . . .
C15 C -0.0476(5) 0.9569(5) 0.1156(4) 0.0153(11) Uani 1 1 d . . . . .
H15 H 0.034704 0.952739 0.081469 0.018 Uiso 1 1 calc R U . . .
C16 C -0.1628(6) 1.0667(6) 0.0976(4) 0.0195(12) Uani 1 1 d . . . . .
H16 H -0.159494 1.136712 0.051017 0.023 Uiso 1 1 calc R U . . .
C17 C -0.2829(6) 1.0747(6) 0.1474(4) 0.0194(12) Uani 1 1 d . . . . .
H17 H -0.362072 1.150207 0.135184 0.023 Uiso 1 1 calc R U . . .
C18 C -0.2872(5) 0.9723(6) 0.2152(4) 0.0199(12) Uani 1 1 d . . . . .
H18 H -0.369569 0.978013 0.249501 0.024 Uiso 1 1 calc R U . . .
C19 C -0.1717(5) 0.8608(5) 0.2336(4) 0.0150(11) Uani 1 1 d . . . . .
H19 H -0.175481 0.790867 0.280141 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3448(5) 0.8451(5) 0.3559(4) 0.0159(11) Uani 1 1 d . . . . .
C21 C 0.3728(6) 0.7246(6) 0.4143(4) 0.0239(13) Uani 1 1 d . . . . .
H21 H 0.324742 0.664701 0.411805 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4702(7) 0.6913(7) 0.4760(4) 0.0307(15) Uani 1 1 d . . . . .
H22 H 0.486435 0.610487 0.516534 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5433(6) 0.7765(7) 0.4780(4) 0.0294(15) Uani 1 1 d . . . . .
H23 H 0.612333 0.752506 0.518512 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5160(6) 0.8958(7) 0.4214(4) 0.0258(14) Uani 1 1 d . . . . .
H24 H 0.565415 0.954575 0.423823 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4167(6) 0.9316(6) 0.3605(4) 0.0207(12) Uani 1 1 d . . . . .
H25 H 0.397940 1.014751 0.322151 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2420(5) 1.0201(5) 0.1945(4) 0.0140(11) Uani 1 1 d . . . . .
C27 C 0.2244(6) 1.1459(6) 0.2136(4) 0.0197(12) Uani 1 1 d . . . . .
H27 H 0.191602 1.164956 0.270224 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2542(6) 1.2435(6) 0.1508(4) 0.0254(13) Uani 1 1 d . . . . .
H28 H 0.242593 1.328720 0.164432 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3009(6) 1.2161(6) 0.0679(4) 0.0263(13) Uani 1 1 d . . . . .
H29 H 0.323289 1.282244 0.025189 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3153(6) 1.0933(6) 0.0470(4) 0.0227(13) Uani 1 1 d . . . . .
H30 H 0.343909 1.076445 -0.010559 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2878(6) 0.9942(6) 0.1106(4) 0.0184(11) Uani 1 1 d . . . . .
H31 H 0.300173 0.908966 0.096680 0.022 Uiso 1 1 calc R U . . .
C32 C 0.0533(5) 0.9539(5) 0.3332(4) 0.0146(11) Uani 1 1 d . . . . .
C33 C -0.0426(5) 1.0761(5) 0.3014(4) 0.0149(11) Uani 1 1 d . . . . .
H33 H -0.023311 1.127773 0.248202 0.018 Uiso 1 1 calc R U . . .
C34 C -0.1670(6) 1.1218(6) 0.3479(4) 0.0201(12) Uani 1 1 d . . . . .
H34 H -0.232090 1.204900 0.326236 0.024 Uiso 1 1 calc R U . . .
C35 C -0.1963(6) 1.0476(6) 0.4252(4) 0.0214(13) Uani 1 1 d . . . . .
H35 H -0.280667 1.079941 0.456911 0.026 Uiso 1 1 calc R U . . .
C36 C -0.1019(6) 0.9253(6) 0.4565(4) 0.0228(13) Uani 1 1 d . . . . .
H36 H -0.121954 0.873417 0.509394 0.027 Uiso 1 1 calc R U . . .
C37 C 0.0213(6) 0.8794(6) 0.4105(4) 0.0193(12) Uani 1 1 d . . . . .
H37 H 0.085157 0.795520 0.432062 0.023 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 2.332(8) . ?
P1 C1 1.705(5) . ?
P1 C14 1.807(5) . ?
P1 C8 1.822(5) . ?
P1 C2 1.825(5) . ?
C1 P2 1.703(5) . ?
C1 Be1 1.737(9) . ?
Be1 I2 2.297(8) . ?
P2 C26 1.819(5) . ?
P2 C32 1.821(5) . ?
P2 C20 1.831(5) . ?
C2 C7 1.394(8) . ?
C2 C3 1.413(7) . ?
C3 C4 1.383(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.375(8) . ?
C8 C9 1.401(8) . ?
C9 C10 1.379(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 C19 1.401(7) . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.395(8) . ?
C20 C21 1.398(8) . ?
C21 C22 1.392(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.395(8) . ?
C26 C31 1.396(8) . ?
C27 C28 1.386(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.391(8) . ?
C32 C33 1.398(8) . ?
C33 C34 1.396(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C14 115.7(2) . . ?
C1 P1 C8 113.2(3) . . ?
C14 P1 C8 105.9(2) . . ?
C1 P1 C2 112.4(2) . . ?
C14 P1 C2 102.5(2) . . ?
C8 P1 C2 106.2(2) . . ?
P2 C1 P1 122.5(3) . . ?
P2 C1 Be1 115.5(4) . . ?
P1 C1 Be1 121.7(4) . . ?
C1 Be1 I2 121.4(4) . . ?
C1 Be1 I1 125.5(5) . . ?
I2 Be1 I1 112.9(3) . . ?
C1 P2 C26 116.7(3) . . ?
C1 P2 C32 114.8(3) . . ?
C26 P2 C32 106.2(2) . . ?
C1 P2 C20 107.1(2) . . ?
C26 P2 C20 106.0(3) . . ?
C32 P2 C20 105.1(2) . . ?
C7 C2 C3 118.5(5) . . ?
C7 C2 P1 121.6(4) . . ?
C3 C2 P1 119.8(4) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C13 C8 C9 118.8(5) . . ?
C13 C8 P1 119.9(4) . . ?
C9 C8 P1 121.2(4) . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.8(6) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 118.8(5) . . ?
C15 C14 P1 118.5(4) . . ?
C19 C14 P1 122.7(4) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 119.7(5) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C25 C20 C21 118.7(5) . . ?
C25 C20 P2 122.2(4) . . ?
C21 C20 P2 119.1(4) . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 119.0(5) . . ?
C27 C26 P2 123.0(4) . . ?
C31 C26 P2 117.9(4) . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C37 C32 C33 118.8(5) . . ?
C37 C32 P2 118.2(4) . . ?
C33 C32 P2 123.0(4) . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C32 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 C1 P2 9.5(5) . . . . ?
C8 P1 C1 P2 -113.0(4) . . . . ?
C2 P1 C1 P2 126.7(3) . . . . ?
C14 P1 C1 Be1 -164.1(4) . . . . ?
C8 P1 C1 Be1 73.4(5) . . . . ?
C2 P1 C1 Be1 -46.9(5) . . . . ?
P2 C1 Be1 I2 -42.4(6) . . . . ?
P1 C1 Be1 I2 131.7(4) . . . . ?
P2 C1 Be1 I1 142.2(4) . . . . ?
P1 C1 Be1 I1 -43.7(7) . . . . ?
P1 C1 P2 C26 -88.0(4) . . . . ?
Be1 C1 P2 C26 86.0(5) . . . . ?
P1 C1 P2 C32 37.1(5) . . . . ?
Be1 C1 P2 C32 -148.9(4) . . . . ?
P1 C1 P2 C20 153.4(3) . . . . ?
Be1 C1 P2 C20 -32.6(5) . . . . ?
C1 P1 C2 C7 14.6(5) . . . . ?
C14 P1 C2 C7 139.4(4) . . . . ?
C8 P1 C2 C7 -109.7(5) . . . . ?
C1 P1 C2 C3 -163.9(4) . . . . ?
C14 P1 C2 C3 -39.1(5) . . . . ?
C8 P1 C2 C3 71.8(5) . . . . ?
C7 C2 C3 C4 1.5(8) . . . . ?
P1 C2 C3 C4 180.0(4) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C5 C6 C7 -0.6(9) . . . . ?
C5 C6 C7 C2 1.2(9) . . . . ?
C3 C2 C7 C6 -1.6(8) . . . . ?
P1 C2 C7 C6 179.9(4) . . . . ?
C1 P1 C8 C13 8.9(5) . . . . ?
C14 P1 C8 C13 -118.8(5) . . . . ?
C2 P1 C8 C13 132.7(5) . . . . ?
C1 P1 C8 C9 -174.5(4) . . . . ?
C14 P1 C8 C9 57.8(5) . . . . ?
C2 P1 C8 C9 -50.7(5) . . . . ?
C13 C8 C9 C10 0.2(9) . . . . ?
P1 C8 C9 C10 -176.4(5) . . . . ?
C8 C9 C10 C11 -1.5(10) . . . . ?
C9 C10 C11 C12 1.5(10) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
C9 C8 C13 C12 1.0(9) . . . . ?
P1 C8 C13 C12 177.7(5) . . . . ?
C11 C12 C13 C8 -1.0(10) . . . . ?
C1 P1 C14 C15 69.4(5) . . . . ?
C8 P1 C14 C15 -164.3(4) . . . . ?
C2 P1 C14 C15 -53.2(4) . . . . ?
C1 P1 C14 C19 -111.2(5) . . . . ?
C8 P1 C14 C19 15.0(5) . . . . ?
C2 P1 C14 C19 126.1(4) . . . . ?
C19 C14 C15 C16 -0.9(8) . . . . ?
P1 C14 C15 C16 178.5(4) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C14 0.0(8) . . . . ?
C15 C14 C19 C18 0.5(8) . . . . ?
P1 C14 C19 C18 -178.8(4) . . . . ?
C1 P2 C20 C25 140.5(5) . . . . ?
C26 P2 C20 C25 15.2(5) . . . . ?
C32 P2 C20 C25 -97.0(5) . . . . ?
C1 P2 C20 C21 -39.2(5) . . . . ?
C26 P2 C20 C21 -164.5(4) . . . . ?
C32 P2 C20 C21 83.3(5) . . . . ?
C25 C20 C21 C22 0.1(9) . . . . ?
P2 C20 C21 C22 179.8(5) . . . . ?
C20 C21 C22 C23 -2.0(10) . . . . ?
C21 C22 C23 C24 2.5(10) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C24 C25 C20 -0.7(9) . . . . ?
C21 C20 C25 C24 1.2(8) . . . . ?
P2 C20 C25 C24 -178.4(4) . . . . ?
C1 P2 C26 C27 177.2(4) . . . . ?
C32 P2 C26 C27 47.8(5) . . . . ?
C20 P2 C26 C27 -63.7(5) . . . . ?
C1 P2 C26 C31 -5.9(5) . . . . ?
C32 P2 C26 C31 -135.3(4) . . . . ?
C20 P2 C26 C31 113.2(4) . . . . ?
C31 C26 C27 C28 -1.2(8) . . . . ?
P2 C26 C27 C28 175.6(4) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C28 C29 C30 C31 -2.5(9) . . . . ?
C29 C30 C31 C26 1.8(9) . . . . ?
C27 C26 C31 C30 0.0(8) . . . . ?
P2 C26 C31 C30 -177.0(4) . . . . ?
C1 P2 C32 C37 62.7(5) . . . . ?
C26 P2 C32 C37 -166.8(4) . . . . ?
C20 P2 C32 C37 -54.7(5) . . . . ?
C1 P2 C32 C33 -114.7(5) . . . . ?
C26 P2 C32 C33 15.8(5) . . . . ?
C20 P2 C32 C33 127.9(5) . . . . ?
C37 C32 C33 C34 1.0(8) . . . . ?
P2 C32 C33 C34 178.3(4) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
C34 C35 C36 C37 0.6(9) . . . . ?
C35 C36 C37 C32 0.4(9) . . . . ?
C33 C32 C37 C36 -1.2(8) . . . . ?
P2 C32 C37 C36 -178.6(4) . . . . ?

_refine_diff_density_max         3.170
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.154



####################################################################### 
# 
# 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_Cj1481
_database_code_depnum_ccdc_archive 'CCDC 2079980'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H74 Be2 Br2 N4'
_chemical_formula_weight         957.01

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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.360(3)
_cell_length_b                   14.990(3)
_cell_length_c                   14.390(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.21(3)
_cell_angle_gamma                90
_cell_volume                     2572.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41884
_cell_measurement_theta_min      2.935
_cell_measurement_theta_max      25.498

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.613
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   XDS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41884
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4781
_reflns_number_gt                4452
_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       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_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)+(0.0362P)²+3.0044P] 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         4781
_refine_ls_number_parameters     292
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.59162(2) 0.35685(2) 0.63068(2) 0.02088(10) Uani 1 1 d . . . . .
N1 N 0.34146(16) 0.33069(12) 0.37087(13) 0.0137(4) Uani 1 1 d . . . . .
C1 C 0.4471(2) 0.36401(14) 0.40115(16) 0.0148(5) Uani 1 1 d . . . . .
Be1 Be 0.5069(3) 0.4303(2) 0.5042(2) 0.0171(6) Uani 1 1 d D . . . .
H1 H 0.4280(19) 0.4987(14) 0.520(2) 0.029(8) Uiso 1 1 d D . . . .
N2 N 0.49531(17) 0.34158(12) 0.32925(13) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.3234(2) 0.28958(15) 0.28171(16) 0.0188(5) Uani 1 1 d . . . . .
H2 H 0.256204 0.261865 0.246077 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4196(2) 0.29670(15) 0.25581(16) 0.0193(5) Uani 1 1 d . . . . .
H3 H 0.433449 0.275042 0.197942 0.023 Uiso 1 1 calc R U . . .
C4 C 0.26391(19) 0.32453(15) 0.43102(15) 0.0157(4) Uani 1 1 d . . . . .
C5 C 0.2645(2) 0.24605(16) 0.48303(17) 0.0211(5) Uani 1 1 d . . . . .
C6 C 0.1904(2) 0.24049(18) 0.54153(19) 0.0289(6) Uani 1 1 d . . . . .
H6 H 0.189396 0.188294 0.578753 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1188(3) 0.3100(2) 0.5457(2) 0.0331(6) Uani 1 1 d . . . . .
H7 H 0.069034 0.305343 0.585770 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1190(2) 0.38658(18) 0.49173(19) 0.0268(5) Uani 1 1 d . . . . .
H8 H 0.068638 0.433646 0.495051 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1912(2) 0.39587(15) 0.43292(16) 0.0184(5) Uani 1 1 d . . . . .
C10 C 0.3386(2) 0.16708(17) 0.47636(19) 0.0256(6) Uani 1 1 d . . . . .
H10 H 0.389314 0.185389 0.435806 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4123(3) 0.13907(18) 0.5748(2) 0.0334(7) Uani 1 1 d . . . . .
H11A H 0.455504 0.190558 0.606426 0.050 Uiso 1 1 calc R U . . .
H11B H 0.463777 0.091834 0.566518 0.050 Uiso 1 1 calc R U . . .
H11C H 0.364825 0.116841 0.614671 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2680(3) 0.08827(19) 0.4263(2) 0.0360(7) Uani 1 1 d . . . . .
H12A H 0.217466 0.068836 0.464685 0.054 Uiso 1 1 calc R U . . .
H12B H 0.317517 0.038871 0.420019 0.054 Uiso 1 1 calc R U . . .
H12C H 0.223792 0.106683 0.362254 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1880(2) 0.47768(15) 0.37025(17) 0.0199(5) Uani 1 1 d . . . . .
H13 H 0.265985 0.488573 0.365027 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1494(3) 0.56184(17) 0.4119(2) 0.0325(6) Uani 1 1 d . . . . .
H14A H 0.069944 0.556113 0.410366 0.049 Uiso 1 1 calc R U . . .
H14B H 0.159590 0.613610 0.373469 0.049 Uiso 1 1 calc R U . . .
H14C H 0.193796 0.569859 0.478577 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1142(2) 0.46048(18) 0.26872(18) 0.0299(6) Uani 1 1 d . . . . .
H15A H 0.140733 0.407068 0.242189 0.045 Uiso 1 1 calc R U . . .
H15B H 0.117959 0.511888 0.227620 0.045 Uiso 1 1 calc R U . . .
H15C H 0.036451 0.451450 0.271226 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6132(2) 0.34810(15) 0.33351(16) 0.0162(5) Uani 1 1 d . . . . .
C17 C 0.6839(2) 0.27839(15) 0.37890(15) 0.0166(5) Uani 1 1 d . . . . .
C18 C 0.7947(2) 0.28037(16) 0.37432(17) 0.0217(5) Uani 1 1 d . . . . .
H18 H 0.844122 0.233919 0.403793 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8344(2) 0.34873(17) 0.32763(19) 0.0257(6) Uani 1 1 d . . . . .
H19 H 0.909967 0.348137 0.323767 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7640(2) 0.41785(17) 0.28663(18) 0.0239(5) Uani 1 1 d . . . . .
H20 H 0.792813 0.465284 0.256458 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6519(2) 0.41990(16) 0.28834(16) 0.0191(5) Uani 1 1 d . . . . .
C22 C 0.6416(2) 0.20304(15) 0.43042(17) 0.0199(5) Uani 1 1 d . . . . .
H22 H 0.575260 0.225908 0.450640 0.024 Uiso 1 1 calc R U . . .
C23 C 0.7292(2) 0.17311(18) 0.52143(19) 0.0291(6) Uani 1 1 d . . . . .
H23A H 0.789415 0.140724 0.503297 0.044 Uiso 1 1 calc R U . . .
H23B H 0.693728 0.133933 0.559378 0.044 Uiso 1 1 calc R U . . .
H23C H 0.760385 0.225533 0.559877 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6024(3) 0.12326(17) 0.3638(2) 0.0314(6) Uani 1 1 d . . . . .
H24A H 0.546249 0.143067 0.305895 0.047 Uiso 1 1 calc R U . . .
H24B H 0.569220 0.078288 0.397395 0.047 Uiso 1 1 calc R U . . .
H24C H 0.666563 0.097334 0.345402 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5759(2) 0.49580(16) 0.24100(18) 0.0245(5) Uani 1 1 d . . . . .
H25 H 0.505738 0.493143 0.263097 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5441(3) 0.4853(2) 0.1313(2) 0.0420(8) Uani 1 1 d . . . . .
H26A H 0.612237 0.484305 0.108655 0.063 Uiso 1 1 calc R U . . .
H26B H 0.496804 0.535591 0.101611 0.063 Uiso 1 1 calc R U . . .
H26C H 0.502778 0.429413 0.113444 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6318(3) 0.58664(18) 0.2703(2) 0.0367(7) Uani 1 1 d . . . . .
H27A H 0.653398 0.591712 0.340632 0.055 Uiso 1 1 calc R U . . .
H27B H 0.579010 0.634418 0.242711 0.055 Uiso 1 1 calc R U . . .
H27C H 0.698702 0.591779 0.246158 0.055 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
Br1 Be1 2.150(3) . ?
N1 C1 1.359(3) . ?
N1 C2 1.388(3) . ?
N1 C4 1.453(3) . ?
C1 N2 1.364(3) . ?
C1 Be1 1.776(4) . ?
Be1 H1 1.474(8) . ?
N2 C3 1.388(3) . ?
N2 C16 1.446(3) . ?
C2 C3 1.340(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.400(4) . ?
C5 C10 1.515(3) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.517(3) . ?
C10 C11 1.528(4) . ?
C10 C12 1.532(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(3) . ?
C13 C15 1.528(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.404(3) . ?
C16 C17 1.408(3) . ?
C17 C18 1.388(4) . ?
C17 C22 1.517(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(3) . ?
C22 C24 1.530(3) . ?
C22 C23 1.531(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(4) . ?
C25 C27 1.535(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C1 N1 C2 111.55(18) . . ?
C1 N1 C4 124.13(18) . . ?
C2 N1 C4 123.47(19) . . ?
N1 C1 N2 103.90(19) . . ?
N1 C1 Be1 128.9(2) . . ?
N2 C1 Be1 127.0(2) . . ?
C1 Be1 Br1 115.09(16) . . ?
C1 Be1 H1 111.8(11) . . ?
Br1 Be1 H1 114.9(11) . . ?
C1 N2 C3 110.9(2) . . ?
C1 N2 C16 125.92(19) . . ?
C3 N2 C16 122.38(19) . . ?
C3 C2 N1 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.3(2) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 123.1(2) . . ?
C5 C4 N1 117.5(2) . . ?
C9 C4 N1 119.32(19) . . ?
C4 C5 C6 117.5(2) . . ?
C4 C5 C10 122.9(2) . . ?
C6 C5 C10 119.6(2) . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C13 121.5(2) . . ?
C4 C9 C13 121.5(2) . . ?
C5 C10 C11 112.3(2) . . ?
C5 C10 C12 110.6(2) . . ?
C11 C10 C12 110.6(2) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.4(2) . . ?
C9 C13 C15 110.4(2) . . ?
C14 C13 C15 110.2(2) . . ?
C9 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.6(2) . . ?
C21 C16 N2 119.6(2) . . ?
C17 C16 N2 117.7(2) . . ?
C18 C17 C16 117.5(2) . . ?
C18 C17 C22 120.6(2) . . ?
C16 C17 C22 121.8(2) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.8(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C25 120.7(2) . . ?
C16 C21 C25 122.4(2) . . ?
C17 C22 C24 111.6(2) . . ?
C17 C22 C23 112.3(2) . . ?
C24 C22 C23 110.1(2) . . ?
C17 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.3(2) . . ?
C21 C25 C27 111.2(2) . . ?
C26 C25 C27 110.4(2) . . ?
C21 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_Cj1479
_database_code_depnum_ccdc_archive 'CCDC 2079981'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H36 Be I2 N2'
_chemical_formula_weight         651.39

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.4103(4)
_cell_length_b                   17.6415(6)
_cell_length_c                   15.9511(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.948(3)
_cell_angle_gamma                90
_cell_volume                     2885.43(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8259
_cell_measurement_theta_min      3.1570
_cell_measurement_theta_max      28.9440

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    2.195
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23395
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5355
_reflns_number_gt                4322
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.8843P] 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         5355
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.64387(3) 0.28132(2) 0.84782(2) 0.03170(8) Uani 1 1 d . . . . .
I2 I 0.96706(2) 0.23105(2) 0.75980(2) 0.03309(8) Uani 1 1 d . . . . .
N1 N 0.5890(3) 0.21151(15) 0.58316(15) 0.0196(6) Uani 1 1 d . . . . .
N2 N 0.6276(3) 0.33114(15) 0.58834(14) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.6559(3) 0.26618(18) 0.63234(18) 0.0177(7) Uani 1 1 d . . . . .
C2 C 0.5183(4) 0.2427(2) 0.50956(19) 0.0262(8) Uani 1 1 d . . . . .
H2 H 0.463713 0.216137 0.465276 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5419(4) 0.3172(2) 0.51295(19) 0.0270(8) Uani 1 1 d . . . . .
H3 H 0.506614 0.353834 0.471612 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5961(3) 0.13141(18) 0.60098(18) 0.0219(7) Uani 1 1 d . . . . .
C5 C 0.5012(3) 0.09937(19) 0.64218(18) 0.0227(7) Uani 1 1 d . . . . .
C6 C 0.5097(4) 0.0218(2) 0.6568(2) 0.0306(8) Uani 1 1 d . . . . .
H6 H 0.447843 -0.002101 0.685385 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6063(4) -0.0212(2) 0.6308(2) 0.0363(9) Uani 1 1 d . . . . .
H7 H 0.609889 -0.074165 0.641410 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6980(4) 0.0123(2) 0.5892(2) 0.0347(9) Uani 1 1 d . . . . .
H8 H 0.763858 -0.018083 0.571636 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6949(3) 0.0895(2) 0.5729(2) 0.0261(8) Uani 1 1 d . . . . .
C10 C 0.3917(3) 0.1462(2) 0.66744(19) 0.0272(8) Uani 1 1 d . . . . .
H10 H 0.420114 0.200445 0.670530 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2689(4) 0.1403(3) 0.6001(2) 0.0417(10) Uani 1 1 d . . . . .
H11A H 0.288258 0.157018 0.545033 0.062 Uiso 1 1 calc R U . . .
H11B H 0.200522 0.172586 0.616309 0.062 Uiso 1 1 calc R U . . .
H11C H 0.238863 0.087592 0.595694 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3603(4) 0.1243(3) 0.7545(2) 0.0390(10) Uani 1 1 d . . . . .
H12A H 0.330231 0.071607 0.752858 0.058 Uiso 1 1 calc R U . . .
H12B H 0.291789 0.157654 0.768486 0.058 Uiso 1 1 calc R U . . .
H12C H 0.438888 0.129618 0.797830 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7923(4) 0.1269(2) 0.5243(2) 0.0332(9) Uani 1 1 d . . . . .
H13 H 0.797780 0.181829 0.540043 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7454(4) 0.1215(3) 0.4285(2) 0.0502(12) Uani 1 1 d . . . . .
H14A H 0.733808 0.068144 0.411932 0.075 Uiso 1 1 calc R U . . .
H14B H 0.810261 0.144708 0.398645 0.075 Uiso 1 1 calc R U . . .
H14C H 0.662162 0.148275 0.413357 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9282(4) 0.0937(3) 0.5466(3) 0.0544(12) Uani 1 1 d . . . . .
H15A H 0.959292 0.098651 0.607939 0.082 Uiso 1 1 calc R U . . .
H15B H 0.987224 0.120902 0.515497 0.082 Uiso 1 1 calc R U . . .
H15C H 0.925853 0.039944 0.530767 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6825(3) 0.40461(18) 0.61353(18) 0.0222(7) Uani 1 1 d . . . . .
C17 C 0.8084(4) 0.4207(2) 0.59880(19) 0.0270(8) Uani 1 1 d . . . . .
C18 C 0.8541(4) 0.4937(2) 0.6183(2) 0.0362(9) Uani 1 1 d . . . . .
H18 H 0.939012 0.507141 0.609261 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7789(4) 0.5473(2) 0.6507(2) 0.0421(10) Uani 1 1 d . . . . .
H19 H 0.811856 0.597036 0.662553 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6570(4) 0.5289(2) 0.6657(2) 0.0349(9) Uani 1 1 d . . . . .
H20 H 0.607365 0.566117 0.689080 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6042(4) 0.45709(19) 0.64757(18) 0.0253(8) Uani 1 1 d . . . . .
C22 C 0.8907(4) 0.3621(2) 0.5623(2) 0.0316(8) Uani 1 1 d . . . . .
H22 H 0.872117 0.311688 0.586195 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8522(4) 0.3572(2) 0.4645(2) 0.0448(11) Uani 1 1 d . . . . .
H23A H 0.759440 0.344480 0.449476 0.067 Uiso 1 1 calc R U . . .
H23B H 0.904266 0.317763 0.442887 0.067 Uiso 1 1 calc R U . . .
H23C H 0.868515 0.406064 0.439185 0.067 Uiso 1 1 calc R U . . .
C24 C 1.0369(4) 0.3759(3) 0.5856(3) 0.0530(12) Uani 1 1 d . . . . .
H24A H 1.059809 0.422115 0.557523 0.079 Uiso 1 1 calc R U . . .
H24B H 1.083932 0.332691 0.566857 0.079 Uiso 1 1 calc R U . . .
H24C H 1.060962 0.381638 0.647436 0.079 Uiso 1 1 calc R U . . .
C25 C 0.4682(4) 0.4389(2) 0.6621(2) 0.0318(9) Uani 1 1 d . . . . .
H25 H 0.456666 0.382655 0.658957 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3678(4) 0.4745(3) 0.5921(3) 0.0510(12) Uani 1 1 d . . . . .
H26A H 0.374888 0.529862 0.595627 0.076 Uiso 1 1 calc R U . . .
H26B H 0.280006 0.459044 0.599463 0.076 Uiso 1 1 calc R U . . .
H26C H 0.384056 0.457506 0.536435 0.076 Uiso 1 1 calc R U . . .
C27 C 0.4441(5) 0.4655(3) 0.7499(2) 0.0510(12) Uani 1 1 d . . . . .
H27A H 0.511247 0.444213 0.794318 0.076 Uiso 1 1 calc R U . . .
H27B H 0.357945 0.448192 0.758735 0.076 Uiso 1 1 calc R U . . .
H27C H 0.447671 0.520950 0.752617 0.076 Uiso 1 1 calc R U . . .
Be1 Be 0.7495(5) 0.2585(2) 0.7359(3) 0.0233(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
I1 Be1 2.289(4) . ?
I2 Be1 2.283(5) . ?
N1 C1 1.357(4) . ?
N1 C2 1.387(4) . ?
N1 C4 1.441(4) . ?
N2 C1 1.349(4) . ?
N2 C3 1.390(4) . ?
N2 C16 1.445(4) . ?
C1 Be1 1.772(5) . ?
C2 C3 1.338(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 C9 1.402(5) . ?
C5 C6 1.388(5) . ?
C5 C10 1.518(5) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.529(5) . ?
C10 C11 1.525(5) . ?
C10 C12 1.530(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.516(6) . ?
C13 C14 1.525(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(5) . ?
C16 C21 1.403(5) . ?
C17 C18 1.390(5) . ?
C17 C22 1.521(5) . ?
C18 C19 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C25 1.508(5) . ?
C22 C24 1.522(5) . ?
C22 C23 1.545(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(5) . ?
C25 C27 1.538(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 125.4(3) . . ?
C2 N1 C4 123.9(3) . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C16 125.2(2) . . ?
C3 N2 C16 124.2(3) . . ?
N2 C1 N1 105.0(3) . . ?
N2 C1 Be1 125.8(3) . . ?
N1 C1 Be1 129.0(3) . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 123.7(3) . . ?
C5 C4 N1 118.3(3) . . ?
C9 C4 N1 118.0(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C10 121.4(3) . . ?
C4 C5 C10 122.0(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C13 121.6(3) . . ?
C4 C9 C13 121.4(3) . . ?
C5 C10 C11 110.7(3) . . ?
C5 C10 C12 113.0(3) . . ?
C11 C10 C12 109.7(3) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 109.6(3) . . ?
C15 C13 C9 112.8(3) . . ?
C14 C13 C9 110.8(3) . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C9 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.6(3) . . ?
C17 C16 N2 118.2(3) . . ?
C21 C16 N2 118.1(3) . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 C22 121.4(3) . . ?
C16 C17 C22 122.1(3) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 116.5(3) . . ?
C20 C21 C25 120.6(3) . . ?
C16 C21 C25 122.9(3) . . ?
C17 C22 C24 113.9(3) . . ?
C17 C22 C23 111.1(3) . . ?
C24 C22 C23 109.2(3) . . ?
C17 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.0(3) . . ?
C21 C25 C27 112.4(3) . . ?
C26 C25 C27 110.0(3) . . ?
C21 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 Be1 I2 122.8(2) . . ?
C1 Be1 I1 116.9(3) . . ?
I2 Be1 I1 120.22(18) . . ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_Cj1486
_database_code_depnum_ccdc_archive 'CCDC 2079979'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H44 Be N2'
_chemical_formula_weight         525.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   12.2007(4)
_cell_length_b                   14.1881(4)
_cell_length_c                   17.9562(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3108.30(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9690
_cell_measurement_theta_min      3.5220
_cell_measurement_theta_max      30.9680

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19406
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.511
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5749
_reflns_number_gt                5253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.985

_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       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+0.5529P] 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_abs_structure_details 
;
 Flack x determined using 2095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5749
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.41830(14) 0.57518(11) 0.71150(9) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.32895(17) 0.63108(13) 0.71902(10) 0.0191(4) Uani 1 1 d . . . . .
Be1 Be 0.2901(3) 0.7182(2) 0.65602(15) 0.0269(6) Uani 1 1 d . . . . .
N2 N 0.29425(14) 0.61473(11) 0.78964(9) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.43901(18) 0.52503(14) 0.77584(11) 0.0231(4) Uani 1 1 d . . . . .
H2 H 0.496956 0.481477 0.783862 0.028 Uiso 1 1 calc R U . . .
C3 C 0.36114(18) 0.54992(14) 0.82485(11) 0.0231(4) Uani 1 1 d . . . . .
H3 H 0.353445 0.527289 0.874368 0.028 Uiso 1 1 calc R U . . .
C4 C 0.47389(17) 0.56292(14) 0.64118(11) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.56669(18) 0.61686(14) 0.62608(12) 0.0247(5) Uani 1 1 d . . . . .
C6 C 0.6136(2) 0.60642(15) 0.55569(13) 0.0311(5) Uani 1 1 d . . . . .
H6 H 0.676688 0.642219 0.542982 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5696(2) 0.54481(17) 0.50427(12) 0.0340(6) Uani 1 1 d . . . . .
H7 H 0.602290 0.539300 0.456445 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4791(2) 0.49133(18) 0.52140(13) 0.0337(5) Uani 1 1 d . . . . .
H8 H 0.450458 0.448770 0.485492 0.040 Uiso 1 1 calc R U . . .
C9 C 0.42908(19) 0.49885(17) 0.59072(12) 0.0287(5) Uani 1 1 d . . . . .
C10 C 0.6166(2) 0.68422(15) 0.68224(14) 0.0294(5) Uani 1 1 d . . . . .
H10 H 0.575486 0.677074 0.730101 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7361(2) 0.6610(2) 0.69728(18) 0.0483(7) Uani 1 1 d . . . . .
H11A H 0.742026 0.595764 0.714834 0.072 Uiso 1 1 calc R U . . .
H11B H 0.764831 0.703742 0.735419 0.072 Uiso 1 1 calc R U . . .
H11C H 0.778457 0.668389 0.651294 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6049(3) 0.78578(18) 0.6570(2) 0.0617(9) Uani 1 1 d . . . . .
H12A H 0.644343 0.794619 0.609937 0.093 Uiso 1 1 calc R U . . .
H12B H 0.635765 0.827756 0.694929 0.093 Uiso 1 1 calc R U . . .
H12C H 0.527202 0.800566 0.649760 0.093 Uiso 1 1 calc R U . . .
C13 C 0.3306(2) 0.4373(2) 0.60945(15) 0.0443(7) Uani 1 1 d . . . . .
H13 H 0.301364 0.458114 0.658790 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3615(3) 0.3333(2) 0.61586(19) 0.0578(8) Uani 1 1 d . . . . .
H14A H 0.386037 0.310086 0.567231 0.087 Uiso 1 1 calc R U . . .
H14B H 0.297582 0.297045 0.632229 0.087 Uiso 1 1 calc R U . . .
H14C H 0.420850 0.326135 0.652218 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2395(3) 0.4478(2) 0.5523(3) 0.0866(15) Uani 1 1 d . . . . .
H15A H 0.220914 0.514649 0.546794 0.130 Uiso 1 1 calc R U . . .
H15B H 0.174704 0.412927 0.569089 0.130 Uiso 1 1 calc R U . . .
H15C H 0.264118 0.422696 0.504339 0.130 Uiso 1 1 calc R U . . .
C16 C 0.19277(17) 0.65095(14) 0.81937(10) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.09737(19) 0.59909(16) 0.80662(11) 0.0263(5) Uani 1 1 d . . . . .
C18 C 0.0005(2) 0.63468(18) 0.83588(13) 0.0325(5) Uani 1 1 d . . . . .
H18 H -0.066177 0.601502 0.828026 0.039 Uiso 1 1 calc R U . . .
C19 C -0.00054(19) 0.71748(18) 0.87619(13) 0.0338(5) Uani 1 1 d . . . . .
H19 H -0.067573 0.740316 0.896169 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0946(2) 0.76710(16) 0.88765(12) 0.0300(5) Uani 1 1 d . . . . .
H20 H 0.092292 0.824017 0.915469 0.036 Uiso 1 1 calc R U . . .
C21 C 0.19427(18) 0.73563(14) 0.85930(11) 0.0237(4) Uani 1 1 d . . . . .
C22 C 0.0976(2) 0.50714(17) 0.76338(13) 0.0343(5) Uani 1 1 d . . . . .
H22 H 0.171714 0.499928 0.740228 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0139(4) 0.5081(2) 0.7010(2) 0.0733(11) Uani 1 1 d . . . . .
H23A H -0.060069 0.510453 0.722202 0.110 Uiso 1 1 calc R U . . .
H23B H 0.021816 0.450918 0.670874 0.110 Uiso 1 1 calc R U . . .
H23C H 0.025775 0.563648 0.669530 0.110 Uiso 1 1 calc R U . . .
C24 C 0.0794(3) 0.42321(19) 0.81437(17) 0.0532(8) Uani 1 1 d . . . . .
H24A H 0.135021 0.423268 0.853765 0.080 Uiso 1 1 calc R U . . .
H24B H 0.085186 0.364822 0.785472 0.080 Uiso 1 1 calc R U . . .
H24C H 0.006350 0.427373 0.836765 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2993(2) 0.78991(15) 0.87246(12) 0.0288(5) Uani 1 1 d . . . . .
H25 H 0.353936 0.769362 0.834257 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3461(2) 0.7680(2) 0.94873(15) 0.0481(7) Uani 1 1 d . . . . .
H26A H 0.293504 0.786985 0.987163 0.072 Uiso 1 1 calc R U . . .
H26B H 0.414812 0.802697 0.955616 0.072 Uiso 1 1 calc R U . . .
H26C H 0.360213 0.700205 0.952711 0.072 Uiso 1 1 calc R U . . .
C27 C 0.2835(3) 0.89619(18) 0.86460(16) 0.0483(7) Uani 1 1 d . . . . .
H27A H 0.245420 0.909758 0.817739 0.073 Uiso 1 1 calc R U . . .
H27B H 0.355116 0.927397 0.864573 0.073 Uiso 1 1 calc R U . . .
H27C H 0.239671 0.919635 0.906435 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3263(2) 0.74495(17) 0.55918(13) 0.0339(5) Uani 1 1 d . . . . .
H28 H 0.369(2) 0.706(2) 0.5206(16) 0.047(8) Uiso 1 1 d . . . . .
C29 C 0.2099(2) 0.71884(17) 0.56789(13) 0.0343(5) Uani 1 1 d . . . . .
H29 H 0.179659 0.659516 0.545958 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1567(2) 0.76602(17) 0.62349(14) 0.0334(5) Uani 1 1 d . . . . .
H30 H 0.083(2) 0.7507(17) 0.6394(14) 0.031(6) Uiso 1 1 d . . . . .
C31 C 0.2253(2) 0.83429(16) 0.66361(13) 0.0338(5) Uani 1 1 d . . . . .
H31 H 0.201349 0.857823 0.713512 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2928(2) 0.89617(17) 0.61469(14) 0.0353(6) Uani 1 1 d . . . . .
C33 C 0.3056(3) 0.99301(19) 0.62075(18) 0.0497(7) Uani 1 1 d . . . . .
H33 H 0.266450 1.027330 0.657548 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3775(3) 1.0400(2) 0.5717(2) 0.0638(11) Uani 1 1 d . . . . .
H34 H 0.389010 1.105878 0.576819 0.077 Uiso 1 1 calc R U . . .
C35 C 0.4312(3) 0.9909(3) 0.5163(2) 0.0603(9) Uani 1 1 d . . . . .
H35 H 0.479691 1.022949 0.483568 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4145(2) 0.8957(2) 0.50871(16) 0.0507(8) Uani 1 1 d . . . . .
H36 H 0.449550 0.862554 0.469398 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3468(2) 0.84740(18) 0.55795(14) 0.0354(6) 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
N1 C1 1.355(3) . ?
N1 C2 1.380(3) . ?
N1 C4 1.444(2) . ?
C1 N2 1.357(3) . ?
C1 Be1 1.741(3) . ?
Be1 C31 1.832(4) . ?
Be1 C28 1.834(4) . ?
Be1 C30 1.858(4) . ?
Be1 C29 1.860(4) . ?
N2 C3 1.382(3) . ?
N2 C16 1.443(3) . ?
C2 C3 1.342(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C9 1.395(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.517(3) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.523(4) . ?
C10 C12 1.517(3) . ?
C10 C11 1.519(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.520(4) . ?
C13 C14 1.526(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.518(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.514(3) . ?
C22 C23 1.517(4) . ?
C22 C24 1.518(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(4) . ?
C25 C27 1.527(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.475(4) . ?
C28 C37 1.475(4) . ?
C28 H28 1.03(3) . ?
C29 C30 1.366(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.469(4) . ?
C30 H30 0.97(3) . ?
C31 C32 1.490(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.387(4) . ?
C32 C37 1.397(4) . ?
C33 C34 1.410(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 111.45(16) . . ?
C1 N1 C4 122.38(16) . . ?
C2 N1 C4 125.73(17) . . ?
N1 C1 N2 104.13(16) . . ?
N1 C1 Be1 124.74(17) . . ?
N2 C1 Be1 130.06(18) . . ?
C1 Be1 C31 135.01(19) . . ?
C1 Be1 C28 134.2(2) . . ?
C31 Be1 C28 89.31(16) . . ?
C1 Be1 C30 134.6(2) . . ?
C31 Be1 C30 46.91(13) . . ?
C28 Be1 C30 80.60(15) . . ?
C1 Be1 C29 134.4(2) . . ?
C31 Be1 C29 80.32(15) . . ?
C28 Be1 C29 47.06(13) . . ?
C30 Be1 C29 43.11(13) . . ?
C1 N2 C3 110.91(17) . . ?
C1 N2 C16 123.55(17) . . ?
C3 N2 C16 125.04(16) . . ?
C3 C2 N1 106.48(18) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.03(17) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C5 C4 C9 123.36(19) . . ?
C5 C4 N1 119.06(18) . . ?
C9 C4 N1 117.55(18) . . ?
C4 C5 C6 116.8(2) . . ?
C4 C5 C10 122.87(19) . . ?
C6 C5 C10 120.3(2) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.3(2) . . ?
C8 C9 C13 120.0(2) . . ?
C4 C9 C13 122.7(2) . . ?
C5 C10 C12 111.2(2) . . ?
C5 C10 C11 111.5(2) . . ?
C12 C10 C11 110.4(2) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 111.8(3) . . ?
C15 C13 C14 109.1(2) . . ?
C9 C13 C14 112.1(2) . . ?
C15 C13 H13 107.9 . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.2(2) . . ?
C17 C16 N2 117.84(17) . . ?
C21 C16 N2 118.96(19) . . ?
C18 C17 C16 117.1(2) . . ?
C18 C17 C22 120.5(2) . . ?
C16 C17 C22 122.3(2) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 116.8(2) . . ?
C20 C21 C25 121.30(19) . . ?
C16 C21 C25 121.87(19) . . ?
C23 C22 C17 111.6(2) . . ?
C23 C22 C24 110.7(2) . . ?
C17 C22 C24 111.43(19) . . ?
C23 C22 H22 107.6 . . ?
C17 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 110.83(19) . . ?
C21 C25 C27 112.4(2) . . ?
C26 C25 C27 109.5(2) . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C37 114.4(2) . . ?
C29 C28 Be1 67.42(16) . . ?
C37 C28 Be1 105.03(19) . . ?
C29 C28 H28 115.0(16) . . ?
C37 C28 H28 115.9(16) . . ?
Be1 C28 H28 130.2(16) . . ?
C30 C29 C28 114.3(2) . . ?
C30 C29 Be1 68.33(17) . . ?
C28 C29 Be1 65.52(16) . . ?
C30 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
Be1 C29 H29 121.7 . . ?
C29 C30 C31 114.3(2) . . ?
C29 C30 Be1 68.56(17) . . ?
C31 C30 Be1 65.64(16) . . ?
C29 C30 H30 123.1(15) . . ?
C31 C30 H30 122.2(15) . . ?
Be1 C30 H30 129.8(15) . . ?
C30 C31 C32 114.5(2) . . ?
C30 C31 Be1 67.45(16) . . ?
C32 C31 Be1 104.34(19) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
Be1 C31 H31 119.5 . . ?
C33 C32 C37 119.6(3) . . ?
C33 C32 C31 126.9(3) . . ?
C37 C32 C31 113.5(2) . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.0(3) . . ?
C36 C37 C28 126.6(3) . . ?
C32 C37 C28 113.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.0(2) . . . . ?
C4 N1 C1 N2 172.85(17) . . . . ?
C2 N1 C1 Be1 169.17(19) . . . . ?
C4 N1 C1 Be1 -18.0(3) . . . . ?
N1 C1 Be1 C31 -145.3(2) . . . . ?
N2 C1 Be1 C31 20.9(4) . . . . ?
N1 C1 Be1 C28 16.6(4) . . . . ?
N2 C1 Be1 C28 -177.2(2) . . . . ?
N1 C1 Be1 C30 146.4(2) . . . . ?
N2 C1 Be1 C30 -47.4(4) . . . . ?
N1 C1 Be1 C29 84.4(3) . . . . ?
N2 C1 Be1 C29 -109.4(3) . . . . ?
N1 C1 N2 C3 0.0(2) . . . . ?
Be1 C1 N2 C3 -168.3(2) . . . . ?
N1 C1 N2 C16 -172.26(17) . . . . ?
Be1 C1 N2 C16 19.4(3) . . . . ?
C1 N1 C2 C3 0.0(2) . . . . ?
C4 N1 C2 C3 -172.57(18) . . . . ?
N1 C2 C3 N2 0.0(2) . . . . ?
C1 N2 C3 C2 0.0(2) . . . . ?
C16 N2 C3 C2 172.10(18) . . . . ?
C1 N1 C4 C5 97.1(2) . . . . ?
C2 N1 C4 C5 -91.1(2) . . . . ?
C1 N1 C4 C9 -81.0(2) . . . . ?
C2 N1 C4 C9 90.8(2) . . . . ?
C9 C4 C5 C6 1.7(3) . . . . ?
N1 C4 C5 C6 -176.32(18) . . . . ?
C9 C4 C5 C10 -178.2(2) . . . . ?
N1 C4 C5 C10 3.8(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C10 C5 C6 C7 179.5(2) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C7 C8 C9 C13 -178.5(2) . . . . ?
C5 C4 C9 C8 -1.7(3) . . . . ?
N1 C4 C9 C8 176.31(19) . . . . ?
C5 C4 C9 C13 177.2(2) . . . . ?
N1 C4 C9 C13 -4.8(3) . . . . ?
C4 C5 C10 C12 -113.1(3) . . . . ?
C6 C5 C10 C12 67.0(3) . . . . ?
C4 C5 C10 C11 123.1(2) . . . . ?
C6 C5 C10 C11 -56.7(3) . . . . ?
C8 C9 C13 C15 -55.0(3) . . . . ?
C4 C9 C13 C15 126.1(3) . . . . ?
C8 C9 C13 C14 67.8(3) . . . . ?
C4 C9 C13 C14 -111.1(3) . . . . ?
C1 N2 C16 C17 85.2(2) . . . . ?
C3 N2 C16 C17 -85.9(2) . . . . ?
C1 N2 C16 C21 -94.7(2) . . . . ?
C3 N2 C16 C21 94.1(2) . . . . ?
C21 C16 C17 C18 -0.3(3) . . . . ?
N2 C16 C17 C18 179.72(18) . . . . ?
C21 C16 C17 C22 -179.8(2) . . . . ?
N2 C16 C17 C22 0.3(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C22 C17 C18 C19 179.1(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C19 C20 C21 C25 -179.5(2) . . . . ?
C17 C16 C21 C20 0.8(3) . . . . ?
N2 C16 C21 C20 -179.24(18) . . . . ?
C17 C16 C21 C25 179.69(19) . . . . ?
N2 C16 C21 C25 -0.3(3) . . . . ?
C18 C17 C22 C23 52.8(3) . . . . ?
C16 C17 C22 C23 -127.8(3) . . . . ?
C18 C17 C22 C24 -71.6(3) . . . . ?
C16 C17 C22 C24 107.8(3) . . . . ?
C20 C21 C25 C26 81.3(3) . . . . ?
C16 C21 C25 C26 -97.5(2) . . . . ?
C20 C21 C25 C27 -41.5(3) . . . . ?
C16 C21 C25 C27 139.6(2) . . . . ?
C1 Be1 C28 C29 115.3(3) . . . . ?
C31 Be1 C28 C29 -77.38(17) . . . . ?
C30 Be1 C28 C29 -31.05(15) . . . . ?
C1 Be1 C28 C37 -134.1(3) . . . . ?
C31 Be1 C28 C37 33.2(2) . . . . ?
C30 Be1 C28 C37 79.5(2) . . . . ?
C29 Be1 C28 C37 110.6(2) . . . . ?
C37 C28 C29 C30 -47.5(3) . . . . ?
Be1 C28 C29 C30 49.4(2) . . . . ?
C37 C28 C29 Be1 -96.9(2) . . . . ?
C1 Be1 C29 C30 113.1(3) . . . . ?
C31 Be1 C29 C30 -33.71(16) . . . . ?
C28 Be1 C29 C30 -131.9(2) . . . . ?
C1 Be1 C29 C28 -115.0(3) . . . . ?
C31 Be1 C29 C28 98.17(17) . . . . ?
C30 Be1 C29 C28 131.9(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
Be1 C29 C30 C31 48.5(2) . . . . ?
C28 C29 C30 Be1 -48.03(19) . . . . ?
C1 Be1 C30 C29 -112.6(3) . . . . ?
C31 Be1 C30 C29 131.5(2) . . . . ?
C28 Be1 C30 C29 33.54(16) . . . . ?
C1 Be1 C30 C31 115.9(3) . . . . ?
C28 Be1 C30 C31 -97.94(18) . . . . ?
C29 Be1 C30 C31 -131.5(2) . . . . ?
C29 C30 C31 C32 46.2(3) . . . . ?
Be1 C30 C31 C32 96.1(2) . . . . ?
C29 C30 C31 Be1 -49.9(2) . . . . ?
C1 Be1 C31 C30 -115.1(3) . . . . ?
C28 Be1 C31 C30 77.74(18) . . . . ?
C29 Be1 C31 C30 31.29(15) . . . . ?
C1 Be1 C31 C32 134.0(3) . . . . ?
C28 Be1 C31 C32 -33.2(2) . . . . ?
C30 Be1 C31 C32 -110.9(2) . . . . ?
C29 Be1 C31 C32 -79.61(19) . . . . ?
C30 C31 C32 C33 134.2(3) . . . . ?
Be1 C31 C32 C33 -154.4(2) . . . . ?
C30 C31 C32 C37 -45.9(3) . . . . ?
Be1 C31 C32 C37 25.5(3) . . . . ?
C37 C32 C33 C34 -3.1(4) . . . . ?
C31 C32 C33 C34 176.7(2) . . . . ?
C32 C33 C34 C35 2.6(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C37 -2.3(4) . . . . ?
C35 C36 C37 C32 1.7(4) . . . . ?
C35 C36 C37 C28 -176.3(3) . . . . ?
C33 C32 C37 C36 1.1(4) . . . . ?
C31 C32 C37 C36 -178.8(2) . . . . ?
C33 C32 C37 C28 179.3(2) . . . . ?
C31 C32 C37 C28 -0.6(3) . . . . ?
C29 C28 C37 C36 -134.9(3) . . . . ?
Be1 C28 C37 C36 153.4(2) . . . . ?
C29 C28 C37 C32 46.9(3) . . . . ?
Be1 C28 C37 C32 -24.7(3) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.031



