# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CoCz129_CoCz_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2379134'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT089_CoCz129_CoCz_twin1_hklf5 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       7.32 Note
RESPONSE: Highly disordered solvent requiring restraints
;
_vrf_PLAT340_CoCz129_CoCz_twin1_hklf5 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0093 Ang.
RESPONSE: poor diffraction at higher angles
;
_vrf_PLAT911_CoCz129_CoCz_twin1_hklf5 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: reflections omitted as outliers or affected by beamstop
;

_audit_creation_method           'CIF-fill 1.5g (K.Radacki, 2005-23)'
_audit_creation_date             2024-10-09
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C60 H92 Be N2 O4 P2, C5 H12'
_chemical_formula_sum            'C65 H104 Be N2 O4 P2'
_chemical_formula_weight         1048.45
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'


_cell_length_a                   30.9641(3)
_cell_length_b                   21.1528(4)
_cell_length_c                   9.8832(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.364(2)
_cell_angle_gamma                90
_cell_volume                     6462.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.5610
_cell_measurement_theta_max      69.5600

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0214
-1 -1 -1 0.0354
-1 1 0 0.0600
1 1 0 0.0333
-1 -1 0 0.0326
1 0 0 0.0281
-1 0 0 0.0495
1 1 -1 0.0370
-1 -1 1 0.0242
2 -2 1 0.0331
1 2 2 0.0193
-2 -1 1 0.0201
1 -2 -1 0.0484
2 1 -1 0.0317

_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.953
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     16.00  66.00   0.50    9.00    --   58.84 -95.00 120.00  100
  2  ω     38.00 109.00   0.50    9.00    --   58.84  15.00-120.00  142
  3  ω     20.00  87.00   0.50    9.00    --   58.84-126.00  60.00  134
  4  ω    -92.00 -31.00   0.50    9.00    --  -76.38 112.00 -90.00  122
  5  ω    -92.00 -31.00   0.50    9.00    --  -76.38 112.00 120.00  122
  6  ω   -127.00 -40.00   0.50    9.00    --  -76.38 -15.00 -30.00  174
  7  ω    -92.00 -31.00   0.50    9.00    --  -76.38 112.00 150.00  122
  8  ω   -127.00 -40.00   0.50    9.00    --  -76.38 -15.00 -90.00  174
  9  ω     40.00  90.00   0.50    9.00    --   82.25 -95.00 -90.00  100
 10  ω     40.00  90.00   0.50    9.00    --   82.25 -95.00  30.00  100
 11  ω     46.00 133.00   0.50    9.00    --   82.25  15.00 -60.00  174
 12  ω     37.00  93.00   0.50    9.00    --   82.25-112.00  30.00  112
 13  ω     37.00  93.00   0.50    9.00    --   82.25-112.00 -60.00  112
 14  ω     37.00  93.00   0.50    9.00    --   82.25-112.00-150.00  112
 15  ω     40.00  90.00   0.50    9.00    --   82.25 -95.00 120.00  100
 16  ω     40.00  90.00   0.50    9.00    --   82.25 -95.00  90.00  100
 17  ω     46.00 133.00   0.50    9.00    --   82.25  15.00-180.00  174
 18  ω     38.00 109.00   0.50    9.00    --   58.84  15.00 120.00  142
 19  ω    -97.00 -43.00   0.50    9.00    --  -69.79 126.00-180.00  108
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0490632000
_diffrn_orient_matrix_UB_12      0.0062952000
_diffrn_orient_matrix_UB_13      0.0152006000
_diffrn_orient_matrix_UB_21      0.0001996000
_diffrn_orient_matrix_UB_22      -0.0626030000
_diffrn_orient_matrix_UB_23      0.0796621000
_diffrn_orient_matrix_UB_31      0.0088892000
_diffrn_orient_matrix_UB_32      0.0366732000
_diffrn_orient_matrix_UB_33      0.1334543000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            32506
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_full        67.684
_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 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.880
_reflns_number_total             32506
_reflns_number_gt                25203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.743
_reflns_Friedel_fraction_full    0.761
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
 measured divided by the number that would be possible theoretically, 
 ignoring centric projections and systematic absences. Completness statistics 
 refer to single and composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_twin_special_details            
;
 Component 2 rotated by 179.6553° 
 around [-0.00 1.00 0.02] (reciprocal) or [0.00 1.00 0.10] (direct)
 Component 3 rotated by 1.7901° 
 around [0.99 0.10 0.04] (reciprocal) or [0.85 0.18 0.50] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5215 25220 7595 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2381 31247 1783 nmt -0.9996 -0.0038 0.0174 0.0029 0.9960 0.1990 -0.0019
0.0427 -0.9954
3 0.2404 25263 7326 nmt 1.0004 -0.0098 0.0153 0.0028 0.9994 -0.0663 -0.0014
0.0143 0.9993

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;
 The structure was solved as a 3-component pseudomerohedral 
 twin and refined with BASF and HKLF5 in ShelxLe. As checkcif highlighted the 
 existence of a possible inversion twin, inversion components were added to 
 the existing pseudomerohedral twin components 1 and 2 using the software HKLF5Tools, and two 
 more BASF parameters were added before further refinement with ShelxLe. The 
 final twin composition was refined to 2:24:23:50:1. 
One outlier reflection was omitted (OMIT  5  -1   0).
The asymmetric unit contains two half 
 pentane molecules positioned on the glide planes, and modelled as twofold 
 disordered (RESI 81/82 and 91/91 SOLV) in a 66:34 and 76:24 ratio using 
 PARTs -1 and -2, respectively. 1,2- and 1,3-distances within the pentane 
 residues were restrained to similarity using SAME C1 > C5 and SAME C5 > C1, 
 and ADPs with SIMU 0.005 and ISOR 0.01. One of the Be-bound THF molecules 
 (RESI 6 THF) was modelled with a twofold disorder in the atom C3. ADPs 
 within this THF residue were restrained with SIMU 0.01
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1515P)²] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.004(12)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         32506
_refine_ls_number_parameters     838
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.059
_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_
_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 0.35286(15) 0.7561(2) 0.5103(5) 0.0315(10) Uani 1 1 d . . . . .
C1_1 C 0.39328(19) 0.7395(3) 0.5749(6) 0.0315(12) Uani 1 1 d . . . . .
C2_1 C 0.38718(19) 0.7275(3) 0.7269(6) 0.0354(13) Uani 1 1 d . . . . .
C3_1 C 0.3390(2) 0.7451(3) 0.7399(6) 0.0383(14) Uani 1 1 d . . . . .
H3A_1 H 0.325336 0.715235 0.801740 0.046 Uiso 1 1 calc R U . . .
H3B_1 H 0.336554 0.788348 0.776840 0.046 Uiso 1 1 calc R U . . .
C4_1 C 0.3166(2) 0.7413(3) 0.5980(6) 0.0366(14) Uani 1 1 d . . . . .
C5_1 C 0.2981(2) 0.6758(4) 0.5688(7) 0.0445(16) Uani 1 1 d . . . . .
H5A_1 H 0.278093 0.664671 0.638171 0.067 Uiso 1 1 calc R U . . .
H5B_1 H 0.321717 0.644887 0.569962 0.067 Uiso 1 1 calc R U . . .
H5C_1 H 0.282643 0.675660 0.479433 0.067 Uiso 1 1 calc R U . . .
C6_1 C 0.2798(2) 0.7897(4) 0.5822(7) 0.0456(16) Uani 1 1 d . . . . .
H6A_1 H 0.257311 0.779012 0.644295 0.068 Uiso 1 1 calc R U . . .
H6B_1 H 0.267350 0.788958 0.488723 0.068 Uiso 1 1 calc R U . . .
H6C_1 H 0.291064 0.832034 0.603624 0.068 Uiso 1 1 calc R U . . .
C7_1 C 0.3955(2) 0.6588(3) 0.7698(6) 0.0400(14) Uani 1 1 d . . . . .
H7A_1 H 0.389732 0.653784 0.865630 0.060 Uiso 1 1 calc R U . . .
H7B_1 H 0.425774 0.647950 0.756687 0.060 Uiso 1 1 calc R U . . .
H7C_1 H 0.376468 0.630790 0.714609 0.060 Uiso 1 1 calc R U . . .
C8_1 C 0.4150(2) 0.7712(3) 0.8199(6) 0.0403(14) Uani 1 1 d . . . . .
H8A_1 H 0.405269 0.768613 0.912334 0.060 Uiso 1 1 calc R U . . .
H8B_1 H 0.412196 0.814777 0.787164 0.060 Uiso 1 1 calc R U . . .
H8C_1 H 0.445348 0.757999 0.819746 0.060 Uiso 1 1 calc R U . . .
C9_1 C 0.34579(19) 0.7995(3) 0.4006(6) 0.0319(12) Uani 1 1 d . . . . .
C10_1 C 0.3522(2) 0.8647(3) 0.4214(7) 0.0384(14) Uani 1 1 d . . . . .
C11_1 C 0.3397(2) 0.9062(3) 0.3164(8) 0.0459(16) Uani 1 1 d . . . . .
H11_1 H 0.343934 0.950312 0.328989 0.055 Uiso 1 1 calc R U . . .
C12_1 C 0.3214(2) 0.8845(4) 0.1956(8) 0.0500(17) Uani 1 1 d . . . . .
H12_1 H 0.312697 0.913731 0.126286 0.060 Uiso 1 1 calc R U . . .
C13_1 C 0.3154(2) 0.8204(3) 0.1737(7) 0.0424(15) Uani 1 1 d . . . . .
H13_1 H 0.302621 0.805905 0.089661 0.051 Uiso 1 1 calc R U . . .
C14_1 C 0.32819(19) 0.7766(3) 0.2750(6) 0.0331(12) Uani 1 1 d . . . . .
C15_1 C 0.3725(2) 0.8906(3) 0.5533(8) 0.0438(15) Uani 1 1 d . . . . .
H15_1 H 0.369665 0.857158 0.623845 0.053 Uiso 1 1 calc R U . . .
C16_1 C 0.4205(2) 0.9035(4) 0.5436(8) 0.0518(18) Uani 1 1 d . . . . .
H16A_1 H 0.432686 0.919611 0.630679 0.078 Uiso 1 1 calc R U . . .
H16B_1 H 0.424566 0.935000 0.472694 0.078 Uiso 1 1 calc R U . . .
H16C_1 H 0.435314 0.864245 0.521115 0.078 Uiso 1 1 calc R U . . .
C17_1 C 0.3498(3) 0.9496(4) 0.6025(10) 0.066(2) Uani 1 1 d . . . . .
H17A_1 H 0.361500 0.960365 0.693952 0.099 Uiso 1 1 calc R U . . .
H17B_1 H 0.318717 0.941480 0.604347 0.099 Uiso 1 1 calc R U . . .
H17C_1 H 0.354763 0.984820 0.540937 0.099 Uiso 1 1 calc R U . . .
C18_1 C 0.32421(19) 0.7071(3) 0.2437(6) 0.0351(13) Uani 1 1 d . . . . .
H18_1 H 0.333393 0.683101 0.327673 0.042 Uiso 1 1 calc R U . . .
C19_1 C 0.3548(2) 0.6898(4) 0.1338(7) 0.0436(16) Uani 1 1 d . . . . .
H19A_1 H 0.354084 0.643954 0.118998 0.065 Uiso 1 1 calc R U . . .
H19B_1 H 0.384344 0.702713 0.162602 0.065 Uiso 1 1 calc R U . . .
H19C_1 H 0.345724 0.711487 0.049310 0.065 Uiso 1 1 calc R U . . .
C20_1 C 0.2776(2) 0.6868(3) 0.1993(7) 0.0434(15) Uani 1 1 d . . . . .
H20A_1 H 0.276539 0.640724 0.188878 0.065 Uiso 1 1 calc R U . . .
H20B_1 H 0.268884 0.706891 0.112696 0.065 Uiso 1 1 calc R U . . .
H20C_1 H 0.257946 0.699801 0.268226 0.065 Uiso 1 1 calc R U . . .
N1_2 N 0.62768(16) 0.8576(2) 0.6155(5) 0.0346(11) Uani 1 1 d . . . . .
C1_2 C 0.58414(19) 0.8511(3) 0.5462(6) 0.0355(13) Uani 1 1 d . . . . .
H1_2 H 0.586928 0.832790 0.453819 0.043 Uiso 1 1 calc R U . . .
C2_2 C 0.5690(2) 0.9203(3) 0.5331(6) 0.0370(13) Uani 1 1 d . . . . .
C3_2 C 0.6116(2) 0.9527(3) 0.4968(7) 0.0434(15) Uani 1 1 d . . . . .
H3A_2 H 0.611818 0.997370 0.526438 0.052 Uiso 1 1 calc R U . . .
H3B_2 H 0.614450 0.951527 0.397570 0.052 Uiso 1 1 calc R U . . .
C4_2 C 0.6497(2) 0.9160(3) 0.5708(7) 0.0409(14) Uani 1 1 d . . . . .
C5_2 C 0.5532(2) 0.9467(3) 0.6650(7) 0.0438(15) Uani 1 1 d . . . . .
H5A_2 H 0.551229 0.992862 0.658787 0.066 Uiso 1 1 calc R U . . .
H5B_2 H 0.573632 0.935074 0.740444 0.066 Uiso 1 1 calc R U . . .
H5C_2 H 0.524637 0.929165 0.680666 0.066 Uiso 1 1 calc R U . . .
C6_2 C 0.5337(2) 0.9276(3) 0.4200(7) 0.0430(15) Uani 1 1 d . . . . .
H6A_2 H 0.524993 0.972126 0.412779 0.064 Uiso 1 1 calc R U . . .
H6B_2 H 0.508616 0.901810 0.440549 0.064 Uiso 1 1 calc R U . . .
H6C_2 H 0.544716 0.913737 0.333959 0.064 Uiso 1 1 calc R U . . .
C7_2 C 0.6698(2) 0.9521(4) 0.6911(8) 0.0491(17) Uani 1 1 d . . . . .
H7A_2 H 0.683525 0.990616 0.659323 0.074 Uiso 1 1 calc R U . . .
H7B_2 H 0.691507 0.925548 0.739543 0.074 Uiso 1 1 calc R U . . .
H7C_2 H 0.647188 0.963425 0.752227 0.074 Uiso 1 1 calc R U . . .
C8_2 C 0.6855(2) 0.9053(4) 0.4725(8) 0.0505(18) Uani 1 1 d . . . . .
H8A_2 H 0.700975 0.945074 0.459498 0.076 Uiso 1 1 calc R U . . .
H8B_2 H 0.672638 0.890598 0.385215 0.076 Uiso 1 1 calc R U . . .
H8C_2 H 0.705806 0.873416 0.510082 0.076 Uiso 1 1 calc R U . . .
C9_2 C 0.65101(18) 0.8027(3) 0.6670(6) 0.0341(13) Uani 1 1 d . . . . .
C10_2 C 0.66607(19) 0.7553(3) 0.5803(6) 0.0362(13) Uani 1 1 d . . . . .
C11_2 C 0.6866(2) 0.7018(3) 0.6375(7) 0.0416(15) Uani 1 1 d . . . . .
H11_2 H 0.696375 0.669629 0.579470 0.050 Uiso 1 1 calc R U . . .
C12_2 C 0.6928(2) 0.6946(3) 0.7751(7) 0.0444(16) Uani 1 1 d . . . . .
H12_2 H 0.707257 0.658266 0.811628 0.053 Uiso 1 1 calc R U . . .
C13_2 C 0.6780(2) 0.7408(3) 0.8608(7) 0.0424(15) Uani 1 1 d . . . . .
H13_2 H 0.682187 0.735670 0.956114 0.051 Uiso 1 1 calc R U . . .
C14_2 C 0.65712(19) 0.7947(3) 0.8087(7) 0.0371(13) Uani 1 1 d . . . . .
C15_2 C 0.6589(2) 0.7571(3) 0.4271(7) 0.0404(14) Uani 1 1 d . . . . .
H15_2 H 0.645603 0.798815 0.401333 0.049 Uiso 1 1 calc R U . . .
C16_2 C 0.6282(2) 0.7054(4) 0.3766(7) 0.0471(16) Uani 1 1 d . . . . .
H16A_2 H 0.600512 0.710095 0.419025 0.071 Uiso 1 1 calc R U . . .
H16B_2 H 0.640706 0.664012 0.400190 0.071 Uiso 1 1 calc R U . . .
H16C_2 H 0.623349 0.708576 0.277939 0.071 Uiso 1 1 calc R U . . .
C17_2 C 0.7018(2) 0.7511(4) 0.3561(8) 0.0494(17) Uani 1 1 d . . . . .
H17A_2 H 0.695760 0.750811 0.257642 0.074 Uiso 1 1 calc R U . . .
H17B_2 H 0.716297 0.711679 0.384216 0.074 Uiso 1 1 calc R U . . .
H17C_2 H 0.720560 0.787058 0.381301 0.074 Uiso 1 1 calc R U . . .
C18_2 C 0.6403(2) 0.8414(4) 0.9114(6) 0.0432(15) Uani 1 1 d . . . . .
H18_2 H 0.626150 0.877204 0.859888 0.052 Uiso 1 1 calc R U . . .
C19_2 C 0.6771(2) 0.8689(4) 1.0054(7) 0.0487(17) Uani 1 1 d . . . . .
H19A_2 H 0.665342 0.901264 1.063851 0.073 Uiso 1 1 calc R U . . .
H19B_2 H 0.699040 0.887838 0.950523 0.073 Uiso 1 1 calc R U . . .
H19C_2 H 0.690237 0.835008 1.061494 0.073 Uiso 1 1 calc R U . . .
C20_2 C 0.6063(2) 0.8103(5) 0.9961(8) 0.059(2) Uani 1 1 d . . . . .
H20A_2 H 0.594071 0.842103 1.055101 0.089 Uiso 1 1 calc R U . . .
H20B_2 H 0.619835 0.776589 1.051730 0.089 Uiso 1 1 calc R U . . .
H20C_2 H 0.583199 0.792459 0.935738 0.089 Uiso 1 1 calc R U . . .
P1_3 P 0.47952(5) 0.70442(7) 0.60217(14) 0.0315(3) Uani 1 1 d . . . . .
P2_3 P 0.54914(5) 0.79826(8) 0.64596(15) 0.0336(3) Uani 1 1 d . . . . .
O1_3 O 0.43136(13) 0.7414(2) 0.3723(4) 0.0331(9) Uani 1 1 d . . . . .
O2_3 O 0.51577(13) 0.7682(2) 0.3908(4) 0.0339(9) Uani 1 1 d . . . . .
C1_3 C 0.43018(19) 0.7309(3) 0.5081(6) 0.0304(12) Uani 1 1 d . . . . .
C2_3 C 0.51742(19) 0.7610(3) 0.5240(6) 0.0338(13) Uani 1 1 d . . . . .
Be1_3 Be 0.4739(3) 0.7490(4) 0.3011(8) 0.0338(16) Uani 1 1 d . . . . .
C1_5 C 0.49561(19) 0.6279(3) 0.5225(6) 0.0330(12) Uani 1 1 d . . . . .
C2_5 C 0.4685(2) 0.5902(3) 0.4335(6) 0.0359(13) Uani 1 1 d . . . . .
C3_5 C 0.4862(2) 0.5377(3) 0.3687(6) 0.0401(14) Uani 1 1 d . . . . .
C4_5 C 0.5300(2) 0.5224(3) 0.3984(7) 0.0443(15) Uani 1 1 d . . . . .
H4_5 H 0.542668 0.489299 0.349245 0.053 Uiso 1 1 calc R U . . .
C5_5 C 0.5551(2) 0.5540(3) 0.4970(7) 0.0418(15) Uani 1 1 d . . . . .
C6_5 C 0.5381(2) 0.6068(3) 0.5612(7) 0.0376(14) Uani 1 1 d . . . . .
C7_5 C 0.4209(2) 0.5996(3) 0.4116(7) 0.0404(14) Uani 1 1 d . . . . .
H7A_5 H 0.406455 0.558389 0.405104 0.061 Uiso 1 1 calc R U . . .
H7B_5 H 0.414711 0.623252 0.327375 0.061 Uiso 1 1 calc R U . . .
H7C_5 H 0.410180 0.623383 0.487845 0.061 Uiso 1 1 calc R U . . .
C8_5 C 0.4601(3) 0.4980(3) 0.2688(8) 0.0489(17) Uani 1 1 d . . . . .
H8A_5 H 0.479313 0.469667 0.222090 0.073 Uiso 1 1 calc R U . . .
H8B_5 H 0.444619 0.525476 0.202359 0.073 Uiso 1 1 calc R U . . .
H8C_5 H 0.439138 0.472939 0.316597 0.073 Uiso 1 1 calc R U . . .
C9_5 C 0.6004(2) 0.5304(4) 0.5337(9) 0.0542(19) Uani 1 1 d . . . . .
H9A_5 H 0.620628 0.566084 0.535393 0.081 Uiso 1 1 calc R U . . .
H9B_5 H 0.608692 0.499437 0.466274 0.081 Uiso 1 1 calc R U . . .
H9C_5 H 0.601220 0.510497 0.623371 0.081 Uiso 1 1 calc R U . . .
C10_5 C 0.5655(2) 0.6362(3) 0.6751(7) 0.0416(15) Uani 1 1 d . . . . .
H10A_5 H 0.578917 0.602762 0.731991 0.062 Uiso 1 1 calc R U . . .
H10B_5 H 0.547339 0.662692 0.729840 0.062 Uiso 1 1 calc R U . . .
H10C_5 H 0.588124 0.662154 0.637601 0.062 Uiso 1 1 calc R U . . .
O1_6 O 0.46455(13) 0.8037(2) 0.1745(4) 0.0362(9) Uani 1 1 d . U . . .
C1_6 C 0.4996(2) 0.8249(3) 0.0937(7) 0.0418(14) Uani 1 1 d . U . . .
H1A_6 H 0.504816 0.793781 0.021629 0.050 Uiso 1 1 calc R U . . .
H1B_6 H 0.526555 0.830087 0.151381 0.050 Uiso 1 1 calc R U . . .
C2_6 C 0.4856(3) 0.8870(4) 0.0325(8) 0.0513(17) Uani 1 1 d . U . . .
H2A_6 H 0.472446 0.881165 -0.060354 0.062 Uiso 1 1 calc R U . A 1
H2B_6 H 0.510438 0.916349 0.029041 0.062 Uiso 1 1 calc R U . A 1
C3A_6 C 0.4528(5) 0.9117(7) 0.1260(18) 0.048(4) Uani 0.62(3) 1 d . U P B 1
H3A_6 H 0.467022 0.937087 0.200141 0.058 Uiso 0.62(3) 1 calc R U P B 1
H3B_6 H 0.430922 0.938211 0.075937 0.058 Uiso 0.62(3) 1 calc R U P B 1
C3B_6 C 0.4384(10) 0.8952(13) 0.070(3) 0.054(5) Uani 0.38(3) 1 d . U P B 2
H3BA_6 H 0.432880 0.939468 0.096335 0.065 Uiso 0.38(3) 1 calc R U P B 2
H3BB_6 H 0.418267 0.884065 -0.008057 0.065 Uiso 0.38(3) 1 calc R U P B 2
C4_6 C 0.4327(2) 0.8537(3) 0.1804(8) 0.0469(16) Uani 1 1 d . U . . .
H4A_6 H 0.424906 0.860617 0.275003 0.056 Uiso 1 1 calc R U . B 1
H4B_6 H 0.406101 0.842528 0.124857 0.056 Uiso 1 1 calc R U . B 1
O1_7 O 0.49024(13) 0.6880(2) 0.2014(4) 0.0347(9) Uani 1 1 d . U . . .
C1_7 C 0.5354(2) 0.6685(3) 0.2014(6) 0.0391(14) Uani 1 1 d . U . . .
H1A_7 H 0.544612 0.647659 0.288055 0.047 Uiso 1 1 calc R U . . .
H1B_7 H 0.554372 0.705491 0.188487 0.047 Uiso 1 1 calc R U . . .
C2_7 C 0.5376(2) 0.6232(4) 0.0854(7) 0.0506(17) Uani 1 1 d . U . . .
H2A_7 H 0.533308 0.579116 0.115497 0.061 Uiso 1 1 calc R U . . .
H2B_7 H 0.565770 0.626279 0.043273 0.061 Uiso 1 1 calc R U . . .
C3_7 C 0.5011(2) 0.6441(4) -0.0119(7) 0.0500(17) Uani 1 1 d . U . . .
H3A_7 H 0.490930 0.609079 -0.072133 0.060 Uiso 1 1 calc R U . . .
H3B_7 H 0.509825 0.680199 -0.067932 0.060 Uiso 1 1 calc R U . . .
C4_7 C 0.4668(2) 0.6634(3) 0.0823(6) 0.0401(14) Uani 1 1 d . U . . .
H4A_7 H 0.447584 0.696120 0.039877 0.048 Uiso 1 1 calc R U . . .
H4B_7 H 0.448980 0.626492 0.105799 0.048 Uiso 1 1 calc R U . . .
C1_81 C 0.2238(16) 0.9656(19) 0.908(3) 0.096(8) Uani 0.332(10) 1 d D U P C -1
H1A_81 H 0.195665 0.972816 0.945765 0.145 Uiso 0.332(10) 1 calc R U P C -1
H1B_81 H 0.240902 1.004579 0.914333 0.145 Uiso 0.332(10) 1 calc R U P C -1
H1C_81 H 0.239174 0.931870 0.958439 0.145 Uiso 0.332(10) 1 calc R U P C -1
C2_81 C 0.2161(12) 0.9441(13) 0.742(3) 0.094(6) Uani 0.332(10) 1 d D U P C -1
H2A_81 H 0.236671 0.909579 0.724589 0.112 Uiso 0.332(10) 1 calc R U P C -1
H2B_81 H 0.186572 0.926259 0.728279 0.112 Uiso 0.332(10) 1 calc R U P C -1
C3_81 C 0.2210(13) 0.9932(13) 0.638(2) 0.096(6) Uani 0.332(10) 1 d D U P C -1
H3A_81 H 0.198973 1.026474 0.648723 0.115 Uiso 0.332(10) 1 calc R U P C -1
H3B_81 H 0.249870 1.012950 0.652328 0.115 Uiso 0.332(10) 1 calc R U P C -1
C4_81 C 0.2162(14) 0.9679(13) 0.499(3) 0.099(6) Uani 0.332(10) 1 d D U P C -1
H4A_81 H 0.188712 0.944068 0.490598 0.119 Uiso 0.332(10) 1 calc R U P C -1
H4B_81 H 0.239847 0.937035 0.488730 0.119 Uiso 0.332(10) 1 calc R U P C -1
C5_81 C 0.2165(18) 1.019(2) 0.366(4) 0.113(9) Uani 0.332(10) 1 d D U P C -1
H5A_81 H 0.209497 0.995525 0.281192 0.169 Uiso 0.332(10) 1 calc R U P C -1
H5B_81 H 0.245239 1.037822 0.362115 0.169 Uiso 0.332(10) 1 calc R U P C -1
H5C_81 H 0.194931 1.051900 0.376422 0.169 Uiso 0.332(10) 1 calc R U P C -1
C1_82 C 0.248(2) 0.938(3) 0.853(6) 0.096(9) Uani 0.168(10) 1 d D U P C -2
H1A_82 H 0.259352 0.966539 0.924692 0.144 Uiso 0.168(10) 1 calc R U P C -2
H1B_82 H 0.271409 0.917095 0.810295 0.144 Uiso 0.168(10) 1 calc R U P C -2
H1C_82 H 0.228811 0.906793 0.891809 0.144 Uiso 0.168(10) 1 calc R U P C -2
C2_82 C 0.218(2) 0.982(3) 0.734(5) 0.095(6) Uani 0.168(10) 1 d D U P C -2
H2A_82 H 0.189912 0.990372 0.770379 0.114 Uiso 0.168(10) 1 calc R U P C -2
H2B_82 H 0.233258 1.022648 0.725446 0.114 Uiso 0.168(10) 1 calc R U P C -2
C3_82 C 0.211(2) 0.955(2) 0.597(5) 0.097(6) Uani 0.168(10) 1 d D U P C -2
H3A_82 H 0.228734 0.916912 0.587347 0.116 Uiso 0.168(10) 1 calc R U P C -2
H3B_82 H 0.179955 0.942492 0.582893 0.116 Uiso 0.168(10) 1 calc R U P C -2
C4_82 C 0.221(3) 1.002(3) 0.493(5) 0.099(7) Uani 0.168(10) 1 d D U P C -2
H4A_82 H 0.251859 1.014105 0.511398 0.119 Uiso 0.168(10) 1 calc R U P C -2
H4B_82 H 0.203614 1.040120 0.508445 0.119 Uiso 0.168(10) 1 calc R U P C -2
C5_82 C 0.214(3) 0.983(4) 0.326(5) 0.104(10) Uani 0.168(10) 1 d D U P C -2
H5A_82 H 0.213634 1.022225 0.272127 0.157 Uiso 0.168(10) 1 calc R U P C -2
H5B_82 H 0.187165 0.960290 0.309621 0.157 Uiso 0.168(10) 1 calc R U P C -2
H5C_82 H 0.238535 0.956819 0.300330 0.157 Uiso 0.168(10) 1 calc R U P C -2
C1_91 C 0.2890(11) 0.504(2) 0.591(3) 0.082(7) Uani 0.372(9) 1 d D U P D -1
H1A_91 H 0.309594 0.508857 0.669630 0.124 Uiso 0.372(9) 1 calc R U P D -1
H1B_91 H 0.268410 0.470355 0.608794 0.124 Uiso 0.372(9) 1 calc R U P D -1
H1C_91 H 0.273272 0.543948 0.575351 0.124 Uiso 0.372(9) 1 calc R U P D -1
C2_91 C 0.3162(9) 0.4856(12) 0.4519(19) 0.064(4) Uani 0.372(9) 1 d D U P D -1
H2A_91 H 0.339372 0.517417 0.444285 0.077 Uiso 0.372(9) 1 calc R U P D -1
H2B_91 H 0.330518 0.444356 0.469322 0.077 Uiso 0.372(9) 1 calc R U P D -1
C3_91 C 0.2924(7) 0.4816(11) 0.3192(15) 0.060(4) Uani 0.372(9) 1 d D U P D -1
H3A_91 H 0.266787 0.509635 0.318948 0.072 Uiso 0.372(9) 1 calc R U P D -1
H3B_91 H 0.281895 0.437724 0.304747 0.072 Uiso 0.372(9) 1 calc R U P D -1
C4_91 C 0.3190(7) 0.4995(14) 0.207(2) 0.066(4) Uani 0.372(9) 1 d D U P D -1
H4A_91 H 0.342755 0.468376 0.204309 0.079 Uiso 0.372(9) 1 calc R U P D -1
H4B_91 H 0.332394 0.540861 0.230310 0.079 Uiso 0.372(9) 1 calc R U P D -1
C5_91 C 0.2961(11) 0.5057(19) 0.046(3) 0.082(7) Uani 0.372(9) 1 d D U P D -1
H5A_91 H 0.318811 0.505259 -0.018582 0.123 Uiso 0.372(9) 1 calc R U P D -1
H5B_91 H 0.279813 0.545350 0.037334 0.123 Uiso 0.372(9) 1 calc R U P D -1
H5C_91 H 0.276439 0.469966 0.027958 0.123 Uiso 0.372(9) 1 calc R U P D -1
C1_92 C 0.334(2) 0.504(3) 0.615(5) 0.070(8) Uani 0.128(9) 1 d D U P D -2
H1A_92 H 0.358138 0.479065 0.654528 0.105 Uiso 0.128(9) 1 calc R U P D -2
H1B_92 H 0.310167 0.503292 0.677657 0.105 Uiso 0.128(9) 1 calc R U P D -2
H1C_92 H 0.342774 0.547140 0.599912 0.105 Uiso 0.128(9) 1 calc R U P D -2
C2_92 C 0.316(3) 0.471(2) 0.465(5) 0.064(5) Uani 0.128(9) 1 d D U P D -2
H2A_92 H 0.341191 0.452088 0.423035 0.077 Uiso 0.128(9) 1 calc R U P D -2
H2B_92 H 0.296408 0.435004 0.485454 0.077 Uiso 0.128(9) 1 calc R U P D -2
C3_92 C 0.2928(17) 0.510(3) 0.363(4) 0.063(4) Uani 0.128(9) 1 d D U P D -2
H3A_92 H 0.299878 0.555382 0.381607 0.076 Uiso 0.128(9) 1 calc R U P D -2
H3B_92 H 0.261259 0.505035 0.369024 0.076 Uiso 0.128(9) 1 calc R U P D -2
C4_92 C 0.304(2) 0.495(3) 0.224(4) 0.066(5) Uani 0.128(9) 1 d D U P D -2
H4A_92 H 0.277177 0.492722 0.166485 0.079 Uiso 0.128(9) 1 calc R U P D -2
H4B_92 H 0.317019 0.451916 0.226548 0.079 Uiso 0.128(9) 1 calc R U P D -2
C5_92 C 0.339(2) 0.543(4) 0.145(7) 0.081(8) Uani 0.128(9) 1 d D U P D -2
H5A_92 H 0.331035 0.587260 0.159328 0.121 Uiso 0.128(9) 1 calc R U P D -2
H5B_92 H 0.337371 0.533765 0.047720 0.121 Uiso 0.128(9) 1 calc R U P D -2
H5C_92 H 0.368616 0.535781 0.182505 0.121 Uiso 0.128(9) 1 calc R U P D -2


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 1.415(7) . ?
N1 C9_1 1.428(8) . ?
N1 C4_1 1.490(7) . ?
C1_1 C1_3 1.365(8) . ?
C1_1 C2_1 1.546(8) . ?
C2_1 C7_1 1.531(9) . ?
C2_1 C8_1 1.532(9) . ?
C2_1 C3_1 1.551(8) . ?
C3_1 C4_1 1.529(9) . ?
C4_1 C5_1 1.520(10) . ?
C4_1 C6_1 1.535(9) . ?
C9_1 C10_1 1.407(8) . ?
C9_1 C14_1 1.412(8) . ?
C10_1 C11_1 1.396(10) . ?
C10_1 C15_1 1.516(10) . ?
C11_1 C12_1 1.370(11) . ?
C12_1 C13_1 1.384(10) . ?
C13_1 C14_1 1.403(9) . ?
C14_1 C18_1 1.506(9) . ?
C15_1 C16_1 1.522(9) . ?
C15_1 C17_1 1.525(10) . ?
C18_1 C19_1 1.528(9) . ?
C18_1 C20_1 1.543(8) . ?
N1_2 C9_2 1.443(8) . ?
N1_2 C1_2 1.482(7) . ?
N1_2 C4_2 1.492(8) . ?
C1_2 C2_2 1.540(9) . ?
C1_2 P2_3 1.876(7) . ?
C2_2 C6_2 1.525(8) . ?
C2_2 C5_2 1.526(9) . ?
C2_2 C3_2 1.548(9) . ?
C3_2 C4_2 1.558(9) . ?
C4_2 C7_2 1.514(10) . ?
C4_2 C8_2 1.533(9) . ?
C9_2 C14_2 1.413(9) . ?
C9_2 C10_2 1.415(9) . ?
C10_2 C11_2 1.402(9) . ?
C10_2 C15_2 1.518(9) . ?
C11_2 C12_2 1.371(10) . ?
C12_2 C13_2 1.389(10) . ?
C13_2 C14_2 1.394(9) . ?
C14_2 C18_2 1.528(9) . ?
C15_2 C16_2 1.517(10) . ?
C15_2 C17_2 1.542(9) . ?
C18_2 C20_2 1.532(10) . ?
C18_2 C19_2 1.540(9) . ?
P1_3 C1_3 1.829(6) . ?
P1_3 C2_3 1.875(7) . ?
P1_3 C1_5 1.880(6) . ?
P2_3 C2_3 1.702(6) . ?
O1_3 C1_3 1.362(7) . ?
O1_3 Be1_3 1.538(9) . ?
O2_3 C2_3 1.324(7) . ?
O2_3 Be1_3 1.580(9) . ?
Be1_3 O1_6 1.716(9) . ?
Be1_3 O1_7 1.718(9) . ?
C1_5 C6_5 1.421(8) . ?
C1_5 C2_5 1.424(9) . ?
C2_5 C3_5 1.407(9) . ?
C2_5 C7_5 1.492(9) . ?
C3_5 C4_5 1.408(9) . ?
C3_5 C8_5 1.498(10) . ?
C4_5 C5_5 1.383(10) . ?
C5_5 C6_5 1.402(9) . ?
C5_5 C9_5 1.512(9) . ?
C6_5 C10_5 1.503(10) . ?
O1_6 C4_6 1.451(8) . ?
O1_6 C1_6 1.455(7) . ?
C1_6 C2_6 1.499(10) . ?
C2_6 C3A_6 1.505(16) . ?
C2_6 C3B_6 1.54(3) . ?
C3A_6 C4_6 1.491(16) . ?
C3B_6 C4_6 1.42(2) . ?
O1_7 C4_7 1.443(7) . ?
O1_7 C1_7 1.459(7) . ?
C1_7 C2_7 1.500(10) . ?
C2_7 C3_7 1.508(10) . ?
C3_7 C4_7 1.509(9) . ?
C1_81 C2_81 1.71(2) . ?
C2_81 C3_81 1.474(18) . ?
C3_81 C4_81 1.473(18) . ?
C4_81 C5_81 1.70(2) . ?
C1_82 C2_82 1.70(2) . ?
C2_82 C3_82 1.476(18) . ?
C3_82 C4_82 1.474(18) . ?
C4_82 C5_82 1.70(2) . ?
C1_91 C2_91 1.70(2) . ?
C2_91 C3_91 1.469(17) . ?
C3_91 C4_91 1.471(17) . ?
C4_91 C5_91 1.70(2) . ?
C1_92 C2_92 1.70(2) . ?
C2_92 C3_92 1.470(18) . ?
C3_92 C4_92 1.471(18) . ?
C4_92 C5_92 1.70(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 N1 C9_1 126.4(5) . . ?
C1_1 N1 C4_1 111.2(5) . . ?
C9_1 N1 C4_1 119.3(5) . . ?
C1_3 C1_1 N1 123.9(5) . . ?
C1_3 C1_1 C2_1 127.0(5) . . ?
N1 C1_1 C2_1 108.9(5) . . ?
C7_1 C2_1 C8_1 109.0(5) . . ?
C7_1 C2_1 C1_1 113.3(5) . . ?
C8_1 C2_1 C1_1 112.8(5) . . ?
C7_1 C2_1 C3_1 110.6(5) . . ?
C8_1 C2_1 C3_1 108.4(5) . . ?
C1_1 C2_1 C3_1 102.4(5) . . ?
C4_1 C3_1 C2_1 107.3(5) . . ?
N1 C4_1 C5_1 111.7(5) . . ?
N1 C4_1 C3_1 102.0(5) . . ?
C5_1 C4_1 C3_1 111.5(5) . . ?
N1 C4_1 C6_1 112.4(5) . . ?
C5_1 C4_1 C6_1 108.6(6) . . ?
C3_1 C4_1 C6_1 110.6(5) . . ?
C10_1 C9_1 C14_1 120.6(6) . . ?
C10_1 C9_1 N1 120.4(6) . . ?
C14_1 C9_1 N1 118.8(5) . . ?
C11_1 C10_1 C9_1 118.5(6) . . ?
C11_1 C10_1 C15_1 119.7(6) . . ?
C9_1 C10_1 C15_1 121.8(6) . . ?
C12_1 C11_1 C10_1 121.3(7) . . ?
C11_1 C12_1 C13_1 120.6(6) . . ?
C12_1 C13_1 C14_1 120.4(7) . . ?
C13_1 C14_1 C9_1 118.6(6) . . ?
C13_1 C14_1 C18_1 118.8(6) . . ?
C9_1 C14_1 C18_1 122.5(5) . . ?
C10_1 C15_1 C16_1 111.6(6) . . ?
C10_1 C15_1 C17_1 113.3(6) . . ?
C16_1 C15_1 C17_1 110.0(6) . . ?
C14_1 C18_1 C19_1 109.5(5) . . ?
C14_1 C18_1 C20_1 113.2(5) . . ?
C19_1 C18_1 C20_1 109.8(5) . . ?
C9_2 N1_2 C1_2 120.8(5) . . ?
C9_2 N1_2 C4_2 122.8(5) . . ?
C1_2 N1_2 C4_2 111.1(5) . . ?
N1_2 C1_2 C2_2 102.4(5) . . ?
N1_2 C1_2 P2_3 110.5(4) . . ?
C2_2 C1_2 P2_3 115.3(4) . . ?
C6_2 C2_2 C5_2 109.7(5) . . ?
C6_2 C2_2 C1_2 111.1(5) . . ?
C5_2 C2_2 C1_2 112.8(5) . . ?
C6_2 C2_2 C3_2 111.7(5) . . ?
C5_2 C2_2 C3_2 110.9(5) . . ?
C1_2 C2_2 C3_2 100.4(5) . . ?
C2_2 C3_2 C4_2 107.7(5) . . ?
N1_2 C4_2 C7_2 111.0(5) . . ?
N1_2 C4_2 C8_2 115.2(6) . . ?
C7_2 C4_2 C8_2 107.1(6) . . ?
N1_2 C4_2 C3_2 101.8(5) . . ?
C7_2 C4_2 C3_2 112.5(6) . . ?
C8_2 C4_2 C3_2 109.4(6) . . ?
C14_2 C9_2 C10_2 119.0(6) . . ?
C14_2 C9_2 N1_2 118.7(5) . . ?
C10_2 C9_2 N1_2 122.2(5) . . ?
C11_2 C10_2 C9_2 119.1(6) . . ?
C11_2 C10_2 C15_2 117.3(6) . . ?
C9_2 C10_2 C15_2 123.5(6) . . ?
C12_2 C11_2 C10_2 121.5(6) . . ?
C11_2 C12_2 C13_2 119.7(6) . . ?
C12_2 C13_2 C14_2 120.9(6) . . ?
C13_2 C14_2 C9_2 119.7(6) . . ?
C13_2 C14_2 C18_2 116.8(6) . . ?
C9_2 C14_2 C18_2 123.4(6) . . ?
C16_2 C15_2 C10_2 111.2(6) . . ?
C16_2 C15_2 C17_2 109.4(6) . . ?
C10_2 C15_2 C17_2 111.9(5) . . ?
C14_2 C18_2 C20_2 111.0(6) . . ?
C14_2 C18_2 C19_2 112.1(5) . . ?
C20_2 C18_2 C19_2 109.9(6) . . ?
C1_3 P1_3 C2_3 96.8(3) . . ?
C1_3 P1_3 C1_5 106.5(3) . . ?
C2_3 P1_3 C1_5 100.9(3) . . ?
C2_3 P2_3 C1_2 103.3(3) . . ?
C1_3 O1_3 Be1_3 122.7(5) . . ?
C2_3 O2_3 Be1_3 120.7(5) . . ?
O1_3 C1_3 C1_1 121.8(5) . . ?
O1_3 C1_3 P1_3 118.7(4) . . ?
C1_1 C1_3 P1_3 119.5(4) . . ?
O2_3 C2_3 P2_3 129.7(5) . . ?
O2_3 C2_3 P1_3 119.6(4) . . ?
P2_3 C2_3 P1_3 110.7(3) . . ?
O1_3 Be1_3 O2_3 117.8(5) . . ?
O1_3 Be1_3 O1_6 106.9(5) . . ?
O2_3 Be1_3 O1_6 109.5(5) . . ?
O1_3 Be1_3 O1_7 118.2(6) . . ?
O2_3 Be1_3 O1_7 104.8(5) . . ?
O1_6 Be1_3 O1_7 97.5(4) . . ?
C6_5 C1_5 C2_5 119.5(6) . . ?
C6_5 C1_5 P1_3 115.0(5) . . ?
C2_5 C1_5 P1_3 125.5(4) . . ?
C3_5 C2_5 C1_5 119.5(6) . . ?
C3_5 C2_5 C7_5 116.6(6) . . ?
C1_5 C2_5 C7_5 123.8(6) . . ?
C2_5 C3_5 C4_5 118.9(6) . . ?
C2_5 C3_5 C8_5 122.1(6) . . ?
C4_5 C3_5 C8_5 119.0(6) . . ?
C5_5 C4_5 C3_5 122.0(6) . . ?
C4_5 C5_5 C6_5 119.5(6) . . ?
C4_5 C5_5 C9_5 119.0(6) . . ?
C6_5 C5_5 C9_5 121.4(7) . . ?
C5_5 C6_5 C1_5 119.7(6) . . ?
C5_5 C6_5 C10_5 117.2(6) . . ?
C1_5 C6_5 C10_5 123.0(6) . . ?
C4_6 O1_6 C1_6 109.1(5) . . ?
C4_6 O1_6 Be1_3 123.3(5) . . ?
C1_6 O1_6 Be1_3 120.6(5) . . ?
O1_6 C1_6 C2_6 106.6(5) . . ?
C1_6 C2_6 C3A_6 104.2(7) . . ?
C1_6 C2_6 C3B_6 104.9(10) . . ?
C4_6 C3A_6 C2_6 104.3(10) . . ?
C4_6 C3B_6 C2_6 106.2(15) . . ?
C3B_6 C4_6 O1_6 107.7(11) . . ?
O1_6 C4_6 C3A_6 106.6(7) . . ?
C4_7 O1_7 C1_7 109.6(4) . . ?
C4_7 O1_7 Be1_3 126.0(5) . . ?
C1_7 O1_7 Be1_3 121.8(5) . . ?
O1_7 C1_7 C2_7 105.4(5) . . ?
C1_7 C2_7 C3_7 103.5(6) . . ?
C2_7 C3_7 C4_7 102.4(5) . . ?
O1_7 C4_7 C3_7 105.2(5) . . ?
C3_81 C2_81 C1_81 117.8(17) . . ?
C4_81 C3_81 C2_81 112.6(19) . . ?
C3_81 C4_81 C5_81 119.3(18) . . ?
C3_82 C2_82 C1_82 118.9(19) . . ?
C4_82 C3_82 C2_82 111(2) . . ?
C3_82 C4_82 C5_82 120(2) . . ?
C3_91 C2_91 C1_91 119.3(17) . . ?
C2_91 C3_91 C4_91 112.7(18) . . ?
C3_91 C4_91 C5_91 120.1(16) . . ?
C3_92 C2_92 C1_92 119(2) . . ?
C2_92 C3_92 C4_92 112(2) . . ?
C3_92 C4_92 C5_92 119(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
C9_1 N1 C1_1 C1_3 -39.0(9) . . . . ?
C4_1 N1 C1_1 C1_3 161.1(6) . . . . ?
C9_1 N1 C1_1 C2_1 145.7(6) . . . . ?
C4_1 N1 C1_1 C2_1 -14.2(7) . . . . ?
C1_3 C1_1 C2_1 C7_1 -60.4(8) . . . . ?
N1 C1_1 C2_1 C7_1 114.7(6) . . . . ?
C1_3 C1_1 C2_1 C8_1 64.1(8) . . . . ?
N1 C1_1 C2_1 C8_1 -120.8(5) . . . . ?
C1_3 C1_1 C2_1 C3_1 -179.5(6) . . . . ?
N1 C1_1 C2_1 C3_1 -4.5(7) . . . . ?
C7_1 C2_1 C3_1 C4_1 -100.3(6) . . . . ?
C8_1 C2_1 C3_1 C4_1 140.2(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 20.7(7) . . . . ?
C1_1 N1 C4_1 C5_1 -92.6(6) . . . . ?
C9_1 N1 C4_1 C5_1 105.9(6) . . . . ?
C1_1 N1 C4_1 C3_1 26.6(6) . . . . ?
C9_1 N1 C4_1 C3_1 -134.9(6) . . . . ?
C1_1 N1 C4_1 C6_1 145.1(5) . . . . ?
C9_1 N1 C4_1 C6_1 -16.4(8) . . . . ?
C2_1 C3_1 C4_1 N1 -28.6(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 90.7(6) . . . . ?
C2_1 C3_1 C4_1 C6_1 -148.3(6) . . . . ?
C1_1 N1 C9_1 C10_1 -70.2(8) . . . . ?
C4_1 N1 C9_1 C10_1 88.3(7) . . . . ?
C1_1 N1 C9_1 C14_1 116.2(7) . . . . ?
C4_1 N1 C9_1 C14_1 -85.4(7) . . . . ?
C14_1 C9_1 C10_1 C11_1 1.6(9) . . . . ?
N1 C9_1 C10_1 C11_1 -171.9(5) . . . . ?
C14_1 C9_1 C10_1 C15_1 -177.8(6) . . . . ?
N1 C9_1 C10_1 C15_1 8.6(9) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.3(10) . . . . ?
C15_1 C10_1 C11_1 C12_1 179.8(6) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.0(11) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.2(11) . . . . ?
C12_1 C13_1 C14_1 C9_1 2.1(9) . . . . ?
C12_1 C13_1 C14_1 C18_1 -175.6(6) . . . . ?
C10_1 C9_1 C14_1 C13_1 -2.8(9) . . . . ?
N1 C9_1 C14_1 C13_1 170.8(5) . . . . ?
C10_1 C9_1 C14_1 C18_1 174.7(5) . . . . ?
N1 C9_1 C14_1 C18_1 -11.6(8) . . . . ?
C11_1 C10_1 C15_1 C16_1 -82.0(8) . . . . ?
C9_1 C10_1 C15_1 C16_1 97.5(7) . . . . ?
C11_1 C10_1 C15_1 C17_1 42.8(9) . . . . ?
C9_1 C10_1 C15_1 C17_1 -137.7(7) . . . . ?
C13_1 C14_1 C18_1 C19_1 65.0(7) . . . . ?
C9_1 C14_1 C18_1 C19_1 -112.5(6) . . . . ?
C13_1 C14_1 C18_1 C20_1 -57.9(7) . . . . ?
C9_1 C14_1 C18_1 C20_1 124.6(6) . . . . ?
C9_2 N1_2 C1_2 C2_2 170.3(5) . . . . ?
C4_2 N1_2 C1_2 C2_2 -34.9(6) . . . . ?
C9_2 N1_2 C1_2 P2_3 46.9(6) . . . . ?
C4_2 N1_2 C1_2 P2_3 -158.2(4) . . . . ?
N1_2 C1_2 C2_2 C6_2 158.1(5) . . . . ?
P2_3 C1_2 C2_2 C6_2 -81.8(6) . . . . ?
N1_2 C1_2 C2_2 C5_2 -78.2(6) . . . . ?
P2_3 C1_2 C2_2 C5_2 41.9(7) . . . . ?
N1_2 C1_2 C2_2 C3_2 39.8(6) . . . . ?
P2_3 C1_2 C2_2 C3_2 159.9(4) . . . . ?
C6_2 C2_2 C3_2 C4_2 -150.9(6) . . . . ?
C5_2 C2_2 C3_2 C4_2 86.4(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -33.0(7) . . . . ?
C9_2 N1_2 C4_2 C7_2 -72.2(7) . . . . ?
C1_2 N1_2 C4_2 C7_2 133.5(6) . . . . ?
C9_2 N1_2 C4_2 C8_2 49.7(8) . . . . ?
C1_2 N1_2 C4_2 C8_2 -104.6(6) . . . . ?
C9_2 N1_2 C4_2 C3_2 167.9(5) . . . . ?
C1_2 N1_2 C4_2 C3_2 13.6(7) . . . . ?
C2_2 C3_2 C4_2 N1_2 13.0(7) . . . . ?
C2_2 C3_2 C4_2 C7_2 -105.9(6) . . . . ?
C2_2 C3_2 C4_2 C8_2 135.3(6) . . . . ?
C1_2 N1_2 C9_2 C14_2 -110.7(6) . . . . ?
C4_2 N1_2 C9_2 C14_2 97.4(7) . . . . ?
C1_2 N1_2 C9_2 C10_2 66.1(8) . . . . ?
C4_2 N1_2 C9_2 C10_2 -85.7(7) . . . . ?
C14_2 C9_2 C10_2 C11_2 0.1(9) . . . . ?
N1_2 C9_2 C10_2 C11_2 -176.8(6) . . . . ?
C14_2 C9_2 C10_2 C15_2 176.3(6) . . . . ?
N1_2 C9_2 C10_2 C15_2 -0.5(9) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.8(10) . . . . ?
C15_2 C10_2 C11_2 C12_2 -177.3(6) . . . . ?
C10_2 C11_2 C12_2 C13_2 1.0(10) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.5(10) . . . . ?
C12_2 C13_2 C14_2 C9_2 -0.2(10) . . . . ?
C12_2 C13_2 C14_2 C18_2 177.5(6) . . . . ?
C10_2 C9_2 C14_2 C13_2 0.5(9) . . . . ?
N1_2 C9_2 C14_2 C13_2 177.4(6) . . . . ?
C10_2 C9_2 C14_2 C18_2 -177.1(6) . . . . ?
N1_2 C9_2 C14_2 C18_2 -0.1(9) . . . . ?
C11_2 C10_2 C15_2 C16_2 64.6(8) . . . . ?
C9_2 C10_2 C15_2 C16_2 -111.7(7) . . . . ?
C11_2 C10_2 C15_2 C17_2 -58.1(8) . . . . ?
C9_2 C10_2 C15_2 C17_2 125.6(7) . . . . ?
C13_2 C14_2 C18_2 C20_2 -61.8(8) . . . . ?
C9_2 C14_2 C18_2 C20_2 115.9(7) . . . . ?
C13_2 C14_2 C18_2 C19_2 61.5(8) . . . . ?
C9_2 C14_2 C18_2 C19_2 -120.9(7) . . . . ?
N1_2 C1_2 P2_3 C2_3 -146.6(4) . . . . ?
C2_2 C1_2 P2_3 C2_3 97.9(5) . . . . ?
Be1_3 O1_3 C1_3 C1_1 163.8(6) . . . . ?
Be1_3 O1_3 C1_3 P1_3 -16.4(7) . . . . ?
N1 C1_1 C1_3 O1_3 3.8(9) . . . . ?
C2_1 C1_1 C1_3 O1_3 178.1(5) . . . . ?
N1 C1_1 C1_3 P1_3 -176.0(5) . . . . ?
C2_1 C1_1 C1_3 P1_3 -1.6(9) . . . . ?
C2_3 P1_3 C1_3 O1_3 44.5(5) . . . . ?
C1_5 P1_3 C1_3 O1_3 -59.1(5) . . . . ?
C2_3 P1_3 C1_3 C1_1 -135.7(5) . . . . ?
C1_5 P1_3 C1_3 C1_1 120.7(5) . . . . ?
Be1_3 O2_3 C2_3 P2_3 -157.2(5) . . . . ?
Be1_3 O2_3 C2_3 P1_3 20.7(7) . . . . ?
C1_2 P2_3 C2_3 O2_3 -2.4(6) . . . . ?
C1_2 P2_3 C2_3 P1_3 179.5(3) . . . . ?
C1_3 P1_3 C2_3 O2_3 -47.6(5) . . . . ?
C1_5 P1_3 C2_3 O2_3 60.8(5) . . . . ?
C1_3 P1_3 C2_3 P2_3 130.7(3) . . . . ?
C1_5 P1_3 C2_3 P2_3 -120.9(3) . . . . ?
C1_3 O1_3 Be1_3 O2_3 -21.0(9) . . . . ?
C1_3 O1_3 Be1_3 O1_6 -144.7(5) . . . . ?
C1_3 O1_3 Be1_3 O1_7 106.6(6) . . . . ?
C2_3 O2_3 Be1_3 O1_3 18.3(8) . . . . ?
C2_3 O2_3 Be1_3 O1_6 140.7(5) . . . . ?
C2_3 O2_3 Be1_3 O1_7 -115.6(5) . . . . ?
C1_3 P1_3 C1_5 C6_5 166.7(5) . . . . ?
C2_3 P1_3 C1_5 C6_5 66.1(5) . . . . ?
C1_3 P1_3 C1_5 C2_5 -15.6(6) . . . . ?
C2_3 P1_3 C1_5 C2_5 -116.2(5) . . . . ?
C6_5 C1_5 C2_5 C3_5 -9.7(9) . . . . ?
P1_3 C1_5 C2_5 C3_5 172.7(5) . . . . ?
C6_5 C1_5 C2_5 C7_5 165.3(6) . . . . ?
P1_3 C1_5 C2_5 C7_5 -12.3(9) . . . . ?
C1_5 C2_5 C3_5 C4_5 2.7(9) . . . . ?
C7_5 C2_5 C3_5 C4_5 -172.7(6) . . . . ?
C1_5 C2_5 C3_5 C8_5 -177.0(6) . . . . ?
C7_5 C2_5 C3_5 C8_5 7.6(9) . . . . ?
C2_5 C3_5 C4_5 C5_5 5.3(10) . . . . ?
C8_5 C3_5 C4_5 C5_5 -175.0(6) . . . . ?
C3_5 C4_5 C5_5 C6_5 -6.1(10) . . . . ?
C3_5 C4_5 C5_5 C9_5 173.5(6) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.1(9) . . . . ?
C9_5 C5_5 C6_5 C1_5 179.2(6) . . . . ?
C4_5 C5_5 C6_5 C10_5 175.3(6) . . . . ?
C9_5 C5_5 C6_5 C10_5 -4.4(9) . . . . ?
C2_5 C1_5 C6_5 C5_5 9.0(9) . . . . ?
P1_3 C1_5 C6_5 C5_5 -173.2(5) . . . . ?
C2_5 C1_5 C6_5 C10_5 -167.2(6) . . . . ?
P1_3 C1_5 C6_5 C10_5 10.6(8) . . . . ?
O1_3 Be1_3 O1_6 C4_6 28.1(8) . . . . ?
O2_3 Be1_3 O1_6 C4_6 -100.6(7) . . . . ?
O1_7 Be1_3 O1_6 C4_6 150.7(5) . . . . ?
O1_3 Be1_3 O1_6 C1_6 175.6(5) . . . . ?
O2_3 Be1_3 O1_6 C1_6 46.9(7) . . . . ?
O1_7 Be1_3 O1_6 C1_6 -61.8(6) . . . . ?
C4_6 O1_6 C1_6 C2_6 -7.7(7) . . . . ?
Be1_3 O1_6 C1_6 C2_6 -159.3(5) . . . . ?
O1_6 C1_6 C2_6 C3A_6 23.7(11) . . . . ?
O1_6 C1_6 C2_6 C3B_6 -6.8(16) . . . . ?
C1_6 C2_6 C3A_6 C4_6 -30.4(13) . . . . ?
C1_6 C2_6 C3B_6 C4_6 19(2) . . . . ?
C2_6 C3B_6 C4_6 O1_6 -24(2) . . . . ?
C1_6 O1_6 C4_6 C3B_6 20.5(18) . . . . ?
Be1_3 O1_6 C4_6 C3B_6 171.2(17) . . . . ?
C1_6 O1_6 C4_6 C3A_6 -11.7(11) . . . . ?
Be1_3 O1_6 C4_6 C3A_6 139.0(10) . . . . ?
C2_6 C3A_6 C4_6 O1_6 26.2(13) . . . . ?
O1_3 Be1_3 O1_7 C4_7 60.9(8) . . . . ?
O2_3 Be1_3 O1_7 C4_7 -165.5(5) . . . . ?
O1_6 Be1_3 O1_7 C4_7 -52.9(7) . . . . ?
O1_3 Be1_3 O1_7 C1_7 -139.4(6) . . . . ?
O2_3 Be1_3 O1_7 C1_7 -5.8(7) . . . . ?
O1_6 Be1_3 O1_7 C1_7 106.7(5) . . . . ?
C4_7 O1_7 C1_7 C2_7 -7.3(7) . . . . ?
Be1_3 O1_7 C1_7 C2_7 -170.0(5) . . . . ?
O1_7 C1_7 C2_7 C3_7 27.7(8) . . . . ?
C1_7 C2_7 C3_7 C4_7 -36.9(8) . . . . ?
C1_7 O1_7 C4_7 C3_7 -16.1(7) . . . . ?
Be1_3 O1_7 C4_7 C3_7 145.6(6) . . . . ?
C2_7 C3_7 C4_7 O1_7 32.7(7) . . . . ?
C1_81 C2_81 C3_81 C4_81 176(3) . . . . ?
C2_81 C3_81 C4_81 C5_81 175(4) . . . . ?
C1_82 C2_82 C3_82 C4_82 -131(7) . . . . ?
C2_82 C3_82 C4_82 C5_82 -179(6) . . . . ?
C1_91 C2_91 C3_91 C4_91 149(3) . . . . ?
C2_91 C3_91 C4_91 C5_91 -173(3) . . . . ?
C1_92 C2_92 C3_92 C4_92 142(6) . . . . ?
C2_92 C3_92 C4_92 C5_92 -103(8) . . . . ?



####################################################################### 
# 
# 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_CoCz111_CoCz_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2379138'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5g (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-25
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C31 H44 Be N2 S'
_chemical_formula_sum            'C31 H44 Be N2 S'
_chemical_formula_weight         485.75
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.4324(5)
_cell_length_b                   18.541(5)
_cell_length_c                   15.2352(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.294(6)
_cell_angle_gamma                90
_cell_volume                     2942.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3176
_cell_measurement_theta_min      4.7820
_cell_measurement_theta_max      74.1620

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.1343
-1 1 1 0.0969
1 0 -1 0.1531
-1 0 1 0.0875
0 0 1 0.1261
0 0 -1 0.1450
0 1 0 0.0648
0 -1 0 0.0944
0 -1 1 0.1178
0 1 -1 0.1476
-1 -1 1 0.0681
1 1 -1 0.1590

_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.844
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     40.00  69.00   0.50    0.05    --   82.35 -95.00   0.00   58
  2  ω     45.00  86.00   0.50    0.05    --   85.25-104.00-152.60   82
  3  ω   -106.00 -71.00   0.50    0.05    --  -58.00 -52.00 -73.90   70
  4  ω     65.00  90.00   0.50    0.05    --   82.35 -95.00 150.00   50
  5  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 -42.55   66
  6  ω     81.00 129.00   0.50    0.05    --   85.25  11.00  63.33   96
  7  ω   -124.00 -97.00   0.50    0.05    --  -79.50 -63.00 141.05   54
  8  ω     29.00  79.00   0.50    0.05    --   71.26 -95.00 150.00  100
  9  ω     45.00  71.00   0.50    0.05    --   82.35-112.00 150.00   52
 10  ω     16.00  66.00   0.50    0.05    --   58.60 -95.00-120.00  100
 11  ω   -126.00 -88.00   0.50    0.05    --  -79.50-130.00-113.69   76
 12  ω   -123.00 -95.00   0.50    0.05    --  -79.50 -50.00  42.84   56
 13  ω   -115.00 -80.00   0.50    0.05    --  -66.00 -47.00 -36.88   70
 14  ω     43.00  92.00   0.50    0.05    --   85.25-101.00 124.67   98
 15  ω     52.00  89.00   0.50    0.05    --   85.25-107.00 -54.60   74
 16  ω     16.00  66.00   0.50    0.05    --   58.60 -95.00 120.00  100
 17  ω    -99.00 -64.00   0.50    0.05    --  -50.00 -50.00  43.91   70
 18  ω   -122.00 -96.00   0.50    0.05    --  -79.50-120.00 106.54   52
 19  ω     39.00  65.00   0.50    0.05    --   85.25-134.00 129.82   52
 20  ω    101.00 126.00   0.50    0.05    --   85.25 118.00   0.91   50
 21  ω     40.00  78.00   0.50    0.05    --   85.25-104.00 110.51   76
 22  ω     42.00  73.00   0.50    0.05    --   82.35-112.00   0.00   62
 23  ω   -118.00 -83.00   0.50    0.05    --  -70.00 -53.00 -98.11   70
 24  ω     76.00 116.00   0.50    0.05    --   64.93  39.00-165.06   80
 25  ω     49.00  75.00   0.50    0.05    --   85.25 -91.00 165.36   52
 26  ω     42.00  73.00   0.50    0.05    --   85.25 -99.00  72.78   62
 27  ω     37.00  62.00   0.50    0.05    --   82.35-112.00 -60.00   50
 28  ω     98.00 126.00   0.50    0.05    --   85.25  37.00 -47.44   56
 29  ω     52.00  79.00   0.50    0.05    --   85.25-124.00 177.64   54
 30  ω     78.00 104.00   0.50    0.05    --   85.25  11.00 165.39   52
 31  ω     96.00 121.00   0.50    0.05    --   85.25  62.00 -50.80   50
 32  ω     96.00 132.00   0.50    0.05    --   85.25 138.00 -40.81   72
 33  ω    103.00 129.00   0.50    0.05    --   85.25  48.00 127.41   52
 34  ω     40.00 105.00   0.50    0.05    --   85.25-139.00 -52.19  130
 35  ω     51.00 100.00   0.50    0.05    --   85.25-127.00 -93.49   98
 36  ω     46.00  71.00   0.50    0.05    --   85.25 -87.00 -99.55   50
 37  ω     44.00  69.00   0.50    0.05    --   85.25 -73.00  20.11   50
 38  ω     45.00  71.00   0.50    0.05    --   85.25 -73.00-149.06   52
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1304012000
_diffrn_orient_matrix_UB_12      0.0330792000
_diffrn_orient_matrix_UB_13      0.0309838000
_diffrn_orient_matrix_UB_21      0.0698136000
_diffrn_orient_matrix_UB_22      -0.0649943000
_diffrn_orient_matrix_UB_23      -0.0384827000
_diffrn_orient_matrix_UB_31      0.0055539000
_diffrn_orient_matrix_UB_32      0.0398865000
_diffrn_orient_matrix_UB_33      -0.0882827000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            11874
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.759
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11874
_reflns_number_gt                10723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
 measured divided by the number that would be possible theoretically, 
 ignoring centric projections and systematic absences. Completness statistics 
 refer to single and composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_twin_special_details            
;
 Component 2 rotated by 179.9521° 
 around [-0.00 1.00 0.01] (reciprocal) or [-0.01 1.00 0.02] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7505 25188 6376 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2495 25106 6376 nmt -1.0003 -0.0082 0.0001 -0.0226 0.9997 0.0413 -0.0015
0.0283 -0.9998

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;Refined as a 2-component twin. The BASF parameter was refined to 23.2%. One 
 reflection was removed from refinement as outlier (-4 0 -4).,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0719P)²+0.4095P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11874
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.043
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1_1 Be 0.47963(15) 0.71456(9) 0.42760(11) 0.0239(3) Uani 1 1 d . . . . .
N1_1 N 0.47731(11) 0.79361(6) 0.38200(7) 0.0270(3) Uani 1 1 d . . . . .
S1_1 S 0.47670(4) 0.91511(2) 0.27459(3) 0.03901(13) Uani 1 1 d . . . . .
C1_1 C 0.47797(13) 0.84524(7) 0.33739(9) 0.0274(3) Uani 1 1 d . . . . .
C1_2 C 0.36816(11) 0.69724(7) 0.51289(8) 0.0220(3) Uani 1 1 d . . . . .
C2_2 C 0.34023(12) 0.62186(7) 0.54623(9) 0.0244(3) Uani 1 1 d . . . . .
C3_2 C 0.22746(13) 0.63257(7) 0.60613(9) 0.0275(3) Uani 1 1 d . . . . .
H3A_2 H 0.145919 0.616961 0.575451 0.033 Uiso 1 1 calc R U . . .
H3B_2 H 0.241302 0.603801 0.660591 0.033 Uiso 1 1 calc R U . . .
N1_2 N 0.30331(10) 0.74397(6) 0.55581(7) 0.0206(2) Uani 1 1 d . . . . .
C4_2 C 0.22210(11) 0.71296(7) 0.62811(8) 0.0228(3) Uani 1 1 d . . . . .
C5_2 C 0.28400(13) 0.73185(8) 0.71840(9) 0.0294(3) Uani 1 1 d . . . . .
H5A_2 H 0.235128 0.709395 0.764170 0.044 Uiso 1 1 calc R U . . .
H5B_2 H 0.284075 0.784326 0.726119 0.044 Uiso 1 1 calc R U . . .
H5C_2 H 0.372524 0.713964 0.722881 0.044 Uiso 1 1 calc R U . . .
C6_2 C 0.08632(12) 0.74313(7) 0.62262(9) 0.0279(3) Uani 1 1 d . . . . .
H6A_2 H 0.038632 0.723467 0.670762 0.042 Uiso 1 1 calc R U . . .
H6B_2 H 0.043158 0.729546 0.566205 0.042 Uiso 1 1 calc R U . . .
H6C_2 H 0.089681 0.795815 0.627347 0.042 Uiso 1 1 calc R U . . .
C7_2 C 0.46210(13) 0.59300(8) 0.59636(10) 0.0314(3) Uani 1 1 d . . . . .
H7A_2 H 0.444557 0.545258 0.620530 0.047 Uiso 1 1 calc R U . . .
H7B_2 H 0.487569 0.626091 0.644399 0.047 Uiso 1 1 calc R U . . .
H7C_2 H 0.531672 0.589296 0.556026 0.047 Uiso 1 1 calc R U . . .
C8_2 C 0.30357(14) 0.57055(7) 0.47003(10) 0.0305(3) Uani 1 1 d . . . . .
H8A_2 H 0.279096 0.523634 0.493520 0.046 Uiso 1 1 calc R U . . .
H8B_2 H 0.377070 0.564415 0.433466 0.046 Uiso 1 1 calc R U . . .
H8C_2 H 0.231085 0.590783 0.434376 0.046 Uiso 1 1 calc R U . . .
C1_3 C 0.31002(12) 0.82189(7) 0.54225(8) 0.0213(3) Uani 1 1 d . . . . .
C2_3 C 0.21690(12) 0.85517(7) 0.48520(8) 0.0240(3) Uani 1 1 d . . . . .
C3_3 C 0.22208(13) 0.92980(7) 0.47674(9) 0.0279(3) Uani 1 1 d . . . . .
H3_3 H 0.160301 0.953566 0.438709 0.034 Uiso 1 1 calc R U . . .
C4_3 C 0.31543(14) 0.97021(7) 0.52261(9) 0.0292(3) Uani 1 1 d . . . . .
H4_3 H 0.314904 1.021315 0.518082 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.40931(13) 0.93591(7) 0.57497(9) 0.0275(3) Uani 1 1 d . . . . .
H5_3 H 0.474846 0.963866 0.604450 0.033 Uiso 1 1 calc R U . . .
C6_3 C 0.41002(12) 0.86134(7) 0.58551(8) 0.0231(3) Uani 1 1 d . . . . .
C7_3 C 0.11652(12) 0.81402(8) 0.42785(9) 0.0275(3) Uani 1 1 d . . . . .
H7_3 H 0.120954 0.761948 0.444870 0.033 Uiso 1 1 calc R U . . .
C8_3 C 0.14607(14) 0.82021(8) 0.33068(9) 0.0335(3) Uani 1 1 d . . . . .
H8A_3 H 0.080464 0.794249 0.294517 0.050 Uiso 1 1 calc R U . . .
H8B_3 H 0.230593 0.799188 0.321971 0.050 Uiso 1 1 calc R U . . .
H8C_3 H 0.146048 0.871134 0.313477 0.050 Uiso 1 1 calc R U . . .
C9_3 C -0.02056(13) 0.84128(8) 0.44060(10) 0.0343(3) Uani 1 1 d . . . . .
H9A_3 H -0.082534 0.810138 0.408060 0.051 Uiso 1 1 calc R U . . .
H9B_3 H -0.029297 0.890805 0.418605 0.051 Uiso 1 1 calc R U . . .
H9C_3 H -0.037096 0.840244 0.503263 0.051 Uiso 1 1 calc R U . . .
C10_3 C 0.52421(12) 0.82780(7) 0.63750(9) 0.0245(3) Uani 1 1 d . . . . .
H10_3 H 0.511135 0.774431 0.640012 0.029 Uiso 1 1 calc R U . . .
C11_3 C 0.53921(13) 0.85693(8) 0.73180(9) 0.0298(3) Uani 1 1 d . . . . .
H11A_3 H 0.613409 0.834012 0.762764 0.045 Uiso 1 1 calc R U . . .
H11B_3 H 0.461515 0.846141 0.762566 0.045 Uiso 1 1 calc R U . . .
H11C_3 H 0.552285 0.909248 0.730294 0.045 Uiso 1 1 calc R U . . .
C12_3 C 0.64872(12) 0.84299(8) 0.59130(9) 0.0300(3) Uani 1 1 d . . . . .
H12A_3 H 0.718324 0.813288 0.617850 0.045 Uiso 1 1 calc R U . . .
H12B_3 H 0.671227 0.894094 0.597934 0.045 Uiso 1 1 calc R U . . .
H12C_3 H 0.635927 0.831264 0.528688 0.045 Uiso 1 1 calc R U . . .
C1_4 C 0.58260(12) 0.65022(7) 0.38717(8) 0.0225(3) Uani 1 1 d . . . . .
C2_4 C 0.54557(12) 0.61416(7) 0.30800(9) 0.0238(3) Uani 1 1 d . . . . .
C3_4 C 0.62814(13) 0.56544(7) 0.26894(9) 0.0264(3) Uani 1 1 d . . . . .
C4_4 C 0.74987(13) 0.55451(7) 0.30792(9) 0.0276(3) Uani 1 1 d . . . . .
H4_4 H 0.807061 0.522842 0.280603 0.033 Uiso 1 1 calc R U . . .
C5_4 C 0.79069(12) 0.58857(7) 0.38591(9) 0.0261(3) Uani 1 1 d . . . . .
C6_4 C 0.70607(12) 0.63562(7) 0.42542(9) 0.0239(3) Uani 1 1 d . . . . .
C7_4 C 0.41330(13) 0.62705(8) 0.26478(9) 0.0312(3) Uani 1 1 d . . . . .
H7A_4 H 0.421270 0.642133 0.203682 0.047 Uiso 1 1 calc R U . . .
H7B_4 H 0.369879 0.664951 0.296678 0.047 Uiso 1 1 calc R U . . .
H7C_4 H 0.363097 0.582427 0.265987 0.047 Uiso 1 1 calc R U . . .
C8_4 C 0.58511(15) 0.52383(9) 0.18722(10) 0.0374(4) Uani 1 1 d . . . . .
H8A_4 H 0.653427 0.490713 0.171672 0.056 Uiso 1 1 calc R U . . .
H8B_4 H 0.566402 0.557557 0.138640 0.056 Uiso 1 1 calc R U . . .
H8C_4 H 0.507597 0.496221 0.198340 0.056 Uiso 1 1 calc R U . . .
C9_4 C 0.92391(14) 0.57457(9) 0.42653(10) 0.0360(3) Uani 1 1 d . . . . .
H9A_4 H 0.917711 0.555506 0.486136 0.054 Uiso 1 1 calc R U . . .
H9B_4 H 0.972750 0.619744 0.429088 0.054 Uiso 1 1 calc R U . . .
H9C_4 H 0.967677 0.539381 0.390727 0.054 Uiso 1 1 calc R U . . .
C10_4 C 0.74928(13) 0.67184(8) 0.51098(9) 0.0325(3) Uani 1 1 d . . . . .
H10A_4 H 0.780509 0.635269 0.553455 0.049 Uiso 1 1 calc R U . . .
H10B_4 H 0.676824 0.697762 0.534366 0.049 Uiso 1 1 calc R U . . .
H10C_4 H 0.818529 0.705958 0.500571 0.049 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Be1_1 N1_1 1.622(2) . ?
Be1_1 C1_4 1.742(2) . ?
Be1_1 C1_2 1.821(2) . ?
N1_1 C1_1 1.1742(18) . ?
S1_1 C1_1 1.6101(14) . ?
C1_2 N1_2 1.2988(17) . ?
C1_2 C2_2 1.5211(17) . ?
C2_2 C8_2 1.5324(19) . ?
C2_2 C7_2 1.5409(18) . ?
C2_2 C3_2 1.5425(18) . ?
C3_2 C4_2 1.5295(18) . ?
N1_2 C1_3 1.4617(16) . ?
N1_2 C4_2 1.5391(16) . ?
C4_2 C6_2 1.5207(17) . ?
C4_2 C5_2 1.5264(18) . ?
C1_3 C6_3 1.4066(17) . ?
C1_3 C2_3 1.4081(17) . ?
C2_3 C3_3 1.3911(19) . ?
C2_3 C7_3 1.5288(17) . ?
C3_3 C4_3 1.386(2) . ?
C4_3 C5_3 1.382(2) . ?
C5_3 C6_3 1.3918(19) . ?
C6_3 C10_3 1.5248(17) . ?
C7_3 C8_3 1.534(2) . ?
C7_3 C9_3 1.5396(18) . ?
C10_3 C11_3 1.5344(18) . ?
C10_3 C12_3 1.5385(18) . ?
C1_4 C6_4 1.4092(17) . ?
C1_4 C2_4 1.4133(18) . ?
C2_4 C3_4 1.4041(19) . ?
C2_4 C7_4 1.5134(17) . ?
C3_4 C4_4 1.3855(19) . ?
C3_4 C8_4 1.5108(19) . ?
C4_4 C5_4 1.391(2) . ?
C5_4 C6_4 1.4013(19) . ?
C5_4 C9_4 1.5110(18) . ?
C6_4 C10_4 1.5119(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 Be1_1 C1_4 117.51(11) . . ?
N1_1 Be1_1 C1_2 118.07(11) . . ?
C1_4 Be1_1 C1_2 124.31(11) . . ?
C1_1 N1_1 Be1_1 169.86(13) . . ?
N1_1 C1_1 S1_1 178.69(13) . . ?
N1_2 C1_2 C2_2 109.24(11) . . ?
N1_2 C1_2 Be1_1 127.88(11) . . ?
C2_2 C1_2 Be1_1 122.87(11) . . ?
C1_2 C2_2 C8_2 111.20(11) . . ?
C1_2 C2_2 C7_2 108.43(10) . . ?
C8_2 C2_2 C7_2 108.83(11) . . ?
C1_2 C2_2 C3_2 104.27(10) . . ?
C8_2 C2_2 C3_2 111.25(11) . . ?
C7_2 C2_2 C3_2 112.78(11) . . ?
C4_2 C3_2 C2_2 107.08(10) . . ?
C1_2 N1_2 C1_3 123.89(11) . . ?
C1_2 N1_2 C4_2 115.80(10) . . ?
C1_3 N1_2 C4_2 120.21(10) . . ?
C6_2 C4_2 C5_2 108.04(11) . . ?
C6_2 C4_2 C3_2 113.08(11) . . ?
C5_2 C4_2 C3_2 113.70(11) . . ?
C6_2 C4_2 N1_2 111.87(10) . . ?
C5_2 C4_2 N1_2 109.72(10) . . ?
C3_2 C4_2 N1_2 100.30(10) . . ?
C6_3 C1_3 C2_3 121.88(12) . . ?
C6_3 C1_3 N1_2 119.21(11) . . ?
C2_3 C1_3 N1_2 118.91(11) . . ?
C3_3 C2_3 C1_3 117.64(12) . . ?
C3_3 C2_3 C7_3 118.20(11) . . ?
C1_3 C2_3 C7_3 124.04(12) . . ?
C4_3 C3_3 C2_3 121.41(12) . . ?
C5_3 C4_3 C3_3 119.76(13) . . ?
C4_3 C5_3 C6_3 121.50(12) . . ?
C5_3 C6_3 C1_3 117.63(12) . . ?
C5_3 C6_3 C10_3 117.63(11) . . ?
C1_3 C6_3 C10_3 124.58(12) . . ?
C2_3 C7_3 C8_3 110.20(11) . . ?
C2_3 C7_3 C9_3 112.01(12) . . ?
C8_3 C7_3 C9_3 109.69(11) . . ?
C6_3 C10_3 C11_3 112.18(11) . . ?
C6_3 C10_3 C12_3 110.04(11) . . ?
C11_3 C10_3 C12_3 108.70(11) . . ?
C6_4 C1_4 C2_4 117.43(12) . . ?
C6_4 C1_4 Be1_1 123.58(12) . . ?
C2_4 C1_4 Be1_1 118.81(11) . . ?
C3_4 C2_4 C1_4 121.45(12) . . ?
C3_4 C2_4 C7_4 118.91(12) . . ?
C1_4 C2_4 C7_4 119.63(12) . . ?
C4_4 C3_4 C2_4 118.81(12) . . ?
C4_4 C3_4 C8_4 120.01(13) . . ?
C2_4 C3_4 C8_4 121.16(13) . . ?
C3_4 C4_4 C5_4 121.87(13) . . ?
C4_4 C5_4 C6_4 118.70(12) . . ?
C4_4 C5_4 C9_4 120.08(13) . . ?
C6_4 C5_4 C9_4 121.22(13) . . ?
C5_4 C6_4 C1_4 121.69(12) . . ?
C5_4 C6_4 C10_4 118.87(12) . . ?
C1_4 C6_4 C10_4 119.43(12) . . ?

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
C1_4 Be1_1 N1_1 C1_1 36.7(8) . . . . ?
C1_2 Be1_1 N1_1 C1_1 -139.7(7) . . . . ?
N1_1 Be1_1 C1_2 N1_2 -15.38(19) . . . . ?
C1_4 Be1_1 C1_2 N1_2 168.44(12) . . . . ?
N1_1 Be1_1 C1_2 C2_2 166.24(11) . . . . ?
C1_4 Be1_1 C1_2 C2_2 -9.94(18) . . . . ?
N1_2 C1_2 C2_2 C8_2 129.67(11) . . . . ?
Be1_1 C1_2 C2_2 C8_2 -51.68(15) . . . . ?
N1_2 C1_2 C2_2 C7_2 -110.71(12) . . . . ?
Be1_1 C1_2 C2_2 C7_2 67.94(14) . . . . ?
N1_2 C1_2 C2_2 C3_2 9.68(14) . . . . ?
Be1_1 C1_2 C2_2 C3_2 -171.67(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 -17.25(13) . . . . ?
C8_2 C2_2 C3_2 C4_2 -137.21(11) . . . . ?
C7_2 C2_2 C3_2 C4_2 100.18(13) . . . . ?
C2_2 C1_2 N1_2 C1_3 178.27(10) . . . . ?
Be1_1 C1_2 N1_2 C1_3 -0.29(18) . . . . ?
C2_2 C1_2 N1_2 C4_2 1.86(14) . . . . ?
Be1_1 C1_2 N1_2 C4_2 -176.70(10) . . . . ?
C2_2 C3_2 C4_2 C6_2 136.63(11) . . . . ?
C2_2 C3_2 C4_2 C5_2 -99.67(13) . . . . ?
C2_2 C3_2 C4_2 N1_2 17.35(12) . . . . ?
C1_2 N1_2 C4_2 C6_2 -132.64(12) . . . . ?
C1_3 N1_2 C4_2 C6_2 50.81(15) . . . . ?
C1_2 N1_2 C4_2 C5_2 107.46(12) . . . . ?
C1_3 N1_2 C4_2 C5_2 -69.09(13) . . . . ?
C1_2 N1_2 C4_2 C3_2 -12.48(13) . . . . ?
C1_3 N1_2 C4_2 C3_2 170.97(10) . . . . ?
C1_2 N1_2 C1_3 C6_3 -83.42(16) . . . . ?
C4_2 N1_2 C1_3 C6_3 92.85(14) . . . . ?
C1_2 N1_2 C1_3 C2_3 95.74(15) . . . . ?
C4_2 N1_2 C1_3 C2_3 -88.00(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 -3.82(19) . . . . ?
N1_2 C1_3 C2_3 C3_3 177.05(11) . . . . ?
C6_3 C1_3 C2_3 C7_3 172.05(12) . . . . ?
N1_2 C1_3 C2_3 C7_3 -7.08(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.1(2) . . . . ?
C7_3 C2_3 C3_3 C4_3 -176.05(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 3.0(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -2.4(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.2(2) . . . . ?
C4_3 C5_3 C6_3 C10_3 174.37(12) . . . . ?
C2_3 C1_3 C6_3 C5_3 4.39(19) . . . . ?
N1_2 C1_3 C6_3 C5_3 -176.48(11) . . . . ?
C2_3 C1_3 C6_3 C10_3 -170.89(12) . . . . ?
N1_2 C1_3 C6_3 C10_3 8.24(19) . . . . ?
C3_3 C2_3 C7_3 C8_3 65.88(16) . . . . ?
C1_3 C2_3 C7_3 C8_3 -109.97(14) . . . . ?
C3_3 C2_3 C7_3 C9_3 -56.53(16) . . . . ?
C1_3 C2_3 C7_3 C9_3 127.63(14) . . . . ?
C5_3 C6_3 C10_3 C11_3 59.43(16) . . . . ?
C1_3 C6_3 C10_3 C11_3 -125.29(14) . . . . ?
C5_3 C6_3 C10_3 C12_3 -61.71(15) . . . . ?
C1_3 C6_3 C10_3 C12_3 113.57(14) . . . . ?
N1_1 Be1_1 C1_4 C6_4 96.69(15) . . . . ?
C1_2 Be1_1 C1_4 C6_4 -87.10(16) . . . . ?
N1_1 Be1_1 C1_4 C2_4 -78.32(15) . . . . ?
C1_2 Be1_1 C1_4 C2_4 97.89(15) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.23(19) . . . . ?
Be1_1 C1_4 C2_4 C3_4 175.54(12) . . . . ?
C6_4 C1_4 C2_4 C7_4 179.15(12) . . . . ?
Be1_1 C1_4 C2_4 C7_4 -5.54(18) . . . . ?
C1_4 C2_4 C3_4 C4_4 -2.00(19) . . . . ?
C7_4 C2_4 C3_4 C4_4 179.07(12) . . . . ?
C1_4 C2_4 C3_4 C8_4 176.39(12) . . . . ?
C7_4 C2_4 C3_4 C8_4 -2.54(19) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.1(2) . . . . ?
C8_4 C3_4 C4_4 C5_4 -176.27(13) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.5(2) . . . . ?
C3_4 C4_4 C5_4 C9_4 179.48(12) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.38(19) . . . . ?
C9_4 C5_4 C6_4 C1_4 178.66(12) . . . . ?
C4_4 C5_4 C6_4 C10_4 179.03(12) . . . . ?
C9_4 C5_4 C6_4 C10_4 -0.93(19) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.48(19) . . . . ?
Be1_1 C1_4 C6_4 C5_4 -173.59(12) . . . . ?
C2_4 C1_4 C6_4 C10_4 -178.92(12) . . . . ?
Be1_1 C1_4 C6_4 C10_4 6.00(19) . . . . ?



_chemical_name_systematic        2b
_chemical_name_common            (CAAC)BDur(NCS)
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2379135'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.2s (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[(CAAC)(CAACH)Be(NCS)], 2a'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H63 Be N3 S'
_chemical_formula_sum            'C41 H63 Be N3 S'
_chemical_formula_weight         639.01

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.8120(16)
_cell_length_b                   11.110(3)
_cell_length_c                   18.791(3)
_cell_angle_alpha                73.825(10)
_cell_angle_beta                 83.585(9)
_cell_angle_gamma                78.758(16)
_cell_volume                     1926.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.78


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.786
_exptl_crystal_size_mid          0.674
_exptl_crystal_size_min          0.442
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.2900
0.00 -1.00 1.00 0.2900
0.00 1.00 0.00 0.3020
0.00 -1.00 0.00 0.2940
1.00 0.00 1.00 0.3570
-1.00 0.00 -1.00 0.3170
-1.00 1.00 0.00 0.3000
1.00 1.00 1.00 0.3890
-1.00 -1.00 -1.00 0.3640
0.00 1.00 1.00 0.3200
0.00 -1.00 -1.00 0.2540
1.00 0.00 -1.00 0.3370
-1.00 0.00 1.00 0.3420
1.00 1.00 0.00 0.3770
1.00 1.00 -1.00 0.3660
-1.00 -1.00 1.00 0.3740
0.00 0.00 -1.00 0.2210
0.00 0.00 1.00 0.1840
1.00 -1.00 1.00 0.2490

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Nonius FR-591'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CCD
_diffrn_detector_type            Apex2
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            82171
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0513
_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       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.130
_diffrn_reflns_theta_max         26.910
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8278
_reflns_number_gt                7067
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+0.8235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8278
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Be1_1 Be 0.77351(16) 0.66844(15) 0.28582(8) 0.0156(3) Uani 1 1 d . . . . .
N1_1 N 0.84928(11) 0.53697(10) 0.33921(6) 0.0202(2) Uani 1 1 d . . . . .
S1_1 S 0.93674(4) 0.29631(3) 0.43039(2) 0.02917(10) Uani 1 1 d . . . . .
C1_1 C 0.88659(13) 0.43604(12) 0.37777(7) 0.0199(3) Uani 1 1 d . . . . .
C1_2 C 0.81673(12) 0.80335(11) 0.30927(6) 0.0148(2) Uani 1 1 d . . . . .
N1_2 N 0.74050(10) 0.88663(9) 0.34044(5) 0.0138(2) Uani 1 1 d . . . . .
C2_2 C 0.96665(12) 0.82751(12) 0.29806(7) 0.0174(2) Uani 1 1 d . . . . .
C3_2 C 0.95263(13) 0.96238(12) 0.30781(7) 0.0202(3) Uani 1 1 d . . . . .
H3A_2 H 1.032738 0.968933 0.333383 0.024 Uiso 1 1 calc R U . . .
H3AB_2 H 0.949684 1.025808 0.258871 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.81699(12) 0.98610(11) 0.35438(7) 0.0164(2) Uani 1 1 d . . . . .
C5_2 C 1.05107(13) 0.72561(12) 0.35842(7) 0.0215(3) Uani 1 1 d . . . . .
H5A_2 H 1.144440 0.745599 0.357075 0.032 Uiso 1 1 calc R U . . .
H5B_2 H 1.058523 0.641922 0.349187 0.032 Uiso 1 1 calc R U . . .
H5C_2 H 1.003826 0.724609 0.407321 0.032 Uiso 1 1 calc R U . . .
C6_2 C 1.03583(13) 0.81790(14) 0.22226(7) 0.0246(3) Uani 1 1 d . . . . .
H6A_2 H 1.132665 0.830409 0.219272 0.037 Uiso 1 1 calc R U . . .
H6B_2 H 0.985501 0.883463 0.183007 0.037 Uiso 1 1 calc R U . . .
H6C_2 H 1.033643 0.733664 0.215962 0.037 Uiso 1 1 calc R U . . .
C7_2 C 0.83696(14) 0.95916(13) 0.43694(7) 0.0232(3) Uani 1 1 d . . . . .
H7A_2 H 0.889942 1.020084 0.444805 0.035 Uiso 1 1 calc R U . . .
H7B_2 H 0.887951 0.872521 0.455042 0.035 Uiso 1 1 calc R U . . .
H7C_2 H 0.745825 0.967547 0.464078 0.035 Uiso 1 1 calc R U . . .
C8_2 C 0.73941(14) 1.12091(12) 0.32813(8) 0.0250(3) Uani 1 1 d . . . . .
H8A_2 H 0.792630 1.180153 0.337770 0.037 Uiso 1 1 calc R U . . .
H8B_2 H 0.647840 1.128677 0.354884 0.037 Uiso 1 1 calc R U . . .
H8C_2 H 0.727549 1.141123 0.274752 0.037 Uiso 1 1 calc R U . . .
C2_3 C 0.59563(12) 0.88009(11) 0.36870(7) 0.0160(2) Uani 1 1 d . . . . .
C3_3 C 0.57005(13) 0.79572(12) 0.43839(7) 0.0196(3) Uani 1 1 d . . . . .
C4_3 C 0.43152(14) 0.79282(14) 0.46475(8) 0.0250(3) Uani 1 1 d . . . . .
H4_3 H 0.411836 0.736444 0.511440 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.32286(13) 0.86945(14) 0.42487(8) 0.0274(3) Uani 1 1 d . . . . .
H5_3 H 0.229518 0.866518 0.444192 0.033 Uiso 1 1 calc R U . . .
C6_3 C 0.35027(13) 0.95036(13) 0.35680(8) 0.0246(3) Uani 1 1 d . . . . .
H6_3 H 0.274534 1.003027 0.329728 0.029 Uiso 1 1 calc R U . . .
C7_3 C 0.48573(12) 0.95760(12) 0.32623(7) 0.0186(3) Uani 1 1 d . . . . .
C8_3 C 0.68109(14) 0.70557(13) 0.48741(7) 0.0235(3) Uani 1 1 d . . . . .
H8_3 H 0.774728 0.717158 0.462198 0.028 Uiso 1 1 calc R U . . .
C9_3 C 0.66489(16) 0.56649(14) 0.49946(8) 0.0321(3) Uani 1 1 d . . . . .
H9A_3 H 0.745866 0.510071 0.523785 0.048 Uiso 1 1 calc R U . . .
H9B_3 H 0.658246 0.550243 0.451416 0.048 Uiso 1 1 calc R U . . .
H9C_3 H 0.580217 0.550360 0.530881 0.048 Uiso 1 1 calc R U . . .
C10_3 C 0.67358(16) 0.73360(16) 0.56341(8) 0.0334(3) Uani 1 1 d . . . . .
H10A_3 H 0.750566 0.678913 0.592131 0.050 Uiso 1 1 calc R U . . .
H10B_3 H 0.584816 0.716771 0.590230 0.050 Uiso 1 1 calc R U . . .
H10C_3 H 0.680572 0.823013 0.556392 0.050 Uiso 1 1 calc R U . . .
C11_3 C 0.50205(13) 1.04648(12) 0.24932(7) 0.0203(3) Uani 1 1 d . . . . .
H11_3 H 0.603579 1.043084 0.234587 0.024 Uiso 1 1 calc R U . . .
C12_3 C 0.43614(15) 1.18451(13) 0.24763(9) 0.0288(3) Uani 1 1 d . . . . .
H12A_3 H 0.461961 1.241182 0.199961 0.043 Uiso 1 1 calc R U . . .
H12B_3 H 0.469814 1.208482 0.288062 0.043 Uiso 1 1 calc R U . . .
H12C_3 H 0.334598 1.191875 0.253806 0.043 Uiso 1 1 calc R U . . .
C13_3 C 0.43303(14) 1.00821(14) 0.19152(8) 0.0262(3) Uani 1 1 d . . . . .
H13A_3 H 0.443273 1.068828 0.142938 0.039 Uiso 1 1 calc R U . . .
H13B_3 H 0.333913 1.008681 0.206140 0.039 Uiso 1 1 calc R U . . .
H13C_3 H 0.477799 0.922676 0.188556 0.039 Uiso 1 1 calc R U . . .
C1_4 C 0.66894(12) 0.66651(11) 0.21567(6) 0.0162(2) Uani 1 1 d . . . . .
H1_4 H 0.626051 0.756437 0.192444 0.019 Uiso 1 1 calc R U . . .
C2_4 C 0.54932(12) 0.58828(12) 0.24201(7) 0.0184(2) Uani 1 1 d . . . . .
C3_4 C 0.50616(13) 0.58045(13) 0.16747(7) 0.0233(3) Uani 1 1 d . . . . .
H3A_4 H 0.440115 0.657895 0.144977 0.028 Uiso 1 1 calc R U . . .
H3AB_4 H 0.460386 0.505572 0.174927 0.028 Uiso 1 1 calc R U . . .
C4_4 C 0.63962(14) 0.56855(14) 0.11658(7) 0.0245(3) Uani 1 1 d . . . . .
C5_4 C 0.59649(14) 0.45482(12) 0.29183(7) 0.0228(3) Uani 1 1 d . . . . .
H5A_4 H 0.526531 0.401660 0.293954 0.034 Uiso 1 1 calc R U . . .
H5B_4 H 0.607467 0.460467 0.341939 0.034 Uiso 1 1 calc R U . . .
H5C_4 H 0.685663 0.416919 0.271475 0.034 Uiso 1 1 calc R U . . .
C6_4 C 0.42845(14) 0.65482(14) 0.28345(8) 0.0257(3) Uani 1 1 d . . . . .
H6A_4 H 0.354842 0.602818 0.297694 0.039 Uiso 1 1 calc R U . . .
H6B_4 H 0.391567 0.738064 0.251148 0.039 Uiso 1 1 calc R U . . .
H6C_4 H 0.461359 0.666295 0.328089 0.039 Uiso 1 1 calc R U . . .
C7_4 C 0.69282(16) 0.43121(16) 0.11249(9) 0.0348(4) Uani 1 1 d . . . . .
H7A_4 H 0.779583 0.427715 0.081171 0.052 Uiso 1 1 calc R U . . .
H7B_4 H 0.622835 0.401848 0.091158 0.052 Uiso 1 1 calc R U . . .
H7C_4 H 0.710050 0.376311 0.162527 0.052 Uiso 1 1 calc R U . . .
N22_4 N 0.74010(11) 0.61100(10) 0.15529(6) 0.0182(2) Uani 1 1 d . . . . .
C8_4 C 0.61231(18) 0.64816(18) 0.03677(8) 0.0386(4) Uani 1 1 d . . . . .
H8A_4 H 0.700971 0.652187 0.007226 0.058 Uiso 1 1 calc R U . . .
H8B_4 H 0.565861 0.734388 0.037384 0.058 Uiso 1 1 calc R U . . .
H8C_4 H 0.552676 0.608662 0.014794 0.058 Uiso 1 1 calc R U . . .
C23_5 C 0.86435(13) 0.65092(12) 0.11628(6) 0.0180(2) Uani 1 1 d . . . . .
C24_5 C 0.99113(14) 0.56257(12) 0.12383(7) 0.0210(3) Uani 1 1 d . . . . .
C25_5 C 1.11242(14) 0.59871(13) 0.08449(8) 0.0258(3) Uani 1 1 d . . . . .
H25_5 H 1.196152 0.538224 0.088790 0.031 Uiso 1 1 calc R U . . .
C26_5 C 1.11365(14) 0.71992(14) 0.03959(8) 0.0265(3) Uani 1 1 d . . . . .
H26_5 H 1.196936 0.742864 0.012922 0.032 Uiso 1 1 calc R U . . .
C27_5 C 0.99170(14) 0.80752(13) 0.03399(7) 0.0233(3) Uani 1 1 d . . . . .
H27_5 H 0.992892 0.891860 0.004161 0.028 Uiso 1 1 calc R U . . .
C28_5 C 0.86721(13) 0.77605(12) 0.07070(7) 0.0194(3) Uani 1 1 d . . . . .
C29_5 C 1.00547(15) 0.43059(13) 0.17735(8) 0.0265(3) Uani 1 1 d . . . . .
H29_5 H 0.912638 0.419147 0.203672 0.032 Uiso 1 1 calc R U . . .
C30_5 C 1.05400(18) 0.32405(15) 0.13804(10) 0.0384(4) Uani 1 1 d . . . . .
H30A_5 H 1.053156 0.241273 0.174156 0.058 Uiso 1 1 calc R U . . .
H30B_5 H 1.148677 0.329055 0.115868 0.058 Uiso 1 1 calc R U . . .
H30C_5 H 0.991104 0.333884 0.099023 0.058 Uiso 1 1 calc R U . . .
C31_5 C 1.10933(15) 0.41796(15) 0.23530(8) 0.0331(3) Uani 1 1 d . . . . .
H31A_5 H 1.108628 0.337238 0.273390 0.050 Uiso 1 1 calc R U . . .
H31B_5 H 1.082787 0.488698 0.258464 0.050 Uiso 1 1 calc R U . . .
H31C_5 H 1.202959 0.419882 0.211073 0.050 Uiso 1 1 calc R U . . .
C32_5 C 0.74120(13) 0.88286(13) 0.06025(7) 0.0222(3) Uani 1 1 d . . . . .
H32_5 H 0.656843 0.844840 0.082637 0.027 Uiso 1 1 calc R U . . .
C33_5 C 0.71915(16) 0.94760(16) -0.02210(8) 0.0340(3) Uani 1 1 d . . . . .
H33A_5 H 0.628449 1.003839 -0.026982 0.051 Uiso 1 1 calc R U . . .
H33B_5 H 0.721985 0.882696 -0.048703 0.051 Uiso 1 1 calc R U . . .
H33C_5 H 0.792937 0.997622 -0.043240 0.051 Uiso 1 1 calc R U . . .
C34_5 C 0.75493(14) 0.98222(13) 0.10016(8) 0.0261(3) Uani 1 1 d . . . . .
H34A_5 H 0.675495 1.052046 0.090183 0.039 Uiso 1 1 calc R U . . .
H34B_5 H 0.841461 1.015478 0.082129 0.039 Uiso 1 1 calc R U . . .
H34C_5 H 0.756645 0.942773 0.153716 0.039 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
Be1_1 N1_1 1.6186(19) . ?
Be1_1 C1_4 1.7655(19) . ?
Be1_1 C1_2 1.811(2) . ?
N1_1 C1_1 1.1674(17) . ?
S1_1 C1_1 1.6080(14) . ?
C1_2 N1_2 1.3011(15) . ?
C1_2 C2_2 1.5276(16) . ?
N1_2 C2_3 1.4690(15) . ?
N1_2 C4_2 1.5432(15) . ?
C2_2 C6_2 1.5302(17) . ?
C2_2 C3_2 1.5378(18) . ?
C2_2 C5_2 1.5437(17) . ?
C3_2 C4_2 1.5291(17) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C8_2 1.5145(17) . ?
C4_2 C7_2 1.5235(17) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C2_3 C7_3 1.4103(17) . ?
C2_3 C3_3 1.4111(18) . ?
C3_3 C4_3 1.3970(17) . ?
C3_3 C8_3 1.5242(19) . ?
C4_3 C5_3 1.376(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.376(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.3958(17) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C11_3 1.5179(18) . ?
C8_3 C9_3 1.535(2) . ?
C8_3 C10_3 1.5355(19) . ?
C8_3 H8_3 1.0000 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 C13_3 1.5339(18) . ?
C11_3 C12_3 1.5368(18) . ?
C11_3 H11_3 1.0000 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 H13A_3 0.9800 . ?
C13_3 H13B_3 0.9800 . ?
C13_3 H13C_3 0.9800 . ?
C1_4 N22_4 1.4833(15) . ?
C1_4 C2_4 1.5512(16) . ?
C1_4 H1_4 1.0000 . ?
C2_4 C6_4 1.5271(17) . ?
C2_4 C5_4 1.5314(18) . ?
C2_4 C3_4 1.5373(17) . ?
C3_4 C4_4 1.5394(18) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 N22_4 1.5020(16) . ?
C4_4 C7_4 1.534(2) . ?
C4_4 C8_4 1.537(2) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
N22_4 C23_5 1.4319(15) . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C23_5 C28_5 1.4189(18) . ?
C23_5 C24_5 1.4202(18) . ?
C24_5 C25_5 1.3958(18) . ?
C24_5 C29_5 1.5201(19) . ?
C25_5 C26_5 1.377(2) . ?
C25_5 H25_5 0.9500 . ?
C26_5 C27_5 1.381(2) . ?
C26_5 H26_5 0.9500 . ?
C27_5 C28_5 1.3908(18) . ?
C27_5 H27_5 0.9500 . ?
C28_5 C32_5 1.5256(18) . ?
C29_5 C31_5 1.533(2) . ?
C29_5 C30_5 1.537(2) . ?
C29_5 H29_5 1.0000 . ?
C30_5 H30A_5 0.9800 . ?
C30_5 H30B_5 0.9800 . ?
C30_5 H30C_5 0.9800 . ?
C31_5 H31A_5 0.9800 . ?
C31_5 H31B_5 0.9800 . ?
C31_5 H31C_5 0.9800 . ?
C32_5 C34_5 1.5300(19) . ?
C32_5 C33_5 1.5339(18) . ?
C32_5 H32_5 1.0000 . ?
C33_5 H33A_5 0.9800 . ?
C33_5 H33B_5 0.9800 . ?
C33_5 H33C_5 0.9800 . ?
C34_5 H34A_5 0.9800 . ?
C34_5 H34B_5 0.9800 . ?
C34_5 H34C_5 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
N1_1 Be1_1 C1_4 120.70(11) . . ?
N1_1 Be1_1 C1_2 110.19(10) . . ?
C1_4 Be1_1 C1_2 129.10(10) . . ?
C1_1 N1_1 Be1_1 170.42(12) . . ?
N1_1 C1_1 S1_1 179.29(12) . . ?
N1_2 C1_2 C2_2 108.96(10) . . ?
N1_2 C1_2 Be1_1 130.66(10) . . ?
C2_2 C1_2 Be1_1 120.24(10) . . ?
C1_2 N1_2 C2_3 123.28(10) . . ?
C1_2 N1_2 C4_2 115.48(9) . . ?
C2_3 N1_2 C4_2 120.89(9) . . ?
C1_2 C2_2 C6_2 113.30(10) . . ?
C1_2 C2_2 C3_2 103.37(10) . . ?
C6_2 C2_2 C3_2 111.89(11) . . ?
C1_2 C2_2 C5_2 107.59(10) . . ?
C6_2 C2_2 C5_2 107.99(10) . . ?
C3_2 C2_2 C5_2 112.67(10) . . ?
C4_2 C3_2 C2_2 106.82(10) . . ?
C4_2 C3_2 H3A_2 110.4 . . ?
C2_2 C3_2 H3A_2 110.4 . . ?
C4_2 C3_2 H3AB_2 110.4 . . ?
C2_2 C3_2 H3AB_2 110.4 . . ?
H3A_2 C3_2 H3AB_2 108.6 . . ?
C8_2 C4_2 C7_2 108.06(10) . . ?
C8_2 C4_2 C3_2 112.23(11) . . ?
C7_2 C4_2 C3_2 113.66(10) . . ?
C8_2 C4_2 N1_2 112.74(10) . . ?
C7_2 C4_2 N1_2 110.22(10) . . ?
C3_2 C4_2 N1_2 99.85(9) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_3 C2_3 C3_3 121.49(11) . . ?
C7_3 C2_3 N1_2 119.80(11) . . ?
C3_3 C2_3 N1_2 118.71(11) . . ?
C4_3 C3_3 C2_3 117.69(12) . . ?
C4_3 C3_3 C8_3 116.80(12) . . ?
C2_3 C3_3 C8_3 125.50(11) . . ?
C5_3 C4_3 C3_3 121.73(13) . . ?
C5_3 C4_3 H4_3 119.1 . . ?
C3_3 C4_3 H4_3 119.1 . . ?
C4_3 C5_3 C6_3 119.56(12) . . ?
C4_3 C5_3 H5_3 120.2 . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C5_3 C6_3 C7_3 122.15(13) . . ?
C5_3 C6_3 H6_3 118.9 . . ?
C7_3 C6_3 H6_3 118.9 . . ?
C6_3 C7_3 C2_3 117.35(12) . . ?
C6_3 C7_3 C11_3 117.11(11) . . ?
C2_3 C7_3 C11_3 125.53(11) . . ?
C3_3 C8_3 C9_3 110.97(11) . . ?
C3_3 C8_3 C10_3 111.33(12) . . ?
C9_3 C8_3 C10_3 108.70(11) . . ?
C3_3 C8_3 H8_3 108.6 . . ?
C9_3 C8_3 H8_3 108.6 . . ?
C10_3 C8_3 H8_3 108.6 . . ?
C8_3 C9_3 H9A_3 109.5 . . ?
C8_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C8_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C8_3 C10_3 H10A_3 109.5 . . ?
C8_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C8_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C7_3 C11_3 C13_3 111.67(11) . . ?
C7_3 C11_3 C12_3 111.57(11) . . ?
C13_3 C11_3 C12_3 107.47(11) . . ?
C7_3 C11_3 H11_3 108.7 . . ?
C13_3 C11_3 H11_3 108.7 . . ?
C12_3 C11_3 H11_3 108.7 . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C11_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C11_3 C13_3 H13A_3 109.5 . . ?
C11_3 C13_3 H13B_3 109.5 . . ?
H13A_3 C13_3 H13B_3 109.5 . . ?
C11_3 C13_3 H13C_3 109.5 . . ?
H13A_3 C13_3 H13C_3 109.5 . . ?
H13B_3 C13_3 H13C_3 109.5 . . ?
N22_4 C1_4 C2_4 101.15(9) . . ?
N22_4 C1_4 Be1_1 116.62(10) . . ?
C2_4 C1_4 Be1_1 115.56(10) . . ?
N22_4 C1_4 H1_4 107.6 . . ?
C2_4 C1_4 H1_4 107.6 . . ?
Be1_1 C1_4 H1_4 107.6 . . ?
C6_4 C2_4 C5_4 107.91(11) . . ?
C6_4 C2_4 C3_4 111.29(11) . . ?
C5_4 C2_4 C3_4 110.50(10) . . ?
C6_4 C2_4 C1_4 112.65(10) . . ?
C5_4 C2_4 C1_4 113.34(10) . . ?
C3_4 C2_4 C1_4 101.09(10) . . ?
C2_4 C3_4 C4_4 107.21(10) . . ?
C2_4 C3_4 H3A_4 110.3 . . ?
C4_4 C3_4 H3A_4 110.3 . . ?
C2_4 C3_4 H3AB_4 110.3 . . ?
C4_4 C3_4 H3AB_4 110.3 . . ?
H3A_4 C3_4 H3AB_4 108.5 . . ?
N22_4 C4_4 C7_4 110.09(11) . . ?
N22_4 C4_4 C8_4 115.60(11) . . ?
C7_4 C4_4 C8_4 106.54(12) . . ?
N22_4 C4_4 C3_4 101.91(10) . . ?
C7_4 C4_4 C3_4 112.36(11) . . ?
C8_4 C4_4 C3_4 110.48(12) . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_4 C6_4 H6A_4 109.5 . . ?
C2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C23_5 N22_4 C1_4 121.10(9) . . ?
C23_5 N22_4 C4_4 120.37(10) . . ?
C1_4 N22_4 C4_4 111.71(9) . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C28_5 C23_5 C24_5 118.09(11) . . ?
C28_5 C23_5 N22_4 122.87(11) . . ?
C24_5 C23_5 N22_4 119.03(11) . . ?
C25_5 C24_5 C23_5 119.80(12) . . ?
C25_5 C24_5 C29_5 116.82(12) . . ?
C23_5 C24_5 C29_5 123.25(11) . . ?
C26_5 C25_5 C24_5 121.60(13) . . ?
C26_5 C25_5 H25_5 119.2 . . ?
C24_5 C25_5 H25_5 119.2 . . ?
C25_5 C26_5 C27_5 118.85(12) . . ?
C25_5 C26_5 H26_5 120.6 . . ?
C27_5 C26_5 H26_5 120.6 . . ?
C26_5 C27_5 C28_5 122.01(13) . . ?
C26_5 C27_5 H27_5 119.0 . . ?
C28_5 C27_5 H27_5 119.0 . . ?
C27_5 C28_5 C23_5 119.59(12) . . ?
C27_5 C28_5 C32_5 116.30(12) . . ?
C23_5 C28_5 C32_5 124.08(11) . . ?
C24_5 C29_5 C31_5 109.98(12) . . ?
C24_5 C29_5 C30_5 112.75(12) . . ?
C31_5 C29_5 C30_5 108.75(12) . . ?
C24_5 C29_5 H29_5 108.4 . . ?
C31_5 C29_5 H29_5 108.4 . . ?
C30_5 C29_5 H29_5 108.4 . . ?
C29_5 C30_5 H30A_5 109.5 . . ?
C29_5 C30_5 H30B_5 109.5 . . ?
H30A_5 C30_5 H30B_5 109.5 . . ?
C29_5 C30_5 H30C_5 109.5 . . ?
H30A_5 C30_5 H30C_5 109.5 . . ?
H30B_5 C30_5 H30C_5 109.5 . . ?
C29_5 C31_5 H31A_5 109.5 . . ?
C29_5 C31_5 H31B_5 109.5 . . ?
H31A_5 C31_5 H31B_5 109.5 . . ?
C29_5 C31_5 H31C_5 109.5 . . ?
H31A_5 C31_5 H31C_5 109.5 . . ?
H31B_5 C31_5 H31C_5 109.5 . . ?
C28_5 C32_5 C34_5 111.15(11) . . ?
C28_5 C32_5 C33_5 111.80(11) . . ?
C34_5 C32_5 C33_5 109.68(12) . . ?
C28_5 C32_5 H32_5 108.0 . . ?
C34_5 C32_5 H32_5 108.0 . . ?
C33_5 C32_5 H32_5 108.0 . . ?
C32_5 C33_5 H33A_5 109.5 . . ?
C32_5 C33_5 H33B_5 109.5 . . ?
H33A_5 C33_5 H33B_5 109.5 . . ?
C32_5 C33_5 H33C_5 109.5 . . ?
H33A_5 C33_5 H33C_5 109.5 . . ?
H33B_5 C33_5 H33C_5 109.5 . . ?
C32_5 C34_5 H34A_5 109.5 . . ?
C32_5 C34_5 H34B_5 109.5 . . ?
H34A_5 C34_5 H34B_5 109.5 . . ?
C32_5 C34_5 H34C_5 109.5 . . ?
H34A_5 C34_5 H34C_5 109.5 . . ?
H34B_5 C34_5 H34C_5 109.5 . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.042



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CoCz087_CoCz_a
_database_code_depnum_ccdc_archive 'CCDC 2379141'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT042_CoCz087_CoCz_a      
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: 93:7 overlap of (CAAC)(CAACH)BeOCP and (CAAC)(CAACH)BeBr
;
_vrf_PLAT077_CoCz087_CoCz_a      
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: 93:7 overlap of (CAAC)(CAACH)BeOCP and (CAAC)(CAACH)BeBr
;
_vrf_PLAT911_CoCz087_CoCz_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         48 Report
RESPONSE: reflections affected by beamstop or removed as outliers
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-07-01
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         
'0.93 [C41 H63 Be N2 O P], 0.07 [C40 H63 Be N2 Br]'
_chemical_formula_sum            'C40.93 H63 Be Br0.07 N2 O0.93 P0.93'
_chemical_formula_weight         641.30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   9.8175(2)
_cell_length_b                   11.1664(3)
_cell_length_c                   18.8250(4)
_cell_angle_alpha                73.555(2)
_cell_angle_beta                 83.483(2)
_cell_angle_gamma                78.427(2)
_cell_volume                     1935.52(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18483
_cell_measurement_theta_min      4.1860
_cell_measurement_theta_max      73.7790

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             701
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0390
1 0 0 0.0644
0 0 -1 0.0013
0 0 1 0.0195
-1 0 1 0.0387
0 -1 1 0.0285
0 -1 0 0.0278
0 1 0 0.0345
1 -1 -1 0.0453

_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.982
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -95.00 -60.00   0.50    2.11    --  -46.00 -47.00 163.48   70
  2  ω   -103.00 -68.00   0.50    2.11    --  -54.00 -48.00  78.55   70
  3  ω     16.00  66.00   0.50    2.11    --   58.60 -95.00   0.00  100
  4  ω   -110.00 -75.00   0.50    2.11    --  -62.00 -51.00 -15.65   70
  5  ω   -114.00 -79.00   0.50    2.11    --  -66.00 -52.00-102.46   70
  6  ω   -117.00 -84.00   0.50    2.11    --  -70.00 -57.00-112.38   66
  7  ω   -117.00 -83.00   0.50    2.11    --  -70.00 -55.00 -54.63   68
  8  ω   -118.00 -83.00   0.50    2.11    --  -70.00 -54.00  68.59   70
  9  ω    -92.00 -31.00   0.50    2.11    --  -76.30 112.00  90.00  122
 10  ω    -92.00 -31.00   0.50    2.11    --  -76.30 112.00 -90.00  122
 11  ω   -130.00 -92.00   0.50    2.11    --  -79.50 -43.00 -49.61   76
 12  ω   -128.00 -93.00   0.50    2.11    --  -79.50 -50.00 166.84   70
 13  ω   -104.00 -33.00   0.50    2.11    --  -79.50 133.00 -17.73  142
 14  ω   -126.00 -91.00   0.50    2.11    --  -79.50 -59.00-156.33   70
 15  ω    -98.00 -33.00   0.50    2.11    --  -79.50 119.00 158.39  130
 16  ω   -130.00 -91.00   0.50    2.11    --  -79.50 -40.00  44.47   78
 17  ω   -126.00 -93.00   0.50    2.11    --  -79.50-120.00 156.91   66
 18  ω     36.00  98.00   0.50    2.11    --   82.00-115.00 -52.78  124
 19  ω     40.00  90.00   0.50    2.11    --   82.35 -95.00-180.00  100
 20  ω     40.00  90.00   0.50    2.11    --   82.35 -95.00  60.00  100
 21  ω     37.00  93.00   0.50    2.11    --   82.35-112.00-150.00  112
 22  ω     40.00  90.00   0.50    2.11    --   82.35 -95.00   0.00  100
 23  ω     37.00  93.00   0.50    2.11    --   82.35-112.00-120.00  112
 24  ω     46.00 133.00   0.50    2.11    --   82.35  15.00 -30.00  174
 25  ω     40.00  90.00   0.50    2.11    --   82.35 -95.00 -60.00  100
 26  ω     37.00  93.00   0.50    2.11    --   82.35-112.00   0.00  112
 27  ω     37.00  93.00   0.50    2.11    --   82.35-112.00  60.00  112
 28  ω     46.00 133.00   0.50    2.11    --   82.35  15.00 150.00  174
 29  ω     37.00  93.00   0.50    2.11    --   82.35-112.00  90.00  112
 30  ω     37.00  93.00   0.50    2.11    --   82.35-112.00 -30.00  112
 31  ω     40.00  90.00   0.50    2.11    --   82.35 -95.00-150.00  100
 32  ω     97.00 132.00   0.50    2.11    --   85.25 125.00-101.30   70
 33  ω     44.00  90.00   0.50    2.11    --   85.25 -91.00 -47.75   92
 34  ω     96.00 138.00   0.50    2.11    --   85.25  31.00 -67.56   84
 35  ω     91.00 132.00   0.50    2.11    --   85.25 136.00-147.12   82
 36  ω     39.00  97.00   0.50    2.11    --   85.25-115.00 141.22  116
 37  ω     67.00 136.00   0.50    2.11    --   85.25  18.00 -92.44  138
 38  ω     99.00 130.00   0.50    2.11    --   85.25  63.00-166.24   62
 39  ω     73.00 137.00   0.50    2.11    --   85.25  21.00-155.12  128
 40  ω     39.00  98.00   0.50    2.11    --   85.25-117.00  -7.41  118
 41  ω     42.00  93.00   0.50    2.11    --   85.25 -98.00 150.68  102
 42  ω     40.00 109.00   0.50    2.11    --   85.25-140.00  60.04  138
 43  ω     44.00  91.00   0.50    2.11    --   85.25 -92.00  25.67   94
 44  ω     39.00 108.00   0.50    2.11    --   85.25-139.00-156.70  138
 45  ω     97.00 131.00   0.50    2.11    --   85.25  61.00 113.78   68
 46  ω     41.00  92.00   0.50    2.11    --   85.25-100.00   9.43  102
 47  ω     43.00  92.00   0.50    2.11    --   85.25 -94.00-124.40   98
 48  ω     98.00 132.00   0.50    2.11    --   85.25 122.00 109.38   68
 49  ω     98.00 132.00   0.50    2.11    --   85.25 123.00 -15.84   68
 50  ω     97.00 136.00   0.50    2.11    --   85.25  39.00  22.95   78
 51  ω     39.00 100.00   0.50    2.11    --   85.25-123.00 -73.29  122
 52  ω     43.00  92.00   0.50    2.11    --   85.25 -94.00  93.09   98
 53  ω     25.00  54.00   0.50    2.11    --   14.00  61.00-126.70   58
 54  ω     30.00  56.00   0.50    2.11    --   18.00  60.00 -34.16   52
 55  ω     34.00  60.00   0.50    2.11    --   22.00  57.00  18.58   52
 56  ω     34.00  60.00   0.50    2.11    --   22.00  58.00  50.39   52
 57  ω    -79.00 -44.00   0.50    2.11    --  -30.00 -48.00  90.46   70
 58  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -56.00  31.92   70
 59  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -57.00 175.97   70
 60  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -58.00-143.63   70
 61  ω   -122.00 -87.00   0.50    2.11    --  -74.00 -52.00 158.66   70
 62  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -56.00 129.51   70
 63  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -57.00 -66.78   70
 64  ω   -120.00 -86.00   0.50    2.11    --  -74.00 -59.00  22.19   68
 65  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -56.00 139.10   70
 66  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -55.00 117.17   70
 67  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -58.00  58.61   70
 68  ω   -121.00 -86.00   0.50    2.11    --  -74.00 -58.00 -23.01   70
 69  ω   -129.00 -89.00   0.50    2.11    --  -78.00 -38.00  71.19   80
 70  ω   -125.00 -91.00   0.50    2.11    --  -79.50 -60.00  12.02   68
 71  ω   -130.00 -91.00   0.50    2.11    --  -79.50 -40.00  27.32   78
 72  ω   -102.00 -33.00   0.50    2.11    --  -79.50 132.00-161.86  138
 73  ω   -126.00 -91.00   0.50    2.11    --  -79.50-125.00-161.81   70
 74  ω   -125.00 -91.00   0.50    2.11    --  -79.50 -61.00 -63.94   68
 75  ω   -126.00 -92.00   0.50    2.11    --  -79.50-123.00  47.64   68
 76  ω   -125.00 -91.00   0.50    2.11    --  -79.50 -60.00-116.96   68
 77  ω   -125.00 -91.00   0.50    2.11    --  -79.50 -61.00 -85.25   68
 78  ω   -130.00 -91.00   0.50    2.11    --  -79.50 -41.00  64.08   78
 79  ω   -127.00 -90.00   0.50    2.11    --  -79.50-127.00 -48.16   74
 80  ω   -126.00 -88.00   0.50    2.11    --  -79.50-131.00  39.34   76
 81  ω   -124.00 -94.00   0.50    2.11    --  -79.50 -64.00 161.70   60
 82  ω   -125.00 -91.00   0.50    2.11    --  -79.50 -60.00-127.00   68
 83  ω   -125.00 -90.00   0.50    2.11    --  -79.50 -62.00 -32.75   70
 84  ω   -127.00 -89.00   0.50    2.11    --  -79.50-128.00-100.00   76
 85  ω   -124.00 -94.00   0.50    2.11    --  -79.50 -64.00 121.76   60
 86  ω     46.00 133.00   0.50    2.11    --   82.35  15.00  30.00  174
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0453849000
_diffrn_orient_matrix_UB_12      -0.1306585000
_diffrn_orient_matrix_UB_13      0.0254838000
_diffrn_orient_matrix_UB_21      -0.1131882000
_diffrn_orient_matrix_UB_22      0.0492093000
_diffrn_orient_matrix_UB_23      0.0537039000
_diffrn_orient_matrix_UB_31      -0.1043020000
_diffrn_orient_matrix_UB_32      0.0432097000
_diffrn_orient_matrix_UB_33      -0.0614303000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            62272
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.194
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7274
_reflns_number_gt                5603
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_refine_special_details          
;
 One reflection was removed from refinement as outliers (4 0 0). The compound 
 was modelled as a 93:7 mixture of (CAAC)(CAACH)BeOCP and the starting 
 material (CAAC)(CAACH)BeBr. The ADPs of the disordered parts (RESI 1 MAIN 
 and RESI 21/22 FLIP) were restrained with SIMU 0.005 and SIMU 0.007, 
 respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0765P)²+0.5159P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7274
_refine_ls_number_parameters     470
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1_1 Be 0.2233(2) 0.3347(2) 0.71237(13) 0.0257(5) Uani 1 1 d . U . . .
O1_1 O 0.14307(17) 0.45319(19) 0.66037(10) 0.0367(4) Uani 0.9334(13) 1 d . U P
A 1
C1_1 C 0.1115(7) 0.5676(4) 0.6219(4) 0.0413(11) Uani 0.9334(13) 1 d . U P A 1
P1_1 P 0.06978(6) 0.70322(5) 0.57365(3) 0.04154(18) Uani 0.9334(13) 1 d . U P A
1
Br1_1 Br 0.1299(10) 0.5259(8) 0.6315(6) 0.0450(18) Uani 0.0666(13) 1 d . U P A
2
C1_2 C 0.18139(16) 0.19936(16) 0.68978(9) 0.0234(3) Uani 1 1 d . . . . .
N1_2 N 0.25902(13) 0.11422(13) 0.66063(7) 0.0221(3) Uani 1 1 d . . . . .
C2_2 C 0.03119(17) 0.17587(17) 0.70043(10) 0.0283(4) Uani 1 1 d . . . . .
C4_2 C 0.18361(17) 0.01459(16) 0.64739(10) 0.0259(4) Uani 1 1 d . . . . .
C3_21 C 0.04613(19) 0.04023(19) 0.69271(12) 0.0298(4) Uani 0.9334(13) 1 d . U P
A 1
H3A_21 H 0.047981 -0.021573 0.742230 0.036 Uiso 0.9334(13) 1 calc R U P A 1
H3AB_21 H -0.033037 0.032884 0.666931 0.036 Uiso 0.9334(13) 1 calc R U P A 1
C7_21 C 0.1660(2) 0.0393(2) 0.56501(11) 0.0325(4) Uani 0.9334(13) 1 d . U P A 1
H7A_21 H 0.116133 0.126053 0.545650 0.049 Uiso 0.9334(13) 1 calc R U P A 1
H7B_21 H 0.112629 -0.021018 0.557544 0.049 Uiso 0.9334(13) 1 calc R U P A 1
H7C_21 H 0.257813 0.028955 0.538724 0.049 Uiso 0.9334(13) 1 calc R U P A 1
C8_21 C 0.2602(2) -0.12017(19) 0.67586(13) 0.0357(5) Uani 0.9334(13) 1 d . U P
A 1
H8A_21 H 0.207323 -0.179352 0.666581 0.054 Uiso 0.9334(13) 1 calc R U P A 1
H8B_21 H 0.270128 -0.138699 0.729296 0.054 Uiso 0.9334(13) 1 calc R U P A 1
H8C_21 H 0.352651 -0.129566 0.650125 0.054 Uiso 0.9334(13) 1 calc R U P A 1
C3_22 C 0.041(3) 0.087(3) 0.6405(18) 0.031(3) Uani 0.0666(13) 1 d . U P A 2
H3A_22 H -0.028126 0.029374 0.654845 0.037 Uiso 0.0666(13) 1 calc R U P A 2
H3AB_22 H 0.027047 0.140216 0.589204 0.037 Uiso 0.0666(13) 1 calc R U P A 2
C7_22 C 0.252(3) -0.026(3) 0.5763(17) 0.034(4) Uani 0.0666(13) 1 d . U P A 2
H7A_22 H 0.198373 -0.082221 0.564586 0.052 Uiso 0.0666(13) 1 calc R U P A 2
H7B_22 H 0.347980 -0.071065 0.585537 0.052 Uiso 0.0666(13) 1 calc R U P A 2
H7C_22 H 0.253916 0.049472 0.534382 0.052 Uiso 0.0666(13) 1 calc R U P A 2
C8_22 C 0.201(3) -0.101(3) 0.7166(18) 0.034(4) Uani 0.0666(13) 1 d . U P A 2
H8A_22 H 0.135352 -0.156082 0.716634 0.051 Uiso 0.0666(13) 1 calc R U P A 2
H8B_22 H 0.183011 -0.071001 0.761587 0.051 Uiso 0.0666(13) 1 calc R U P A 2
H8C_22 H 0.296613 -0.148225 0.715423 0.051 Uiso 0.0666(13) 1 calc R U P A 2
C5_2 C -0.05297(19) 0.27719(19) 0.63968(11) 0.0351(4) Uani 1 1 d . . . . .
H5A_2 H -0.007022 0.275712 0.590843 0.053 Uiso 1 1 calc R U . . .
H5B_2 H -0.058080 0.361148 0.647484 0.053 Uiso 1 1 calc R U . . .
H5C_2 H -0.147282 0.259117 0.642101 0.053 Uiso 1 1 calc R U . . .
C6_2 C -0.03867(19) 0.1858(2) 0.77579(11) 0.0386(5) Uani 1 1 d . . . . .
H6A_2 H -0.039528 0.270650 0.781199 0.058 Uiso 1 1 calc R U . . .
H6B_2 H 0.013227 0.122064 0.815326 0.058 Uiso 1 1 calc R U . . .
H6C_2 H -0.134536 0.170890 0.779192 0.058 Uiso 1 1 calc R U . . .
C1_3 C 0.40424(16) 0.11946(16) 0.63267(9) 0.0245(4) Uani 1 1 d . . . . .
C2_3 C 0.43005(18) 0.20180(18) 0.56248(10) 0.0296(4) Uani 1 1 d . . . . .
C3_3 C 0.56903(19) 0.2030(2) 0.53620(11) 0.0366(5) Uani 1 1 d . . . . .
H3_3 H 0.589042 0.258443 0.489269 0.044 Uiso 1 1 calc R U . . .
C4_3 C 0.67745(19) 0.1262(2) 0.57633(12) 0.0400(5) Uani 1 1 d . . . . .
H4_3 H 0.770878 0.127744 0.556858 0.048 Uiso 1 1 calc R U . . .
C5_3 C 0.64983(18) 0.0472(2) 0.64472(12) 0.0363(5) Uani 1 1 d . . . . .
H5_3 H 0.725499 -0.005364 0.672071 0.044 Uiso 1 1 calc R U . . .
C6_3 C 0.51426(17) 0.04160(17) 0.67544(10) 0.0280(4) Uani 1 1 d . . . . .
C7_3 C 0.3195(2) 0.29173(19) 0.51338(10) 0.0352(4) Uani 1 1 d . . . . .
H7_3 H 0.225846 0.279995 0.538438 0.042 Uiso 1 1 calc R U . . .
C8_3 C 0.3272(2) 0.2647(2) 0.43729(11) 0.0487(6) Uani 1 1 d . . . . .
H8A_3 H 0.248369 0.317646 0.409239 0.073 Uiso 1 1 calc R U . . .
H8B_3 H 0.323665 0.175009 0.444210 0.073 Uiso 1 1 calc R U . . .
H8C_3 H 0.414623 0.284189 0.409885 0.073 Uiso 1 1 calc R U . . .
C9_3 C 0.3345(3) 0.4306(2) 0.50164(12) 0.0488(5) Uani 1 1 d . . . . .
H9A_3 H 0.420596 0.446502 0.471601 0.073 Uiso 1 1 calc R U . . .
H9B_3 H 0.337849 0.446862 0.549866 0.073 Uiso 1 1 calc R U . . .
H9C_3 H 0.254634 0.487018 0.475978 0.073 Uiso 1 1 calc R U . . .
C10_3 C 0.49786(18) -0.04569(17) 0.75285(10) 0.0300(4) Uani 1 1 d . . . . .
H10_3 H 0.396221 -0.040885 0.767646 0.036 Uiso 1 1 calc R U . . .
C11_3 C 0.5674(2) -0.0070(2) 0.80988(11) 0.0379(5) Uani 1 1 d . . . . .
H11A_3 H 0.667135 -0.010973 0.795990 0.057 Uiso 1 1 calc R U . . .
H11B_3 H 0.554535 -0.065066 0.859078 0.057 Uiso 1 1 calc R U . . .
H11C_3 H 0.524904 0.079755 0.811008 0.057 Uiso 1 1 calc R U . . .
C12_3 C 0.5624(2) -0.18437(19) 0.75637(13) 0.0431(5) Uani 1 1 d . . . . .
H12A_3 H 0.528041 -0.209229 0.716706 0.065 Uiso 1 1 calc R U . . .
H12B_3 H 0.536282 -0.239238 0.804582 0.065 Uiso 1 1 calc R U . . .
H12C_3 H 0.664073 -0.193077 0.750049 0.065 Uiso 1 1 calc R U . . .
C1_4 C 0.32728(17) 0.33582(16) 0.78251(9) 0.0253(4) Uani 1 1 d . . . . .
H1_4 H 0.371126 0.246031 0.805335 0.030 Uiso 1 1 calc R U . . .
N1_4 N 0.25680(15) 0.38986(14) 0.84356(8) 0.0274(3) Uani 1 1 d . . . . .
C2_4 C 0.44619(18) 0.41413(17) 0.75589(10) 0.0276(4) Uani 1 1 d . . . . .
C3_4 C 0.48974(19) 0.42185(19) 0.82992(11) 0.0343(4) Uani 1 1 d . . . . .
H3A_4 H 0.533971 0.497180 0.822160 0.041 Uiso 1 1 calc R U . . .
H3AB_4 H 0.557454 0.345179 0.851949 0.041 Uiso 1 1 calc R U . . .
C4_4 C 0.3570(2) 0.4317(2) 0.88194(11) 0.0355(4) Uani 1 1 d . . . . .
C5_4 C 0.3952(2) 0.54687(17) 0.70605(11) 0.0348(4) Uani 1 1 d . . . . .
H5A_4 H 0.464778 0.600615 0.702108 0.052 Uiso 1 1 calc R U . . .
H5B_4 H 0.306911 0.584229 0.727598 0.052 Uiso 1 1 calc R U . . .
H5C_4 H 0.381220 0.540639 0.656579 0.052 Uiso 1 1 calc R U . . .
C6_4 C 0.56692(19) 0.34851(19) 0.71393(11) 0.0357(4) Uani 1 1 d . . . . .
H6A_4 H 0.533123 0.336192 0.669924 0.054 Uiso 1 1 calc R U . . .
H6B_4 H 0.605806 0.265955 0.746294 0.054 Uiso 1 1 calc R U . . .
H6C_4 H 0.639289 0.401280 0.698640 0.054 Uiso 1 1 calc R U . . .
C7_4 C 0.3027(2) 0.5683(2) 0.88658(13) 0.0498(6) Uani 1 1 d . . . . .
H7A_4 H 0.286539 0.624072 0.836610 0.075 Uiso 1 1 calc R U . . .
H7B_4 H 0.371735 0.596678 0.908821 0.075 Uiso 1 1 calc R U . . .
H7C_4 H 0.215161 0.571394 0.917275 0.075 Uiso 1 1 calc R U . . .
C8_4 C 0.3874(3) 0.3508(3) 0.96117(11) 0.0528(6) Uani 1 1 d . . . . .
H8A_4 H 0.431347 0.264391 0.959970 0.079 Uiso 1 1 calc R U . . .
H8B_4 H 0.299984 0.348274 0.991939 0.079 Uiso 1 1 calc R U . . .
H8C_4 H 0.450213 0.388042 0.982132 0.079 Uiso 1 1 calc R U . . .
C1_5 C 0.13292(17) 0.34949(17) 0.88314(9) 0.0264(4) Uani 1 1 d . . . . .
C2_5 C 0.13097(18) 0.22480(18) 0.92858(9) 0.0282(4) Uani 1 1 d . . . . .
C3_5 C 0.00702(19) 0.19348(19) 0.96621(10) 0.0334(4) Uani 1 1 d . . . . .
H3_5 H 0.006550 0.109425 0.996354 0.040 Uiso 1 1 calc R U . . .
C4_5 C -0.1149(2) 0.2807(2) 0.96101(11) 0.0385(5) Uani 1 1 d . . . . .
H4_5 H -0.197674 0.257789 0.988111 0.046 Uiso 1 1 calc R U . . .
C5_5 C -0.1150(2) 0.40172(19) 0.91599(11) 0.0365(4) Uani 1 1 d . . . . .
H5_5 H -0.199110 0.461931 0.912168 0.044 Uiso 1 1 calc R U . . .
C6_5 C 0.00515(19) 0.43815(18) 0.87584(10) 0.0311(4) Uani 1 1 d . . . . .
C7_5 C 0.25718(19) 0.11784(18) 0.93835(10) 0.0329(4) Uani 1 1 d . . . . .
H7_5 H 0.341232 0.155570 0.915462 0.039 Uiso 1 1 calc R U . . .
C8_5 C 0.2424(2) 0.01939(18) 0.89864(11) 0.0369(4) Uani 1 1 d . . . . .
H8A_5 H 0.241612 0.058721 0.845043 0.055 Uiso 1 1 calc R U . . .
H8B_5 H 0.155177 -0.012276 0.916395 0.055 Uiso 1 1 calc R U . . .
H8C_5 H 0.321109 -0.051329 0.909040 0.055 Uiso 1 1 calc R U . . .
C9_5 C 0.2813(2) 0.0523(2) 1.02032(11) 0.0482(6) Uani 1 1 d . . . . .
H9A_5 H 0.370432 -0.006567 1.024449 0.072 Uiso 1 1 calc R U . . .
H9B_5 H 0.205751 0.005317 1.042409 0.072 Uiso 1 1 calc R U . . .
H9C_5 H 0.282985 0.116280 1.046537 0.072 Uiso 1 1 calc R U . . .
C10_5 C -0.0103(2) 0.56972(19) 0.82221(11) 0.0393(5) Uani 1 1 d . . . . .
H10_5 H 0.082287 0.581662 0.795834 0.047 Uiso 1 1 calc R U . . .
C11_5 C -0.1141(2) 0.5809(2) 0.76450(12) 0.0486(6) Uani 1 1 d . . . . .
H11A_5 H -0.118145 0.663228 0.727499 0.073 Uiso 1 1 calc R U . . .
H11B_5 H -0.206669 0.574013 0.789238 0.073 Uiso 1 1 calc R U . . .
H11C_5 H -0.083743 0.512718 0.739915 0.073 Uiso 1 1 calc R U . . .
C12_5 C -0.0606(3) 0.6756(2) 0.86137(14) 0.0529(6) Uani 1 1 d . . . . .
H12A_5 H -0.060498 0.758345 0.825215 0.079 Uiso 1 1 calc R U . . .
H12B_5 H 0.002007 0.665995 0.900422 0.079 Uiso 1 1 calc R U . . .
H12C_5 H -0.155183 0.670107 0.883440 0.079 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Be1_1 O1_1 1.534(3) . ?
Be1_1 C1_4 1.763(3) . ?
Be1_1 C1_2 1.813(3) . ?
Be1_1 Br1_1 2.326(8) . ?
O1_1 C1_1 1.273(5) . ?
C1_1 P1_1 1.531(5) . ?
C1_2 N1_2 1.302(2) . ?
C1_2 C2_2 1.530(2) . ?
N1_2 C1_3 1.469(2) . ?
N1_2 C4_2 1.542(2) . ?
C2_2 C6_2 1.527(3) . ?
C2_2 C3_21 1.539(3) . ?
C2_2 C5_2 1.542(3) . ?
C2_2 C3_22 1.69(3) . ?
C4_2 C3_22 1.47(3) . ?
C4_2 C8_21 1.516(3) . ?
C4_2 C7_21 1.520(3) . ?
C4_2 C3_21 1.534(2) . ?
C4_2 C8_22 1.55(3) . ?
C4_2 C7_22 1.57(3) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3AB_21 0.9900 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
C8_21 H8A_21 0.9800 . ?
C8_21 H8B_21 0.9800 . ?
C8_21 H8C_21 0.9800 . ?
C3_22 H3A_22 0.9900 . ?
C3_22 H3AB_22 0.9900 . ?
C7_22 H7A_22 0.9800 . ?
C7_22 H7B_22 0.9800 . ?
C7_22 H7C_22 0.9800 . ?
C8_22 H8A_22 0.9800 . ?
C8_22 H8B_22 0.9800 . ?
C8_22 H8C_22 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C1_3 C2_3 1.409(3) . ?
C1_3 C6_3 1.412(2) . ?
C2_3 C3_3 1.399(2) . ?
C2_3 C7_3 1.518(3) . ?
C3_3 C4_3 1.374(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.372(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.396(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.518(3) . ?
C7_3 C8_3 1.536(3) . ?
C7_3 C9_3 1.538(3) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C11_3 1.534(2) . ?
C10_3 C12_3 1.537(3) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C1_4 N1_4 1.486(2) . ?
C1_4 C2_4 1.552(2) . ?
C1_4 H1_4 1.0000 . ?
N1_4 C1_5 1.436(2) . ?
N1_4 C4_4 1.499(2) . ?
C2_4 C6_4 1.527(2) . ?
C2_4 C5_4 1.533(3) . ?
C2_4 C3_4 1.533(2) . ?
C3_4 C4_4 1.543(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 C7_4 1.535(3) . ?
C4_4 C8_4 1.536(3) . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C1_5 C2_5 1.415(3) . ?
C1_5 C6_5 1.427(2) . ?
C2_5 C3_5 1.393(2) . ?
C2_5 C7_5 1.526(2) . ?
C3_5 C4_5 1.377(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.376(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.394(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C10_5 1.519(3) . ?
C7_5 C8_5 1.530(3) . ?
C7_5 C9_5 1.532(3) . ?
C7_5 H7_5 1.0000 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 C11_5 1.535(3) . ?
C10_5 C12_5 1.537(3) . ?
C10_5 H10_5 1.0000 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 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
O1_1 Be1_1 C1_4 125.04(16) . . ?
O1_1 Be1_1 C1_2 106.44(15) . . ?
C1_4 Be1_1 C1_2 128.46(15) . . ?
C1_4 Be1_1 Br1_1 119.3(3) . . ?
C1_2 Be1_1 Br1_1 112.2(3) . . ?
C1_1 O1_1 Be1_1 159.8(4) . . ?
O1_1 C1_1 P1_1 177.5(6) . . ?
N1_2 C1_2 C2_2 108.96(14) . . ?
N1_2 C1_2 Be1_1 130.79(14) . . ?
C2_2 C1_2 Be1_1 120.16(14) . . ?
C1_2 N1_2 C1_3 123.47(14) . . ?
C1_2 N1_2 C4_2 115.55(13) . . ?
C1_3 N1_2 C4_2 120.52(12) . . ?
C6_2 C2_2 C1_2 113.13(14) . . ?
C6_2 C2_2 C3_21 110.95(16) . . ?
C1_2 C2_2 C3_21 103.37(14) . . ?
C6_2 C2_2 C5_2 108.07(15) . . ?
C1_2 C2_2 C5_2 107.84(14) . . ?
C3_21 C2_2 C5_2 113.50(15) . . ?
C6_2 C2_2 C3_22 139.9(10) . . ?
C1_2 C2_2 C3_22 98.8(9) . . ?
C5_2 C2_2 C3_22 82.9(10) . . ?
C8_21 C4_2 C7_21 108.31(16) . . ?
C8_21 C4_2 C3_21 111.89(16) . . ?
C7_21 C4_2 C3_21 113.59(15) . . ?
C3_22 C4_2 N1_2 100.2(11) . . ?
C8_21 C4_2 N1_2 112.93(14) . . ?
C7_21 C4_2 N1_2 110.19(14) . . ?
C3_21 C4_2 N1_2 99.84(13) . . ?
C3_22 C4_2 C8_22 114.0(17) . . ?
N1_2 C4_2 C8_22 107.0(10) . . ?
C3_22 C4_2 C7_22 115.3(16) . . ?
N1_2 C4_2 C7_22 109.4(10) . . ?
C8_22 C4_2 C7_22 110.1(16) . . ?
C4_2 C3_21 C2_2 106.70(14) . . ?
C4_2 C3_21 H3A_21 110.4 . . ?
C2_2 C3_21 H3A_21 110.4 . . ?
C4_2 C3_21 H3AB_21 110.4 . . ?
C2_2 C3_21 H3AB_21 110.4 . . ?
H3A_21 C3_21 H3AB_21 108.6 . . ?
C4_2 C7_21 H7A_21 109.5 . . ?
C4_2 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
C4_2 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
C4_2 C8_21 H8A_21 109.5 . . ?
C4_2 C8_21 H8B_21 109.5 . . ?
H8A_21 C8_21 H8B_21 109.5 . . ?
C4_2 C8_21 H8C_21 109.5 . . ?
H8A_21 C8_21 H8C_21 109.5 . . ?
H8B_21 C8_21 H8C_21 109.5 . . ?
C4_2 C3_22 C2_2 102.6(15) . . ?
C4_2 C3_22 H3A_22 111.2 . . ?
C2_2 C3_22 H3A_22 111.2 . . ?
C4_2 C3_22 H3AB_22 111.2 . . ?
C2_2 C3_22 H3AB_22 111.2 . . ?
H3A_22 C3_22 H3AB_22 109.2 . . ?
C4_2 C7_22 H7A_22 109.5 . . ?
C4_2 C7_22 H7B_22 109.5 . . ?
H7A_22 C7_22 H7B_22 109.5 . . ?
C4_2 C7_22 H7C_22 109.5 . . ?
H7A_22 C7_22 H7C_22 109.5 . . ?
H7B_22 C7_22 H7C_22 109.5 . . ?
C4_2 C8_22 H8A_22 109.5 . . ?
C4_2 C8_22 H8B_22 109.5 . . ?
H8A_22 C8_22 H8B_22 109.5 . . ?
C4_2 C8_22 H8C_22 109.5 . . ?
H8A_22 C8_22 H8C_22 109.5 . . ?
H8B_22 C8_22 H8C_22 109.5 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_3 C1_3 C6_3 121.46(16) . . ?
C2_3 C1_3 N1_2 118.53(15) . . ?
C6_3 C1_3 N1_2 120.00(15) . . ?
C3_3 C2_3 C1_3 117.54(17) . . ?
C3_3 C2_3 C7_3 117.01(17) . . ?
C1_3 C2_3 C7_3 125.44(16) . . ?
C4_3 C3_3 C2_3 121.89(19) . . ?
C4_3 C3_3 H3_3 119.1 . . ?
C2_3 C3_3 H3_3 119.1 . . ?
C5_3 C4_3 C3_3 119.54(18) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 122.20(18) . . ?
C4_3 C5_3 H5_3 118.9 . . ?
C6_3 C5_3 H5_3 118.9 . . ?
C5_3 C6_3 C1_3 117.36(17) . . ?
C5_3 C6_3 C10_3 117.07(16) . . ?
C1_3 C6_3 C10_3 125.55(15) . . ?
C2_3 C7_3 C8_3 111.63(17) . . ?
C2_3 C7_3 C9_3 111.00(17) . . ?
C8_3 C7_3 C9_3 108.80(17) . . ?
C2_3 C7_3 H7_3 108.4 . . ?
C8_3 C7_3 H7_3 108.4 . . ?
C9_3 C7_3 H7_3 108.4 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 C11_3 111.71(15) . . ?
C6_3 C10_3 C12_3 112.06(16) . . ?
C11_3 C10_3 C12_3 107.34(15) . . ?
C6_3 C10_3 H10_3 108.5 . . ?
C11_3 C10_3 H10_3 108.5 . . ?
C12_3 C10_3 H10_3 108.5 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
N1_4 C1_4 C2_4 101.14(13) . . ?
N1_4 C1_4 Be1_1 117.25(14) . . ?
C2_4 C1_4 Be1_1 115.22(14) . . ?
N1_4 C1_4 H1_4 107.6 . . ?
C2_4 C1_4 H1_4 107.6 . . ?
Be1_1 C1_4 H1_4 107.6 . . ?
C1_5 N1_4 C1_4 121.17(13) . . ?
C1_5 N1_4 C4_4 120.20(14) . . ?
C1_4 N1_4 C4_4 111.96(13) . . ?
C6_4 C2_4 C5_4 108.19(15) . . ?
C6_4 C2_4 C3_4 111.52(15) . . ?
C5_4 C2_4 C3_4 110.90(15) . . ?
C6_4 C2_4 C1_4 112.62(15) . . ?
C5_4 C2_4 C1_4 112.31(14) . . ?
C3_4 C2_4 C1_4 101.26(14) . . ?
C2_4 C3_4 C4_4 107.54(14) . . ?
C2_4 C3_4 H3A_4 110.2 . . ?
C4_4 C3_4 H3A_4 110.2 . . ?
C2_4 C3_4 H3AB_4 110.2 . . ?
C4_4 C3_4 H3AB_4 110.2 . . ?
H3A_4 C3_4 H3AB_4 108.5 . . ?
N1_4 C4_4 C7_4 110.13(16) . . ?
N1_4 C4_4 C8_4 115.78(16) . . ?
C7_4 C4_4 C8_4 106.89(18) . . ?
N1_4 C4_4 C3_4 101.69(14) . . ?
C7_4 C4_4 C3_4 112.10(17) . . ?
C8_4 C4_4 C3_4 110.34(17) . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_4 C6_4 H6A_4 109.5 . . ?
C2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C2_5 C1_5 C6_5 118.15(16) . . ?
C2_5 C1_5 N1_4 123.01(15) . . ?
C6_5 C1_5 N1_4 118.83(16) . . ?
C3_5 C2_5 C1_5 119.61(16) . . ?
C3_5 C2_5 C7_5 116.21(17) . . ?
C1_5 C2_5 C7_5 124.17(15) . . ?
C4_5 C3_5 C2_5 121.94(18) . . ?
C4_5 C3_5 H3_5 119.0 . . ?
C2_5 C3_5 H3_5 119.0 . . ?
C5_5 C4_5 C3_5 119.06(18) . . ?
C5_5 C4_5 H4_5 120.5 . . ?
C3_5 C4_5 H4_5 120.5 . . ?
C4_5 C5_5 C6_5 121.69(18) . . ?
C4_5 C5_5 H5_5 119.2 . . ?
C6_5 C5_5 H5_5 119.2 . . ?
C5_5 C6_5 C1_5 119.49(17) . . ?
C5_5 C6_5 C10_5 117.08(16) . . ?
C1_5 C6_5 C10_5 123.31(16) . . ?
C2_5 C7_5 C8_5 111.20(15) . . ?
C2_5 C7_5 C9_5 111.96(16) . . ?
C8_5 C7_5 C9_5 109.57(17) . . ?
C2_5 C7_5 H7_5 108.0 . . ?
C8_5 C7_5 H7_5 108.0 . . ?
C9_5 C7_5 H7_5 108.0 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C6_5 C10_5 C11_5 109.54(18) . . ?
C6_5 C10_5 C12_5 112.66(17) . . ?
C11_5 C10_5 C12_5 108.96(17) . . ?
C6_5 C10_5 H10_5 108.5 . . ?
C11_5 C10_5 H10_5 108.5 . . ?
C12_5 C10_5 H10_5 108.5 . . ?
C10_5 C11_5 H11A_5 109.5 . . ?
C10_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C10_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C10_5 C12_5 H12A_5 109.5 . . ?
C10_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C10_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?

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
C1_4 Be1_1 O1_1 C1_1 28.3(12) . . . . ?
C1_2 Be1_1 O1_1 C1_1 -154.6(11) . . . . ?
O1_1 Be1_1 C1_2 N1_2 113.43(19) . . . . ?
C1_4 Be1_1 C1_2 N1_2 -69.6(3) . . . . ?
Br1_1 Be1_1 C1_2 N1_2 107.6(3) . . . . ?
O1_1 Be1_1 C1_2 C2_2 -62.6(2) . . . . ?
C1_4 Be1_1 C1_2 C2_2 114.39(19) . . . . ?
Br1_1 Be1_1 C1_2 C2_2 -68.5(3) . . . . ?
C2_2 C1_2 N1_2 C1_3 170.54(14) . . . . ?
Be1_1 C1_2 N1_2 C1_3 -5.9(3) . . . . ?
C2_2 C1_2 N1_2 C4_2 -1.71(19) . . . . ?
Be1_1 C1_2 N1_2 C4_2 -178.10(16) . . . . ?
N1_2 C1_2 C2_2 C6_2 135.71(16) . . . . ?
Be1_1 C1_2 C2_2 C6_2 -47.5(2) . . . . ?
N1_2 C1_2 C2_2 C3_21 15.64(19) . . . . ?
Be1_1 C1_2 C2_2 C3_21 -167.52(15) . . . . ?
N1_2 C1_2 C2_2 C5_2 -104.84(16) . . . . ?
Be1_1 C1_2 C2_2 C5_2 72.00(19) . . . . ?
N1_2 C1_2 C2_2 C3_22 -19.5(11) . . . . ?
Be1_1 C1_2 C2_2 C3_22 157.3(11) . . . . ?
C1_2 N1_2 C4_2 C3_22 25.6(13) . . . . ?
C1_3 N1_2 C4_2 C3_22 -146.9(13) . . . . ?
C1_2 N1_2 C4_2 C8_21 -131.81(17) . . . . ?
C1_3 N1_2 C4_2 C8_21 55.7(2) . . . . ?
C1_2 N1_2 C4_2 C7_21 106.93(17) . . . . ?
C1_3 N1_2 C4_2 C7_21 -65.57(19) . . . . ?
C1_2 N1_2 C4_2 C3_21 -12.85(19) . . . . ?
C1_3 N1_2 C4_2 C3_21 174.66(14) . . . . ?
C1_2 N1_2 C4_2 C8_22 -93.6(12) . . . . ?
C1_3 N1_2 C4_2 C8_22 93.9(12) . . . . ?
C1_2 N1_2 C4_2 C7_22 147.2(12) . . . . ?
C1_3 N1_2 C4_2 C7_22 -25.3(12) . . . . ?
C8_21 C4_2 C3_21 C2_2 141.29(16) . . . . ?
C7_21 C4_2 C3_21 C2_2 -95.69(18) . . . . ?
N1_2 C4_2 C3_21 C2_2 21.57(18) . . . . ?
C6_2 C2_2 C3_21 C4_2 -144.94(15) . . . . ?
C1_2 C2_2 C3_21 C4_2 -23.39(19) . . . . ?
C5_2 C2_2 C3_21 C4_2 93.15(18) . . . . ?
N1_2 C4_2 C3_22 C2_2 -34.4(15) . . . . ?
C8_22 C4_2 C3_22 C2_2 79.5(19) . . . . ?
C7_22 C4_2 C3_22 C2_2 -151.7(15) . . . . ?
C6_2 C2_2 C3_22 C4_2 -108.7(14) . . . . ?
C1_2 C2_2 C3_22 C4_2 34.6(16) . . . . ?
C5_2 C2_2 C3_22 C4_2 141.6(16) . . . . ?
C1_2 N1_2 C1_3 C2_3 -78.7(2) . . . . ?
C4_2 N1_2 C1_3 C2_3 93.21(18) . . . . ?
C1_2 N1_2 C1_3 C6_3 102.27(19) . . . . ?
C4_2 N1_2 C1_3 C6_3 -85.85(19) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.6(2) . . . . ?
N1_2 C1_3 C2_3 C3_3 -178.49(15) . . . . ?
C6_3 C1_3 C2_3 C7_3 -178.13(16) . . . . ?
N1_2 C1_3 C2_3 C7_3 2.8(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.7(3) . . . . ?
C7_3 C2_3 C3_3 C4_3 179.52(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.1(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.1(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.1(3) . . . . ?
C4_3 C5_3 C6_3 C10_3 -177.58(17) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.4(2) . . . . ?
N1_2 C1_3 C6_3 C5_3 177.61(15) . . . . ?
C2_3 C1_3 C6_3 C10_3 177.11(16) . . . . ?
N1_2 C1_3 C6_3 C10_3 -3.9(2) . . . . ?
C3_3 C2_3 C7_3 C8_3 59.8(2) . . . . ?
C1_3 C2_3 C7_3 C8_3 -121.56(19) . . . . ?
C3_3 C2_3 C7_3 C9_3 -61.8(2) . . . . ?
C1_3 C2_3 C7_3 C9_3 116.87(19) . . . . ?
C5_3 C6_3 C10_3 C11_3 60.8(2) . . . . ?
C1_3 C6_3 C10_3 C11_3 -117.77(18) . . . . ?
C5_3 C6_3 C10_3 C12_3 -59.7(2) . . . . ?
C1_3 C6_3 C10_3 C12_3 121.72(18) . . . . ?
O1_1 Be1_1 C1_4 N1_4 62.1(2) . . . . ?
C1_2 Be1_1 C1_4 N1_4 -114.36(19) . . . . ?
Br1_1 Be1_1 C1_4 N1_4 68.7(3) . . . . ?
O1_1 Be1_1 C1_4 C2_4 -56.7(2) . . . . ?
C1_2 Be1_1 C1_4 C2_4 126.78(18) . . . . ?
Br1_1 Be1_1 C1_4 C2_4 -50.2(3) . . . . ?
C2_4 C1_4 N1_4 C1_5 176.79(15) . . . . ?
Be1_1 C1_4 N1_4 C1_5 50.6(2) . . . . ?
C2_4 C1_4 N1_4 C4_4 -31.82(18) . . . . ?
Be1_1 C1_4 N1_4 C4_4 -157.96(15) . . . . ?
N1_4 C1_4 C2_4 C6_4 158.54(15) . . . . ?
Be1_1 C1_4 C2_4 C6_4 -73.98(19) . . . . ?
N1_4 C1_4 C2_4 C5_4 -79.03(17) . . . . ?
Be1_1 C1_4 C2_4 C5_4 48.45(19) . . . . ?
N1_4 C1_4 C2_4 C3_4 39.32(16) . . . . ?
Be1_1 C1_4 C2_4 C3_4 166.80(14) . . . . ?
C6_4 C2_4 C3_4 C4_4 -155.29(16) . . . . ?
C5_4 C2_4 C3_4 C4_4 84.07(18) . . . . ?
C1_4 C2_4 C3_4 C4_4 -35.29(19) . . . . ?
C1_5 N1_4 C4_4 C7_4 -79.1(2) . . . . ?
C1_4 N1_4 C4_4 C7_4 129.16(17) . . . . ?
C1_5 N1_4 C4_4 C8_4 42.2(2) . . . . ?
C1_4 N1_4 C4_4 C8_4 -109.46(19) . . . . ?
C1_5 N1_4 C4_4 C3_4 161.85(15) . . . . ?
C1_4 N1_4 C4_4 C3_4 10.1(2) . . . . ?
C2_4 C3_4 C4_4 N1_4 16.4(2) . . . . ?
C2_4 C3_4 C4_4 C7_4 -101.19(19) . . . . ?
C2_4 C3_4 C4_4 C8_4 139.80(17) . . . . ?
C1_4 N1_4 C1_5 C2_5 65.6(2) . . . . ?
C4_4 N1_4 C1_5 C2_5 -83.5(2) . . . . ?
C1_4 N1_4 C1_5 C6_5 -113.53(18) . . . . ?
C4_4 N1_4 C1_5 C6_5 97.4(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1.9(2) . . . . ?
N1_4 C1_5 C2_5 C3_5 178.92(16) . . . . ?
C6_5 C1_5 C2_5 C7_5 176.48(16) . . . . ?
N1_4 C1_5 C2_5 C7_5 -2.7(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.4(3) . . . . ?
C7_5 C2_5 C3_5 C4_5 -178.88(18) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.5(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.3(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 -2.0(3) . . . . ?
C4_5 C5_5 C6_5 C10_5 174.10(19) . . . . ?
C2_5 C1_5 C6_5 C5_5 3.1(3) . . . . ?
N1_4 C1_5 C6_5 C5_5 -177.73(16) . . . . ?
C2_5 C1_5 C6_5 C10_5 -172.80(17) . . . . ?
N1_4 C1_5 C6_5 C10_5 6.4(3) . . . . ?
C3_5 C2_5 C7_5 C8_5 70.5(2) . . . . ?
C1_5 C2_5 C7_5 C8_5 -107.9(2) . . . . ?
C3_5 C2_5 C7_5 C9_5 -52.4(2) . . . . ?
C1_5 C2_5 C7_5 C9_5 129.12(19) . . . . ?
C5_5 C6_5 C10_5 C11_5 -59.2(2) . . . . ?
C1_5 C6_5 C10_5 C11_5 116.73(19) . . . . ?
C5_5 C6_5 C10_5 C12_5 62.2(2) . . . . ?
C1_5 C6_5 C10_5 C12_5 -121.8(2) . . . . ?



_chemical_name_systematic        '[(CAAC)(CAACH)Be(OCP)], 4a'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_AnGa113_CoCz_a
_database_code_depnum_ccdc_archive 'CCDC 2379137'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[(CAAC)BrBe(NCO)]6, 7'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '6(C21 H31 Be Br N2 O2), 3(C6 H6)'
_chemical_formula_sum            'C144 H204 Be6 Br6 N12 O6'
_chemical_formula_weight         2732.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   18.35350(10)
_cell_length_b                   30.9252(2)
_cell_length_c                   25.8198(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1780(10)
_cell_angle_gamma                90
_cell_volume                     14595.14(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31531
_cell_measurement_theta_min      2.8720
_cell_measurement_theta_max      78.2420


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             5736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    2.408
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0299
0 0 1 0.0408
0 -1 1 0.0381
0 1 0 0.0712
0 -1 0 0.0383
-1 0 1 0.1224
-1 -1 1 0.1053
-1 1 1 0.1210
1 1 -1 0.1044
1 0 -1 0.0975
1 -1 -1 0.0911
-1 -1 0 0.1022
1 1 0 0.1254
-1 0 0 0.1208
1 0 0 0.1307
-1 1 0 0.1215
1 -1 0 0.1070
-1 -1 -1 0.0853
1 0 1 0.1210
0 1 1 0.0666
1 -1 1 0.1051
-1 1 -1 0.0964
0 1 -2 0.0250

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (PhotonJet)'
_diffrn_measurement_device_type  'Rigaku OD XtaLAB Synergy-S'

_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    -46.00  23.00   0.50    1.03    --  -47.71  43.00  42.00  138
   2  ω   -120.00 -50.00   0.50    1.03    --  -47.71 -43.00-108.00  140
   3  ω     53.00  78.00   0.50    1.03    --   47.71  43.00  42.00   50
   4  ω    -13.00  13.00   0.50    1.03    --   47.71 -43.00-108.00   52
   5  ω   -145.00-120.00   0.50    4.11    --  -91.75 -43.00-108.00   50
   6  ω    -48.00 -23.00   0.50    4.11    --  -91.75  43.00  42.00   50
   7  ω    110.00 165.00   0.50    4.11    --  113.25  43.00  42.00  110
   8  ω   -118.00 -73.00   0.50    1.03    --  -47.71-125.00-150.00   90
   9  ω   -118.00 -71.00   0.50    1.03    --  -47.71-125.00  30.00   94
  10  ω     31.00  93.00   0.50    1.03    --   47.71-125.00-120.00  124
  11  ω    -70.00 -43.00   0.50    4.11    --  -91.75  61.00 150.00   54
  12  ω    -46.00 -21.00   0.50    4.11    --  -91.75  45.00-150.00   50
  13  ω     42.00  68.00   0.50    4.11    --  113.25 -61.00-150.00   52
  14  ω     43.00  98.00   0.50    4.11    --  113.25 -77.00 -30.00  110
  15  ω     47.00 106.00   0.50    4.11    --  113.25 -77.00 -90.00  118
  16  ω    149.00 175.00   0.50    4.11    --  113.25  15.00 150.00   52
  17  ω    103.00 143.00   0.50    4.11    --  113.25  15.00 150.00   80
  18  ω     42.00  67.00   0.50    4.11    --  113.25 -61.00-120.00   50
  19  ω     42.00  82.00   0.50    4.11    --  113.25 -77.00   0.00   80
  20  ω     42.00  69.00   0.50    4.11    --  113.25 -61.00-180.00   54
  21  ω    148.00 174.00   0.50    4.11    --  113.25  15.00  60.00   52
  22  ω     43.00  71.00   0.50    4.11    --  113.25 -61.00 120.00   56
  23  ω    125.00 169.00   0.50    4.11    --  113.25  15.00-180.00   88
  24  ω     42.00  84.00   0.50    4.11    --  113.25 -94.00-180.00   84
  25  ω     45.00 112.00   0.50    4.11    --  113.25-125.00-150.00  134
  26  ω     55.00 101.00   0.50    4.11    --  113.25 -77.00  90.00   92
  27  ω    106.00 140.00   0.50    4.11    --  113.25  15.00 -60.00   68
  28  ω    153.00 178.00   0.50    4.11    --  113.25  15.00 -60.00   50
  29  ω     97.00 159.00   0.50    4.11    --  113.25  77.00 120.00  124
  30  ω    102.00 178.00   0.50    4.11    --  113.25  30.00  90.00  152
  31  ω     45.00  71.00   0.50    4.11    --  113.25 -61.00 150.00   52
  32  ω    122.00 177.00   0.50    4.11    --  113.25  45.00-180.00  110
  33  ω     42.00  68.00   0.50    4.11    --  113.25 -61.00  60.00   52
  34  ω     43.00  69.00   0.50    4.11    --  113.25 -61.00  90.00   52
  35  ω    103.00 128.00   0.50    4.11    --  113.25  15.00  60.00   50
  36  ω     46.00  73.00   0.50    4.11    --  113.25 -77.00 -60.00   54
  37  ω     42.00  70.00   0.50    4.11    --  113.25 -61.00 -90.00   56
  38  ω     44.00  71.00   0.50    4.11    --  113.25 -61.00  30.00   54
  39  ω     59.00 103.00   0.50    4.11    --  113.25 -94.00-150.00   88

;

_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'HPAD area detector (HyPix 6000)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            67020
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14343
_reflns_number_gt                12047
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The unit cell contains three solvent molecules which were treated as a twofold 
disorder. The displacement parameters of all carbon atoms C1 to C6 of the 
residues 8, 18 and 9 were restrained to the same value with similarity restraint 
SIMU.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0923P)²+31.9424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14343
_refine_ls_number_parameters     855
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1_1 Be 0.0048(2) 0.67102(13) 0.18551(16) 0.0341(8) Uani 1 1 d . . . . .
C1_1 C 0.02662(14) 0.75545(11) 0.17531(11) 0.0327(6) Uani 1 1 d . . . . .
Br1_1 Br -0.09108(2) 0.68495(2) 0.22740(2) 0.04161(10) Uani 1 1 d . . . . .
O1_1 O 0.02851(12) 0.71742(7) 0.15898(9) 0.0377(5) Uani 1 1 d . . . . .
N1_1 N 0.02649(13) 0.78937(9) 0.18832(10) 0.0348(5) Uani 1 1 d . . . . .
Be2_1 Be 0.2345(2) 0.58341(13) 0.26205(15) 0.0342(8) Uani 1 1 d . . . . .
C2_1 C 0.11976(15) 0.63490(9) 0.25032(12) 0.0323(6) Uani 1 1 d . . . . .
Br2_1 Br 0.19524(2) 0.54945(2) 0.19068(2) 0.04003(10) Uani 1 1 d . . . . .
O2_1 O 0.16660(11) 0.61505(7) 0.27818(9) 0.0380(5) Uani 1 1 d . . . . .
N2_1 N 0.07603(14) 0.65379(8) 0.22656(10) 0.0362(5) Uani 1 1 d . . . . .
Be3_1 Be 0.4913(2) 0.66039(12) 0.28801(15) 0.0326(7) Uani 1 1 d . . . . .
C3_1 C 0.36310(15) 0.63017(9) 0.24864(11) 0.0308(6) Uani 1 1 d . . . . .
Br3_1 Br 0.49377(2) 0.61195(2) 0.34954(2) 0.03966(10) Uani 1 1 d . . . . .
O3_1 O 0.42304(11) 0.64692(7) 0.24409(9) 0.0361(4) Uani 1 1 d . . . . .
N3_1 N 0.30710(13) 0.61501(8) 0.25137(10) 0.0361(5) Uani 1 1 d . . . . .
C1_2 C -0.00843(15) 0.62768(10) 0.13748(12) 0.0344(6) Uani 1 1 d . . . . .
N1_2 N 0.01334(13) 0.62596(8) 0.09116(10) 0.0340(5) Uani 1 1 d . . . . .
C2_2 C -0.04002(17) 0.58359(10) 0.15018(13) 0.0384(7) Uani 1 1 d . . . . .
C3_2 C -0.01145(19) 0.55322(10) 0.10921(14) 0.0426(7) Uani 1 1 d . . . . .
H020_2 H 0.032012 0.537147 0.124351 0.051 Uiso 1 1 calc R U . . .
H021_2 H -0.049701 0.532101 0.096908 0.051 Uiso 1 1 calc R U . . .
C4_2 C 0.00858(18) 0.58139(10) 0.06437(13) 0.0397(7) Uani 1 1 d . . . . .
C5_2 C -0.0165(2) 0.56797(11) 0.20520(14) 0.0440(7) Uani 1 1 d . . . . .
H02X_2 H -0.037984 0.539481 0.210585 0.066 Uiso 1 1 calc R U . . .
H02Y_2 H -0.033472 0.588520 0.230407 0.066 Uiso 1 1 calc R U . . .
H02Z_2 H 0.036926 0.565882 0.209969 0.066 Uiso 1 1 calc R U . . .
C6_2 C -0.12414(19) 0.58815(12) 0.14400(16) 0.0502(8) Uani 1 1 d . . . . .
H030_2 H -0.140028 0.597311 0.108428 0.075 Uiso 1 1 calc R U . . .
H031_2 H -0.139203 0.609792 0.168629 0.075 Uiso 1 1 calc R U . . .
H032_2 H -0.146582 0.560252 0.151019 0.075 Uiso 1 1 calc R U . . .
C7_2 C 0.08244(19) 0.56913(11) 0.04620(14) 0.0443(7) Uani 1 1 d . . . . .
H01R_2 H 0.079565 0.540020 0.031160 0.067 Uiso 1 1 calc R U . . .
H01S_2 H 0.119709 0.569643 0.075868 0.067 Uiso 1 1 calc R U . . .
H01T_2 H 0.095608 0.589842 0.019868 0.067 Uiso 1 1 calc R U . . .
C8_2 C -0.0486(2) 0.58109(12) 0.01768(14) 0.0479(8) Uani 1 1 d . . . . .
H02C_2 H -0.037043 0.603731 -0.006852 0.072 Uiso 1 1 calc R U . . .
H02D_2 H -0.097056 0.586480 0.029420 0.072 Uiso 1 1 calc R U . . .
H02E_2 H -0.048334 0.552854 0.000454 0.072 Uiso 1 1 calc R U . . .
C1_3 C 0.03765(17) 0.66424(10) 0.06414(12) 0.0350(6) Uani 1 1 d . . . . .
C2_3 C -0.01590(18) 0.68978(11) 0.03617(13) 0.0403(7) Uani 1 1 d . . . . .
C3_3 C 0.0078(2) 0.72600(11) 0.01062(14) 0.0467(8) Uani 1 1 d . . . . .
H02I_3 H -0.027223 0.743592 -0.008841 0.056 Uiso 1 1 calc R U . . .
C4_3 C 0.0805(2) 0.73702(11) 0.01281(14) 0.0472(8) Uani 1 1 d . . . . .
H01W_3 H 0.095363 0.761626 -0.005600 0.057 Uiso 1 1 calc R U . . .
C5_3 C 0.13196(19) 0.71238(11) 0.04172(13) 0.0416(7) Uani 1 1 d . . . . .
H5_3 H 0.182006 0.720551 0.043314 0.050 Uiso 1 1 calc R U . . .
C6_3 C 0.11218(17) 0.67567(10) 0.06871(12) 0.0368(6) Uani 1 1 d . . . . .
C7_3 C 0.17097(16) 0.65295(10) 0.10365(13) 0.0378(6) Uani 1 1 d . . . . .
H7_3 H 0.148001 0.628176 0.121010 0.045 Uiso 1 1 calc R U . . .
C8_3 C -0.09777(18) 0.68124(12) 0.03519(14) 0.0449(8) Uani 1 1 d . . . . .
H8_3 H -0.104529 0.651895 0.050303 0.054 Uiso 1 1 calc R U . . .
C9_3 C -0.1339(2) 0.71429(15) 0.06900(16) 0.0567(9) Uani 1 1 d . . . . .
H02J_3 H -0.124467 0.743570 0.056716 0.085 Uiso 1 1 calc R U . . .
H02K_3 H -0.113600 0.711286 0.105238 0.085 Uiso 1 1 calc R U . . .
H02L_3 H -0.186804 0.709143 0.066639 0.085 Uiso 1 1 calc R U . . .
C10_3 C -0.1348(2) 0.68132(15) -0.02071(15) 0.0556(9) Uani 1 1 d . . . . .
H02O_3 H -0.135137 0.710813 -0.034624 0.083 Uiso 1 1 calc R U . . .
H02P_3 H -0.185150 0.670851 -0.020595 0.083 Uiso 1 1 calc R U . . .
H02Q_3 H -0.107584 0.662359 -0.042505 0.083 Uiso 1 1 calc R U . . .
C11_3 C 0.20502(18) 0.68369(11) 0.14597(14) 0.0418(7) Uani 1 1 d . . . . .
H01X_3 H 0.235104 0.705319 0.130128 0.063 Uiso 1 1 calc R U . . .
H01Y_3 H 0.235633 0.667087 0.171930 0.063 Uiso 1 1 calc R U . . .
H01Z_3 H 0.166036 0.698244 0.162832 0.063 Uiso 1 1 calc R U . . .
C12_3 C 0.23218(19) 0.63516(12) 0.07274(16) 0.0487(8) Uani 1 1 d . . . . .
H01G_3 H 0.210974 0.616032 0.045102 0.073 Uiso 1 1 calc R U . . .
H01H_3 H 0.267168 0.618868 0.096116 0.073 Uiso 1 1 calc R U . . .
H01I_3 H 0.257404 0.659222 0.057310 0.073 Uiso 1 1 calc R U . . .
C1_4 C 0.26935(15) 0.54870(9) 0.31644(12) 0.0330(6) Uani 1 1 d . . . . .
N1_4 N 0.26310(13) 0.55331(8) 0.36562(10) 0.0324(5) Uani 1 1 d . . . . .
C2_4 C 0.32155(17) 0.51135(10) 0.30919(12) 0.0360(6) Uani 1 1 d . . . . .
C3_4 C 0.36183(17) 0.50565(11) 0.36392(13) 0.0402(7) Uani 1 1 d . . . . .
H01U_4 H 0.370407 0.474597 0.371550 0.048 Uiso 1 1 calc R U . . .
H01V_4 H 0.409674 0.520630 0.366088 0.048 Uiso 1 1 calc R U . . .
C4_4 C 0.31316(17) 0.52519(10) 0.40249(12) 0.0368(6) Uani 1 1 d . . . . .
C5_4 C 0.37543(17) 0.52017(11) 0.26894(13) 0.0410(7) Uani 1 1 d . . . . .
H02F_4 H 0.348569 0.524241 0.234736 0.062 Uiso 1 1 calc R U . . .
H02G_4 H 0.408905 0.495594 0.267588 0.062 Uiso 1 1 calc R U . . .
H02H_4 H 0.403494 0.546365 0.278603 0.062 Uiso 1 1 calc R U . . .
C6_4 C 0.27409(19) 0.47175(11) 0.29205(14) 0.0446(7) Uani 1 1 d . . . . .
H036_4 H 0.246901 0.477728 0.258391 0.067 Uiso 1 1 calc R U . . .
H037_4 H 0.239599 0.465872 0.318033 0.067 Uiso 1 1 calc R U . . .
H038_4 H 0.305661 0.446506 0.288859 0.067 Uiso 1 1 calc R U . . .
C7_4 C 0.35648(19) 0.55345(12) 0.44298(13) 0.0446(7) Uani 1 1 d . . . . .
H028_4 H 0.382612 0.575924 0.425324 0.067 Uiso 1 1 calc R U . . .
H029_4 H 0.391767 0.535515 0.464084 0.067 Uiso 1 1 calc R U . . .
H02A_4 H 0.322803 0.567023 0.465479 0.067 Uiso 1 1 calc R U . . .
C8_4 C 0.27006(19) 0.49153(11) 0.43065(14) 0.0448(7) Uani 1 1 d . . . . .
H01J_4 H 0.245319 0.471742 0.405138 0.067 Uiso 1 1 calc R U . . .
H01K_4 H 0.233590 0.506156 0.449923 0.067 Uiso 1 1 calc R U . . .
H01L_4 H 0.303657 0.475129 0.454919 0.067 Uiso 1 1 calc R U . . .
C1_5 C 0.21057(16) 0.58229(10) 0.38693(11) 0.0337(6) Uani 1 1 d . . . . .
C2_5 C 0.14077(16) 0.56573(11) 0.39406(12) 0.0376(6) Uani 1 1 d . . . . .
C3_5 C 0.09201(17) 0.59287(12) 0.41679(13) 0.0425(7) Uani 1 1 d . . . . .
H02M_5 H 0.044701 0.582349 0.422322 0.051 Uiso 1 1 calc R U . . .
C4_5 C 0.11061(18) 0.63440(12) 0.43137(14) 0.0446(7) Uani 1 1 d . . . . .
H02N_5 H 0.076940 0.651909 0.447798 0.053 Uiso 1 1 calc R U . . .
C5_5 C 0.17862(19) 0.65081(11) 0.42211(14) 0.0435(7) Uani 1 1 d . . . . .
H02B_5 H 0.190693 0.679782 0.431616 0.052 Uiso 1 1 calc R U . . .
C6_5 C 0.22955(17) 0.62536(10) 0.39902(12) 0.0367(6) Uani 1 1 d . . . . .
C7_5 C 0.30012(16) 0.64693(10) 0.38575(13) 0.0381(7) Uani 1 1 d . . . . .
H7_5 H 0.330125 0.625018 0.368697 0.046 Uiso 1 1 calc R U . . .
C8_5 C 0.11361(18) 0.52161(12) 0.37429(13) 0.0422(7) Uani 1 1 d . . . . .
H8_5 H 0.156932 0.504523 0.365218 0.051 Uiso 1 1 calc R U . . .
C9_5 C 0.28300(19) 0.68441(10) 0.34737(15) 0.0435(7) Uani 1 1 d . . . . .
H010_5 H 0.328825 0.696343 0.336746 0.065 Uiso 1 1 calc R U . . .
H014_5 H 0.256198 0.707046 0.364240 0.065 Uiso 1 1 calc R U . . .
H015_5 H 0.253074 0.673713 0.316681 0.065 Uiso 1 1 calc R U . . .
C10_5 C 0.3458(2) 0.66465(13) 0.43377(16) 0.0518(9) Uani 1 1 d . . . . .
H02U_5 H 0.391434 0.676931 0.423278 0.078 Uiso 1 1 calc R U . . .
H02V_5 H 0.357080 0.641156 0.458679 0.078 Uiso 1 1 calc R U . . .
H02W_5 H 0.318033 0.687189 0.450042 0.078 Uiso 1 1 calc R U . . .
C11_5 C 0.0619(2) 0.52707(14) 0.32475(15) 0.0533(9) Uani 1 1 d . . . . .
H02R_5 H 0.088259 0.540635 0.297682 0.080 Uiso 1 1 calc R U . . .
H02S_5 H 0.020493 0.545392 0.332164 0.080 Uiso 1 1 calc R U . . .
H02T_5 H 0.043719 0.498661 0.312713 0.080 Uiso 1 1 calc R U . . .
C12_5 C 0.0758(2) 0.49609(13) 0.41525(14) 0.0487(8) Uani 1 1 d . . . . .
H033_5 H 0.062396 0.467319 0.401607 0.073 Uiso 1 1 calc R U . . .
H034_5 H 0.031537 0.511491 0.423404 0.073 Uiso 1 1 calc R U . . .
H035_5 H 0.109147 0.493181 0.446877 0.073 Uiso 1 1 calc R U . . .
C1_6 C 0.57770(15) 0.66719(9) 0.25881(12) 0.0313(6) Uani 1 1 d . . . . .
N1_6 N 0.58760(12) 0.67307(7) 0.21042(10) 0.0301(5) Uani 1 1 d . . . . .
C2_6 C 0.65091(15) 0.67250(10) 0.29107(13) 0.0360(6) Uani 1 1 d . . . . .
C3_6 C 0.69835(16) 0.69655(11) 0.25410(13) 0.0405(7) Uani 1 1 d . . . . .
H01P_6 H 0.698896 0.727939 0.261687 0.049 Uiso 1 1 calc R U . . .
H01Q_6 H 0.749271 0.685680 0.258407 0.049 Uiso 1 1 calc R U . . .
C4_6 C 0.66433(15) 0.68814(10) 0.19840(13) 0.0369(6) Uani 1 1 d . . . . .
C5_6 C 0.67938(17) 0.62646(11) 0.30385(14) 0.0419(7) Uani 1 1 d . . . . .
H00A_6 H 0.682756 0.610345 0.271472 0.063 Uiso 1 1 calc R U . . .
H00B_6 H 0.645602 0.611622 0.325191 0.063 Uiso 1 1 calc R U . . .
H00C_6 H 0.727888 0.628163 0.323002 0.063 Uiso 1 1 calc R U . . .
C6_6 C 0.64628(17) 0.69728(11) 0.34187(12) 0.0384(7) Uani 1 1 d . . . . .
H025_6 H 0.627824 0.726528 0.334155 0.058 Uiso 1 1 calc R U . . .
H026_6 H 0.695027 0.699017 0.360657 0.058 Uiso 1 1 calc R U . . .
H027_6 H 0.613009 0.682182 0.363379 0.058 Uiso 1 1 calc R U . . .
C7_6 C 0.65848(18) 0.72916(11) 0.16599(14) 0.0425(7) Uani 1 1 d . . . . .
H022_6 H 0.630533 0.723209 0.132600 0.064 Uiso 1 1 calc R U . . .
H023_6 H 0.707608 0.739197 0.159854 0.064 Uiso 1 1 calc R U . . .
H024_6 H 0.633503 0.751558 0.184601 0.064 Uiso 1 1 calc R U . . .
C8_6 C 0.70490(17) 0.65384(12) 0.16971(14) 0.0434(7) Uani 1 1 d . . . . .
H01D_6 H 0.676719 0.646831 0.136723 0.065 Uiso 1 1 calc R U . . .
H01E_6 H 0.710953 0.627734 0.191179 0.065 Uiso 1 1 calc R U . . .
H01F_6 H 0.753097 0.664930 0.162790 0.065 Uiso 1 1 calc R U . . .
C1_7 C 0.53147(15) 0.66449(9) 0.16763(11) 0.0307(6) Uani 1 1 d . . . . .
C2_7 C 0.48338(16) 0.69730(10) 0.14911(12) 0.0350(6) Uani 1 1 d . . . . .
C3_7 C 0.43341(17) 0.68736(11) 0.10673(13) 0.0396(7) Uani 1 1 d . . . . .
H3_7 H 0.401002 0.709235 0.092772 0.048 Uiso 1 1 calc R U . . .
C4_7 C 0.42973(17) 0.64700(11) 0.08467(13) 0.0410(7) Uani 1 1 d . . . . .
H4_7 H 0.396292 0.641384 0.055175 0.049 Uiso 1 1 calc R U . . .
C5_7 C 0.47507(16) 0.61451(10) 0.10568(13) 0.0376(6) Uani 1 1 d . . . . .
H5_7 H 0.470862 0.586280 0.091217 0.045 Uiso 1 1 calc R U . . .
C6_7 C 0.52673(15) 0.62227(9) 0.14754(12) 0.0329(6) Uani 1 1 d . . . . .
C7_7 C 0.47872(18) 0.74194(10) 0.17364(13) 0.0401(7) Uani 1 1 d . . . . .
H7_7 H 0.516793 0.743950 0.203793 0.048 Uiso 1 1 calc R U . . .
C8_7 C 0.57118(17) 0.58426(10) 0.17057(13) 0.0371(6) Uani 1 1 d . . . . .
H8_7 H 0.611367 0.596091 0.195284 0.045 Uiso 1 1 calc R U . . .
C9_7 C 0.4916(2) 0.77833(11) 0.13547(16) 0.0550(9) Uani 1 1 d . . . . .
H039_7 H 0.538544 0.773800 0.120982 0.082 Uiso 1 1 calc R U . . .
H03A_7 H 0.492384 0.806148 0.153695 0.082 Uiso 1 1 calc R U . . .
H03B_7 H 0.452102 0.778379 0.107268 0.082 Uiso 1 1 calc R U . . .
C10_7 C 0.40292(19) 0.74820(11) 0.19377(15) 0.0464(8) Uani 1 1 d . . . . .
H016_7 H 0.365319 0.748497 0.164301 0.070 Uiso 1 1 calc R U . . .
H017_7 H 0.401949 0.775688 0.212569 0.070 Uiso 1 1 calc R U . . .
H019_7 H 0.393265 0.724380 0.217239 0.070 Uiso 1 1 calc R U . . .
C11_7 C 0.6063(2) 0.55810(11) 0.12930(14) 0.0452(8) Uani 1 1 d . . . . .
H01M_7 H 0.568093 0.543825 0.106478 0.068 Uiso 1 1 calc R U . . .
H01N_7 H 0.638962 0.536229 0.146264 0.068 Uiso 1 1 calc R U . . .
H01O_7 H 0.634562 0.577462 0.108659 0.068 Uiso 1 1 calc R U . . .
C12_7 C 0.5234(2) 0.55526(11) 0.20158(15) 0.0487(8) Uani 1 1 d . . . . .
H01A_7 H 0.481210 0.545089 0.178831 0.073 Uiso 1 1 calc R U . . .
H01B_7 H 0.506191 0.571736 0.230535 0.073 Uiso 1 1 calc R U . . .
H01C_7 H 0.552061 0.530373 0.215238 0.073 Uiso 1 1 calc R U . . .
C1_8 C 0.4054(4) 0.33768(19) 0.50591(19) 0.0734(15) Uani 0.523(4) 1 d G U P A 1
H1_8 H 0.414231 0.321924 0.537431 0.088 Uiso 0.523(4) 1 calc R U P A 1
C2_8 C 0.3737(3) 0.31705(14) 0.4611(2) 0.0745(16) Uani 0.523(4) 1 d G U P A 1
H2_8 H 0.361095 0.287297 0.462268 0.089 Uiso 0.523(4) 1 calc R U P A 1
C3_8 C 0.3607(3) 0.34027(18) 0.4147(2) 0.0690(15) Uani 0.523(4) 1 d G U P A 1
H3_8 H 0.339182 0.326272 0.384289 0.083 Uiso 0.523(4) 1 calc R U P A 1
C4_8 C 0.3793(3) 0.38412(18) 0.41299(19) 0.0668(15) Uani 0.523(4) 1 d G U P A 1
H4_8 H 0.370401 0.399878 0.381470 0.080 Uiso 0.523(4) 1 calc R U P A 1
C5_8 C 0.4109(3) 0.40475(15) 0.4578(2) 0.0683(15) Uani 0.523(4) 1 d G U P A 1
H5_8 H 0.423529 0.434508 0.456634 0.082 Uiso 0.523(4) 1 calc R U P A 1
C6_8 C 0.4240(3) 0.3815(2) 0.5042(2) 0.0723(15) Uani 0.523(4) 1 d G U P A 1
H6_8 H 0.445446 0.395531 0.534616 0.087 Uiso 0.523(4) 1 calc R U P A 1
C1_18 C 0.2791(2) 0.3651(2) 0.4500(2) 0.0702(17) Uani 0.477(4) 1 d G U P A -2
H1_18 H 0.230999 0.362860 0.433267 0.084 Uiso 0.477(4) 1 calc R U P A -2
C2_18 C 0.2897(3) 0.3786(2) 0.5019(2) 0.0680(18) Uani 0.477(4) 1 d G U P A -2
H2_18 H 0.248759 0.385678 0.520309 0.082 Uiso 0.477(4) 1 calc R U P A -2
C3_18 C 0.3606(3) 0.3819(2) 0.5266(2) 0.0689(16) Uani 0.477(4) 1 d G U P A -2
H3_18 H 0.367767 0.391108 0.561761 0.083 Uiso 0.477(4) 1 calc R U P A -2
C4_18 C 0.4209(2) 0.3715(3) 0.4994(3) 0.0734(15) Uani 0.477(4) 1 d G U P A -2
H4_18 H 0.469014 0.373722 0.516173 0.088 Uiso 0.477(4) 1 calc R U P A -2
C5_18 C 0.4103(3) 0.3579(3) 0.4476(3) 0.0737(13) Uani 0.477(4) 1 d G U P A -2
H5_18 H 0.451254 0.350900 0.429136 0.088 Uiso 0.477(4) 1 calc R U P A -2
C6_18 C 0.3394(3) 0.3547(3) 0.4229(2) 0.0730(16) Uani 0.477(4) 1 d G U P A -2
H6_18 H 0.332250 0.345474 0.387681 0.088 Uiso 0.477(4) 1 calc R U P A -2
C1_9 C 0.2521(9) 0.43410(16) 0.0246(5) 0.0735(19) Uani 0.5 1 d G U P B -1
H1_9 H 0.252512 0.405367 0.037601 0.088 Uiso 0.5 1 calc R U P B -1
C2_9 C 0.2506(5) 0.4691(2) 0.0588(3) 0.074(2) Uani 0.5 1 d G U P B -1
H2_9 H 0.250003 0.464151 0.095092 0.088 Uiso 0.5 1 calc R U P B -1
C3_9 C 0.2499(6) 0.51147(19) 0.0396(3) 0.079(2) Uani 0.5 1 d G U P B -1
H3_9 H 0.248848 0.535234 0.062857 0.095 Uiso 0.5 1 calc R U P B -1
C4_9 C 0.2507(6) 0.51880(17) -0.0138(3) 0.085(2) Uani 0.5 1 d G U P B -1
H4_9 H 0.250228 0.547536 -0.026864 0.102 Uiso 0.5 1 calc R U P B -1
C5_9 C 0.2522(6) 0.4838(3) -0.0481(3) 0.078(2) Uani 0.5 1 d G U P B -1
H5_9 H 0.252738 0.488752 -0.084355 0.094 Uiso 0.5 1 calc R U P B -1
C6_9 C 0.2529(9) 0.4414(2) -0.0289(4) 0.0724(19) Uani 0.5 1 d G U P B -1
H6_9 H 0.253886 0.417667 -0.052116 0.087 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Be1_1 O1_1 1.665(4) . ?
Be1_1 N2_1 1.693(5) . ?
Be1_1 C1_2 1.827(5) . ?
Be1_1 Br1_1 2.190(4) . ?
C1_1 N1_1 1.101(4) . ?
C1_1 O1_1 1.251(4) . ?
N1_1 Be3_1 1.712(5) 7_565 ?
Be2_1 O2_1 1.666(4) . ?
Be2_1 N3_1 1.695(4) . ?
Be2_1 C1_4 1.836(5) . ?
Be2_1 Br2_1 2.186(4) . ?
C2_1 N2_1 1.128(4) . ?
C2_1 O2_1 1.234(4) . ?
Be3_1 O3_1 1.665(4) . ?
Be3_1 C1_6 1.829(4) . ?
Be3_1 Br3_1 2.181(4) . ?
C3_1 N3_1 1.138(4) . ?
C3_1 O3_1 1.231(3) . ?
C1_2 N1_2 1.296(4) . ?
C1_2 C2_2 1.529(4) . ?
N1_2 C1_3 1.464(4) . ?
N1_2 C4_2 1.541(4) . ?
C2_2 C5_2 1.525(5) . ?
C2_2 C3_2 1.541(5) . ?
C2_2 C6_2 1.544(5) . ?
C3_2 C4_2 1.520(5) . ?
C3_2 H020_2 0.9900 . ?
C3_2 H021_2 0.9900 . ?
C4_2 C7_2 1.522(5) . ?
C4_2 C8_2 1.525(5) . ?
C5_2 H02X_2 0.9800 . ?
C5_2 H02Y_2 0.9800 . ?
C5_2 H02Z_2 0.9800 . ?
C6_2 H030_2 0.9800 . ?
C6_2 H031_2 0.9800 . ?
C6_2 H032_2 0.9800 . ?
C7_2 H01R_2 0.9800 . ?
C7_2 H01S_2 0.9800 . ?
C7_2 H01T_2 0.9800 . ?
C8_2 H02C_2 0.9800 . ?
C8_2 H02D_2 0.9800 . ?
C8_2 H02E_2 0.9800 . ?
C1_3 C6_3 1.407(4) . ?
C1_3 C2_3 1.408(5) . ?
C2_3 C3_3 1.389(5) . ?
C2_3 C8_3 1.524(5) . ?
C3_3 C4_3 1.374(5) . ?
C3_3 H02I_3 0.9500 . ?
C4_3 C5_3 1.379(5) . ?
C4_3 H01W_3 0.9500 . ?
C5_3 C6_3 1.397(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.515(5) . ?
C7_3 C12_3 1.537(5) . ?
C7_3 C11_3 1.538(4) . ?
C7_3 H7_3 1.0000 . ?
C8_3 C9_3 1.533(5) . ?
C8_3 C10_3 1.539(5) . ?
C8_3 H8_3 1.0000 . ?
C9_3 H02J_3 0.9800 . ?
C9_3 H02K_3 0.9800 . ?
C9_3 H02L_3 0.9800 . ?
C10_3 H02O_3 0.9800 . ?
C10_3 H02P_3 0.9800 . ?
C10_3 H02Q_3 0.9800 . ?
C11_3 H01X_3 0.9800 . ?
C11_3 H01Y_3 0.9800 . ?
C11_3 H01Z_3 0.9800 . ?
C12_3 H01G_3 0.9800 . ?
C12_3 H01H_3 0.9800 . ?
C12_3 H01I_3 0.9800 . ?
C1_4 N1_4 1.293(4) . ?
C1_4 C2_4 1.523(4) . ?
N1_4 C1_5 1.460(4) . ?
N1_4 C4_4 1.533(4) . ?
C2_4 C5_4 1.522(4) . ?
C2_4 C6_4 1.544(4) . ?
C2_4 C3_4 1.545(4) . ?
C3_4 C4_4 1.522(4) . ?
C3_4 H01U_4 0.9900 . ?
C3_4 H01V_4 0.9900 . ?
C4_4 C7_4 1.529(5) . ?
C4_4 C8_4 1.530(4) . ?
C5_4 H02F_4 0.9800 . ?
C5_4 H02G_4 0.9800 . ?
C5_4 H02H_4 0.9800 . ?
C6_4 H036_4 0.9800 . ?
C6_4 H037_4 0.9800 . ?
C6_4 H038_4 0.9800 . ?
C7_4 H028_4 0.9800 . ?
C7_4 H029_4 0.9800 . ?
C7_4 H02A_4 0.9800 . ?
C8_4 H01J_4 0.9800 . ?
C8_4 H01K_4 0.9800 . ?
C8_4 H01L_4 0.9800 . ?
C1_5 C6_5 1.405(4) . ?
C1_5 C2_5 1.407(4) . ?
C2_5 C3_5 1.394(5) . ?
C2_5 C8_5 1.525(5) . ?
C3_5 C4_5 1.373(5) . ?
C3_5 H02M_5 0.9500 . ?
C4_5 C5_5 1.388(5) . ?
C4_5 H02N_5 0.9500 . ?
C5_5 C6_5 1.396(4) . ?
C5_5 H02B_5 0.9500 . ?
C6_5 C7_5 1.523(4) . ?
C7_5 C10_5 1.534(5) . ?
C7_5 C9_5 1.539(5) . ?
C7_5 H7_5 1.0000 . ?
C8_5 C11_5 1.532(5) . ?
C8_5 C12_5 1.535(5) . ?
C8_5 H8_5 1.0000 . ?
C9_5 H010_5 0.9800 . ?
C9_5 H014_5 0.9800 . ?
C9_5 H015_5 0.9800 . ?
C10_5 H02U_5 0.9800 . ?
C10_5 H02V_5 0.9800 . ?
C10_5 H02W_5 0.9800 . ?
C11_5 H02R_5 0.9800 . ?
C11_5 H02S_5 0.9800 . ?
C11_5 H02T_5 0.9800 . ?
C12_5 H033_5 0.9800 . ?
C12_5 H034_5 0.9800 . ?
C12_5 H035_5 0.9800 . ?
C1_6 N1_6 1.292(4) . ?
C1_6 C2_6 1.525(4) . ?
N1_6 C1_7 1.465(4) . ?
N1_6 C4_6 1.541(3) . ?
C2_6 C6_6 1.528(4) . ?
C2_6 C3_6 1.540(4) . ?
C2_6 C5_6 1.542(4) . ?
C3_6 C4_6 1.537(5) . ?
C3_6 H01P_6 0.9900 . ?
C3_6 H01Q_6 0.9900 . ?
C4_6 C7_6 1.518(5) . ?
C4_6 C8_6 1.526(4) . ?
C5_6 H00A_6 0.9800 . ?
C5_6 H00B_6 0.9800 . ?
C5_6 H00C_6 0.9800 . ?
C6_6 H025_6 0.9800 . ?
C6_6 H026_6 0.9800 . ?
C6_6 H027_6 0.9800 . ?
C7_6 H022_6 0.9800 . ?
C7_6 H023_6 0.9800 . ?
C7_6 H024_6 0.9800 . ?
C8_6 H01D_6 0.9800 . ?
C8_6 H01E_6 0.9800 . ?
C8_6 H01F_6 0.9800 . ?
C1_7 C2_7 1.400(4) . ?
C1_7 C6_7 1.405(4) . ?
C2_7 C3_7 1.397(5) . ?
C2_7 C7_7 1.525(4) . ?
C3_7 C4_7 1.371(5) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.384(5) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.393(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C8_7 1.521(4) . ?
C7_7 C9_7 1.528(5) . ?
C7_7 C10_7 1.541(5) . ?
C7_7 H7_7 1.0000 . ?
C8_7 C11_7 1.527(4) . ?
C8_7 C12_7 1.531(4) . ?
C8_7 H8_7 1.0000 . ?
C9_7 H039_7 0.9800 . ?
C9_7 H03A_7 0.9800 . ?
C9_7 H03B_7 0.9800 . ?
C10_7 H016_7 0.9800 . ?
C10_7 H017_7 0.9800 . ?
C10_7 H019_7 0.9800 . ?
C11_7 H01M_7 0.9800 . ?
C11_7 H01N_7 0.9800 . ?
C11_7 H01O_7 0.9800 . ?
C12_7 H01A_7 0.9800 . ?
C12_7 H01B_7 0.9800 . ?
C12_7 H01C_7 0.9800 . ?
C1_8 C2_8 1.4000 . ?
C1_8 C6_8 1.4000 . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.3999 . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.4000 . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.4000 . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.4000 . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_18 C6_18 1.4000 . ?
C1_18 C2_18 1.4001 . ?
C1_18 H1_18 0.9500 . ?
C2_18 C3_18 1.4000 . ?
C2_18 H2_18 0.9500 . ?
C3_18 C4_18 1.4000 . ?
C3_18 H3_18 0.9500 . ?
C4_18 C5_18 1.4000 . ?
C4_18 H4_18 0.9500 . ?
C5_18 C6_18 1.4000 . ?
C5_18 H5_18 0.9500 . ?
C6_18 H6_18 0.9500 . ?
C1_9 C6_9 1.3999 . ?
C1_9 C2_9 1.4000 . ?
C1_9 H1_9 0.9500 . ?
C2_9 C3_9 1.3999 . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.4000 . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.4000 . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.4000 . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 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
O1_1 Be1_1 N2_1 108.3(2) . . ?
O1_1 Be1_1 C1_2 112.1(3) . . ?
N2_1 Be1_1 C1_2 104.0(2) . . ?
O1_1 Be1_1 Br1_1 106.6(2) . . ?
N2_1 Be1_1 Br1_1 111.2(2) . . ?
C1_2 Be1_1 Br1_1 114.6(2) . . ?
N1_1 C1_1 O1_1 177.4(3) . . ?
C1_1 O1_1 Be1_1 130.9(2) . . ?
C1_1 N1_1 Be3_1 168.3(3) . 7_565 ?
O2_1 Be2_1 N3_1 108.6(3) . . ?
O2_1 Be2_1 C1_4 111.6(2) . . ?
N3_1 Be2_1 C1_4 103.7(2) . . ?
O2_1 Be2_1 Br2_1 107.2(2) . . ?
N3_1 Be2_1 Br2_1 110.1(2) . . ?
C1_4 Be2_1 Br2_1 115.4(2) . . ?
N2_1 C2_1 O2_1 177.3(3) . . ?
C2_1 O2_1 Be2_1 130.1(2) . . ?
C2_1 N2_1 Be1_1 167.1(3) . . ?
O3_1 Be3_1 N1_1 108.3(2) . 7_565 ?
O3_1 Be3_1 C1_6 112.0(2) . . ?
N1_1 Be3_1 C1_6 104.1(2) 7_565 . ?
O3_1 Be3_1 Br3_1 106.83(19) . . ?
N1_1 Be3_1 Br3_1 110.8(2) 7_565 . ?
C1_6 Be3_1 Br3_1 114.7(2) . . ?
N3_1 C3_1 O3_1 178.0(3) . . ?
C3_1 O3_1 Be3_1 131.6(2) . . ?
C3_1 N3_1 Be2_1 167.3(3) . . ?
N1_2 C1_2 C2_2 108.4(3) . . ?
N1_2 C1_2 Be1_1 128.5(3) . . ?
C2_2 C1_2 Be1_1 122.6(3) . . ?
C1_2 N1_2 C1_3 122.6(3) . . ?
C1_2 N1_2 C4_2 116.2(3) . . ?
C1_3 N1_2 C4_2 121.1(2) . . ?
C5_2 C2_2 C1_2 113.7(3) . . ?
C5_2 C2_2 C3_2 111.2(3) . . ?
C1_2 C2_2 C3_2 103.7(2) . . ?
C5_2 C2_2 C6_2 108.7(3) . . ?
C1_2 C2_2 C6_2 106.9(3) . . ?
C3_2 C2_2 C6_2 112.6(3) . . ?
C4_2 C3_2 C2_2 107.1(3) . . ?
C4_2 C3_2 H020_2 110.3 . . ?
C2_2 C3_2 H020_2 110.3 . . ?
C4_2 C3_2 H021_2 110.3 . . ?
C2_2 C3_2 H021_2 110.3 . . ?
H020_2 C3_2 H021_2 108.5 . . ?
C3_2 C4_2 C7_2 112.0(3) . . ?
C3_2 C4_2 C8_2 113.7(3) . . ?
C7_2 C4_2 C8_2 108.8(3) . . ?
C3_2 C4_2 N1_2 100.3(2) . . ?
C7_2 C4_2 N1_2 110.2(2) . . ?
C8_2 C4_2 N1_2 111.6(3) . . ?
C2_2 C5_2 H02X_2 109.5 . . ?
C2_2 C5_2 H02Y_2 109.5 . . ?
H02X_2 C5_2 H02Y_2 109.5 . . ?
C2_2 C5_2 H02Z_2 109.5 . . ?
H02X_2 C5_2 H02Z_2 109.5 . . ?
H02Y_2 C5_2 H02Z_2 109.5 . . ?
C2_2 C6_2 H030_2 109.5 . . ?
C2_2 C6_2 H031_2 109.5 . . ?
H030_2 C6_2 H031_2 109.5 . . ?
C2_2 C6_2 H032_2 109.5 . . ?
H030_2 C6_2 H032_2 109.5 . . ?
H031_2 C6_2 H032_2 109.5 . . ?
C4_2 C7_2 H01R_2 109.5 . . ?
C4_2 C7_2 H01S_2 109.5 . . ?
H01R_2 C7_2 H01S_2 109.5 . . ?
C4_2 C7_2 H01T_2 109.5 . . ?
H01R_2 C7_2 H01T_2 109.5 . . ?
H01S_2 C7_2 H01T_2 109.5 . . ?
C4_2 C8_2 H02C_2 109.5 . . ?
C4_2 C8_2 H02D_2 109.5 . . ?
H02C_2 C8_2 H02D_2 109.5 . . ?
C4_2 C8_2 H02E_2 109.5 . . ?
H02C_2 C8_2 H02E_2 109.5 . . ?
H02D_2 C8_2 H02E_2 109.5 . . ?
C6_3 C1_3 C2_3 122.0(3) . . ?
C6_3 C1_3 N1_2 119.9(3) . . ?
C2_3 C1_3 N1_2 118.0(3) . . ?
C3_3 C2_3 C1_3 117.5(3) . . ?
C3_3 C2_3 C8_3 118.8(3) . . ?
C1_3 C2_3 C8_3 123.6(3) . . ?
C4_3 C3_3 C2_3 121.6(3) . . ?
C4_3 C3_3 H02I_3 119.2 . . ?
C2_3 C3_3 H02I_3 119.2 . . ?
C3_3 C4_3 C5_3 120.0(3) . . ?
C3_3 C4_3 H01W_3 120.0 . . ?
C5_3 C4_3 H01W_3 120.0 . . ?
C4_3 C5_3 C6_3 121.5(3) . . ?
C4_3 C5_3 H5_3 119.2 . . ?
C6_3 C5_3 H5_3 119.2 . . ?
C5_3 C6_3 C1_3 117.2(3) . . ?
C5_3 C6_3 C7_3 118.1(3) . . ?
C1_3 C6_3 C7_3 124.6(3) . . ?
C6_3 C7_3 C12_3 111.8(3) . . ?
C6_3 C7_3 C11_3 111.0(3) . . ?
C12_3 C7_3 C11_3 108.7(3) . . ?
C6_3 C7_3 H7_3 108.4 . . ?
C12_3 C7_3 H7_3 108.4 . . ?
C11_3 C7_3 H7_3 108.4 . . ?
C2_3 C8_3 C9_3 110.6(3) . . ?
C2_3 C8_3 C10_3 111.5(3) . . ?
C9_3 C8_3 C10_3 110.8(3) . . ?
C2_3 C8_3 H8_3 107.9 . . ?
C9_3 C8_3 H8_3 107.9 . . ?
C10_3 C8_3 H8_3 107.9 . . ?
C8_3 C9_3 H02J_3 109.5 . . ?
C8_3 C9_3 H02K_3 109.5 . . ?
H02J_3 C9_3 H02K_3 109.5 . . ?
C8_3 C9_3 H02L_3 109.5 . . ?
H02J_3 C9_3 H02L_3 109.5 . . ?
H02K_3 C9_3 H02L_3 109.5 . . ?
C8_3 C10_3 H02O_3 109.5 . . ?
C8_3 C10_3 H02P_3 109.5 . . ?
H02O_3 C10_3 H02P_3 109.5 . . ?
C8_3 C10_3 H02Q_3 109.5 . . ?
H02O_3 C10_3 H02Q_3 109.5 . . ?
H02P_3 C10_3 H02Q_3 109.5 . . ?
C7_3 C11_3 H01X_3 109.5 . . ?
C7_3 C11_3 H01Y_3 109.5 . . ?
H01X_3 C11_3 H01Y_3 109.5 . . ?
C7_3 C11_3 H01Z_3 109.5 . . ?
H01X_3 C11_3 H01Z_3 109.5 . . ?
H01Y_3 C11_3 H01Z_3 109.5 . . ?
C7_3 C12_3 H01G_3 109.5 . . ?
C7_3 C12_3 H01H_3 109.5 . . ?
H01G_3 C12_3 H01H_3 109.5 . . ?
C7_3 C12_3 H01I_3 109.5 . . ?
H01G_3 C12_3 H01I_3 109.5 . . ?
H01H_3 C12_3 H01I_3 109.5 . . ?
N1_4 C1_4 C2_4 108.5(3) . . ?
N1_4 C1_4 Be2_1 129.1(3) . . ?
C2_4 C1_4 Be2_1 121.9(2) . . ?
C1_4 N1_4 C1_5 123.9(3) . . ?
C1_4 N1_4 C4_4 116.5(2) . . ?
C1_5 N1_4 C4_4 119.6(2) . . ?
C5_4 C2_4 C1_4 113.7(3) . . ?
C5_4 C2_4 C6_4 109.3(3) . . ?
C1_4 C2_4 C6_4 107.0(2) . . ?
C5_4 C2_4 C3_4 111.0(3) . . ?
C1_4 C2_4 C3_4 103.2(2) . . ?
C6_4 C2_4 C3_4 112.5(3) . . ?
C4_4 C3_4 C2_4 107.0(3) . . ?
C4_4 C3_4 H01U_4 110.3 . . ?
C2_4 C3_4 H01U_4 110.3 . . ?
C4_4 C3_4 H01V_4 110.3 . . ?
C2_4 C3_4 H01V_4 110.3 . . ?
H01U_4 C3_4 H01V_4 108.6 . . ?
C3_4 C4_4 C7_4 112.0(3) . . ?
C3_4 C4_4 C8_4 113.6(3) . . ?
C7_4 C4_4 C8_4 108.8(3) . . ?
C3_4 C4_4 N1_4 100.0(2) . . ?
C7_4 C4_4 N1_4 110.2(3) . . ?
C8_4 C4_4 N1_4 112.0(2) . . ?
C2_4 C5_4 H02F_4 109.5 . . ?
C2_4 C5_4 H02G_4 109.5 . . ?
H02F_4 C5_4 H02G_4 109.5 . . ?
C2_4 C5_4 H02H_4 109.5 . . ?
H02F_4 C5_4 H02H_4 109.5 . . ?
H02G_4 C5_4 H02H_4 109.5 . . ?
C2_4 C6_4 H036_4 109.5 . . ?
C2_4 C6_4 H037_4 109.5 . . ?
H036_4 C6_4 H037_4 109.5 . . ?
C2_4 C6_4 H038_4 109.5 . . ?
H036_4 C6_4 H038_4 109.5 . . ?
H037_4 C6_4 H038_4 109.5 . . ?
C4_4 C7_4 H028_4 109.5 . . ?
C4_4 C7_4 H029_4 109.5 . . ?
H028_4 C7_4 H029_4 109.5 . . ?
C4_4 C7_4 H02A_4 109.5 . . ?
H028_4 C7_4 H02A_4 109.5 . . ?
H029_4 C7_4 H02A_4 109.5 . . ?
C4_4 C8_4 H01J_4 109.5 . . ?
C4_4 C8_4 H01K_4 109.5 . . ?
H01J_4 C8_4 H01K_4 109.5 . . ?
C4_4 C8_4 H01L_4 109.5 . . ?
H01J_4 C8_4 H01L_4 109.5 . . ?
H01K_4 C8_4 H01L_4 109.5 . . ?
C6_5 C1_5 C2_5 121.8(3) . . ?
C6_5 C1_5 N1_4 120.5(3) . . ?
C2_5 C1_5 N1_4 117.8(3) . . ?
C3_5 C2_5 C1_5 117.6(3) . . ?
C3_5 C2_5 C8_5 118.5(3) . . ?
C1_5 C2_5 C8_5 123.8(3) . . ?
C4_5 C3_5 C2_5 121.7(3) . . ?
C4_5 C3_5 H02M_5 119.2 . . ?
C2_5 C3_5 H02M_5 119.2 . . ?
C3_5 C4_5 C5_5 120.0(3) . . ?
C3_5 C4_5 H02N_5 120.0 . . ?
C5_5 C4_5 H02N_5 120.0 . . ?
C4_5 C5_5 C6_5 121.0(3) . . ?
C4_5 C5_5 H02B_5 119.5 . . ?
C6_5 C5_5 H02B_5 119.5 . . ?
C5_5 C6_5 C1_5 117.9(3) . . ?
C5_5 C6_5 C7_5 117.7(3) . . ?
C1_5 C6_5 C7_5 124.3(3) . . ?
C6_5 C7_5 C10_5 112.8(3) . . ?
C6_5 C7_5 C9_5 110.3(3) . . ?
C10_5 C7_5 C9_5 108.4(3) . . ?
C6_5 C7_5 H7_5 108.4 . . ?
C10_5 C7_5 H7_5 108.4 . . ?
C9_5 C7_5 H7_5 108.4 . . ?
C2_5 C8_5 C11_5 109.9(3) . . ?
C2_5 C8_5 C12_5 112.6(3) . . ?
C11_5 C8_5 C12_5 110.3(3) . . ?
C2_5 C8_5 H8_5 108.0 . . ?
C11_5 C8_5 H8_5 108.0 . . ?
C12_5 C8_5 H8_5 108.0 . . ?
C7_5 C9_5 H010_5 109.5 . . ?
C7_5 C9_5 H014_5 109.5 . . ?
H010_5 C9_5 H014_5 109.5 . . ?
C7_5 C9_5 H015_5 109.5 . . ?
H010_5 C9_5 H015_5 109.5 . . ?
H014_5 C9_5 H015_5 109.5 . . ?
C7_5 C10_5 H02U_5 109.5 . . ?
C7_5 C10_5 H02V_5 109.5 . . ?
H02U_5 C10_5 H02V_5 109.5 . . ?
C7_5 C10_5 H02W_5 109.5 . . ?
H02U_5 C10_5 H02W_5 109.5 . . ?
H02V_5 C10_5 H02W_5 109.5 . . ?
C8_5 C11_5 H02R_5 109.5 . . ?
C8_5 C11_5 H02S_5 109.5 . . ?
H02R_5 C11_5 H02S_5 109.5 . . ?
C8_5 C11_5 H02T_5 109.5 . . ?
H02R_5 C11_5 H02T_5 109.5 . . ?
H02S_5 C11_5 H02T_5 109.5 . . ?
C8_5 C12_5 H033_5 109.5 . . ?
C8_5 C12_5 H034_5 109.5 . . ?
H033_5 C12_5 H034_5 109.5 . . ?
C8_5 C12_5 H035_5 109.5 . . ?
H033_5 C12_5 H035_5 109.5 . . ?
H034_5 C12_5 H035_5 109.5 . . ?
N1_6 C1_6 C2_6 108.6(2) . . ?
N1_6 C1_6 Be3_1 128.2(2) . . ?
C2_6 C1_6 Be3_1 122.8(3) . . ?
C1_6 N1_6 C1_7 123.6(2) . . ?
C1_6 N1_6 C4_6 116.6(2) . . ?
C1_7 N1_6 C4_6 119.7(2) . . ?
C1_6 C2_6 C6_6 114.1(2) . . ?
C1_6 C2_6 C3_6 103.5(2) . . ?
C6_6 C2_6 C3_6 111.6(3) . . ?
C1_6 C2_6 C5_6 106.4(2) . . ?
C6_6 C2_6 C5_6 108.9(3) . . ?
C3_6 C2_6 C5_6 112.3(3) . . ?
C4_6 C3_6 C2_6 107.1(2) . . ?
C4_6 C3_6 H01P_6 110.3 . . ?
C2_6 C3_6 H01P_6 110.3 . . ?
C4_6 C3_6 H01Q_6 110.3 . . ?
C2_6 C3_6 H01Q_6 110.3 . . ?
H01P_6 C3_6 H01Q_6 108.6 . . ?
C7_6 C4_6 C8_6 109.1(3) . . ?
C7_6 C4_6 C3_6 112.1(3) . . ?
C8_6 C4_6 C3_6 113.4(3) . . ?
C7_6 C4_6 N1_6 110.1(2) . . ?
C8_6 C4_6 N1_6 112.5(2) . . ?
C3_6 C4_6 N1_6 99.5(2) . . ?
C2_6 C5_6 H00A_6 109.5 . . ?
C2_6 C5_6 H00B_6 109.5 . . ?
H00A_6 C5_6 H00B_6 109.5 . . ?
C2_6 C5_6 H00C_6 109.5 . . ?
H00A_6 C5_6 H00C_6 109.5 . . ?
H00B_6 C5_6 H00C_6 109.5 . . ?
C2_6 C6_6 H025_6 109.5 . . ?
C2_6 C6_6 H026_6 109.5 . . ?
H025_6 C6_6 H026_6 109.5 . . ?
C2_6 C6_6 H027_6 109.5 . . ?
H025_6 C6_6 H027_6 109.5 . . ?
H026_6 C6_6 H027_6 109.5 . . ?
C4_6 C7_6 H022_6 109.5 . . ?
C4_6 C7_6 H023_6 109.5 . . ?
H022_6 C7_6 H023_6 109.5 . . ?
C4_6 C7_6 H024_6 109.5 . . ?
H022_6 C7_6 H024_6 109.5 . . ?
H023_6 C7_6 H024_6 109.5 . . ?
C4_6 C8_6 H01D_6 109.5 . . ?
C4_6 C8_6 H01E_6 109.5 . . ?
H01D_6 C8_6 H01E_6 109.5 . . ?
C4_6 C8_6 H01F_6 109.5 . . ?
H01D_6 C8_6 H01F_6 109.5 . . ?
H01E_6 C8_6 H01F_6 109.5 . . ?
C2_7 C1_7 C6_7 122.1(3) . . ?
C2_7 C1_7 N1_6 120.3(3) . . ?
C6_7 C1_7 N1_6 117.6(2) . . ?
C3_7 C2_7 C1_7 117.2(3) . . ?
C3_7 C2_7 C7_7 117.8(3) . . ?
C1_7 C2_7 C7_7 124.8(3) . . ?
C4_7 C3_7 C2_7 122.0(3) . . ?
C4_7 C3_7 H3_7 119.0 . . ?
C2_7 C3_7 H3_7 119.0 . . ?
C3_7 C4_7 C5_7 119.5(3) . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C4_7 C5_7 C6_7 121.5(3) . . ?
C4_7 C5_7 H5_7 119.3 . . ?
C6_7 C5_7 H5_7 119.3 . . ?
C5_7 C6_7 C1_7 117.5(3) . . ?
C5_7 C6_7 C8_7 118.3(3) . . ?
C1_7 C6_7 C8_7 124.1(3) . . ?
C2_7 C7_7 C9_7 112.4(3) . . ?
C2_7 C7_7 C10_7 109.9(3) . . ?
C9_7 C7_7 C10_7 108.8(3) . . ?
C2_7 C7_7 H7_7 108.6 . . ?
C9_7 C7_7 H7_7 108.6 . . ?
C10_7 C7_7 H7_7 108.6 . . ?
C6_7 C8_7 C11_7 112.5(3) . . ?
C6_7 C8_7 C12_7 110.2(3) . . ?
C11_7 C8_7 C12_7 110.7(3) . . ?
C6_7 C8_7 H8_7 107.8 . . ?
C11_7 C8_7 H8_7 107.8 . . ?
C12_7 C8_7 H8_7 107.8 . . ?
C7_7 C9_7 H039_7 109.5 . . ?
C7_7 C9_7 H03A_7 109.5 . . ?
H039_7 C9_7 H03A_7 109.5 . . ?
C7_7 C9_7 H03B_7 109.5 . . ?
H039_7 C9_7 H03B_7 109.5 . . ?
H03A_7 C9_7 H03B_7 109.5 . . ?
C7_7 C10_7 H016_7 109.5 . . ?
C7_7 C10_7 H017_7 109.5 . . ?
H016_7 C10_7 H017_7 109.5 . . ?
C7_7 C10_7 H019_7 109.5 . . ?
H016_7 C10_7 H019_7 109.5 . . ?
H017_7 C10_7 H019_7 109.5 . . ?
C8_7 C11_7 H01M_7 109.5 . . ?
C8_7 C11_7 H01N_7 109.5 . . ?
H01M_7 C11_7 H01N_7 109.5 . . ?
C8_7 C11_7 H01O_7 109.5 . . ?
H01M_7 C11_7 H01O_7 109.5 . . ?
H01N_7 C11_7 H01O_7 109.5 . . ?
C8_7 C12_7 H01A_7 109.5 . . ?
C8_7 C12_7 H01B_7 109.5 . . ?
H01A_7 C12_7 H01B_7 109.5 . . ?
C8_7 C12_7 H01C_7 109.5 . . ?
H01A_7 C12_7 H01C_7 109.5 . . ?
H01B_7 C12_7 H01C_7 109.5 . . ?
C2_8 C1_8 C6_8 120.0 . . ?
C2_8 C1_8 H1_8 120.0 . . ?
C6_8 C1_8 H1_8 120.0 . . ?
C3_8 C2_8 C1_8 120.0 . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C2_8 C3_8 C4_8 120.0 . . ?
C2_8 C3_8 H3_8 120.0 . . ?
C4_8 C3_8 H3_8 120.0 . . ?
C5_8 C4_8 C3_8 120.0 . . ?
C5_8 C4_8 H4_8 120.0 . . ?
C3_8 C4_8 H4_8 120.0 . . ?
C4_8 C5_8 C6_8 120.0 . . ?
C4_8 C5_8 H5_8 120.0 . . ?
C6_8 C5_8 H5_8 120.0 . . ?
C5_8 C6_8 C1_8 120.0 . . ?
C5_8 C6_8 H6_8 120.0 . . ?
C1_8 C6_8 H6_8 120.0 . . ?
C6_18 C1_18 C2_18 120.0 . . ?
C6_18 C1_18 H1_18 120.0 . . ?
C2_18 C1_18 H1_18 120.0 . . ?
C3_18 C2_18 C1_18 120.0 . . ?
C3_18 C2_18 H2_18 120.0 . . ?
C1_18 C2_18 H2_18 120.0 . . ?
C4_18 C3_18 C2_18 120.0 . . ?
C4_18 C3_18 H3_18 120.0 . . ?
C2_18 C3_18 H3_18 120.0 . . ?
C5_18 C4_18 C3_18 120.0 . . ?
C5_18 C4_18 H4_18 120.0 . . ?
C3_18 C4_18 H4_18 120.0 . . ?
C4_18 C5_18 C6_18 120.0 . . ?
C4_18 C5_18 H5_18 120.0 . . ?
C6_18 C5_18 H5_18 120.0 . . ?
C5_18 C6_18 C1_18 120.0 . . ?
C5_18 C6_18 H6_18 120.0 . . ?
C1_18 C6_18 H6_18 120.0 . . ?
C6_9 C1_9 C2_9 120.0 . . ?
C6_9 C1_9 H1_9 120.0 . . ?
C2_9 C1_9 H1_9 120.0 . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C3_9 C2_9 H2_9 120.0 . . ?
C1_9 C2_9 H2_9 120.0 . . ?
C2_9 C3_9 C4_9 120.0 . . ?
C2_9 C3_9 H3_9 120.0 . . ?
C4_9 C3_9 H3_9 120.0 . . ?
C5_9 C4_9 C3_9 120.0 . . ?
C5_9 C4_9 H4_9 120.0 . . ?
C3_9 C4_9 H4_9 120.0 . . ?
C4_9 C5_9 C6_9 120.0 . . ?
C4_9 C5_9 H5_9 120.0 . . ?
C6_9 C5_9 H5_9 120.0 . . ?
C1_9 C6_9 C5_9 120.0 . . ?
C1_9 C6_9 H6_9 120.0 . . ?
C5_9 C6_9 H6_9 120.0 . . ?

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
N2_1 Be1_1 O1_1 C1_1 -83.8(3) . . . . ?
C1_2 Be1_1 O1_1 C1_1 162.0(3) . . . . ?
Br1_1 Be1_1 O1_1 C1_1 35.9(4) . . . . ?
N3_1 Be2_1 O2_1 C2_1 84.4(3) . . . . ?
C1_4 Be2_1 O2_1 C2_1 -161.8(3) . . . . ?
Br2_1 Be2_1 O2_1 C2_1 -34.5(4) . . . . ?
O1_1 Be1_1 N2_1 C2_1 -141.0(12) . . . . ?
C1_2 Be1_1 N2_1 C2_1 -21.6(14) . . . . ?
Br1_1 Be1_1 N2_1 C2_1 102.2(13) . . . . ?
N1_1 Be3_1 O3_1 C3_1 -85.0(4) 7_565 . . . ?
C1_6 Be3_1 O3_1 C3_1 160.8(3) . . . . ?
Br3_1 Be3_1 O3_1 C3_1 34.4(4) . . . . ?
O2_1 Be2_1 N3_1 C3_1 141.4(13) . . . . ?
C1_4 Be2_1 N3_1 C3_1 22.5(14) . . . . ?
Br2_1 Be2_1 N3_1 C3_1 -101.6(13) . . . . ?
O1_1 Be1_1 C1_2 N1_2 17.0(4) . . . . ?
N2_1 Be1_1 C1_2 N1_2 -99.8(3) . . . . ?
Br1_1 Be1_1 C1_2 N1_2 138.6(3) . . . . ?
O1_1 Be1_1 C1_2 C2_2 -171.7(2) . . . . ?
N2_1 Be1_1 C1_2 C2_2 71.5(3) . . . . ?
Br1_1 Be1_1 C1_2 C2_2 -50.1(4) . . . . ?
C2_2 C1_2 N1_2 C1_3 171.8(3) . . . . ?
Be1_1 C1_2 N1_2 C1_3 -15.9(5) . . . . ?
C2_2 C1_2 N1_2 C4_2 -5.1(4) . . . . ?
Be1_1 C1_2 N1_2 C4_2 167.2(3) . . . . ?
N1_2 C1_2 C2_2 C5_2 137.0(3) . . . . ?
Be1_1 C1_2 C2_2 C5_2 -35.9(4) . . . . ?
N1_2 C1_2 C2_2 C3_2 16.1(3) . . . . ?
Be1_1 C1_2 C2_2 C3_2 -156.8(3) . . . . ?
N1_2 C1_2 C2_2 C6_2 -103.1(3) . . . . ?
Be1_1 C1_2 C2_2 C6_2 84.1(3) . . . . ?
C5_2 C2_2 C3_2 C4_2 -143.6(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -21.0(3) . . . . ?
C6_2 C2_2 C3_2 C4_2 94.2(3) . . . . ?
C2_2 C3_2 C4_2 C7_2 134.5(3) . . . . ?
C2_2 C3_2 C4_2 C8_2 -101.6(3) . . . . ?
C2_2 C3_2 C4_2 N1_2 17.6(3) . . . . ?
C1_2 N1_2 C4_2 C3_2 -8.2(4) . . . . ?
C1_3 N1_2 C4_2 C3_2 174.9(3) . . . . ?
C1_2 N1_2 C4_2 C7_2 -126.4(3) . . . . ?
C1_3 N1_2 C4_2 C7_2 56.6(4) . . . . ?
C1_2 N1_2 C4_2 C8_2 112.6(3) . . . . ?
C1_3 N1_2 C4_2 C8_2 -64.4(4) . . . . ?
C1_2 N1_2 C1_3 C6_3 91.7(4) . . . . ?
C4_2 N1_2 C1_3 C6_3 -91.5(3) . . . . ?
C1_2 N1_2 C1_3 C2_3 -85.2(4) . . . . ?
C4_2 N1_2 C1_3 C2_3 91.5(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 3.2(5) . . . . ?
N1_2 C1_3 C2_3 C3_3 -179.9(3) . . . . ?
C6_3 C1_3 C2_3 C8_3 -173.1(3) . . . . ?
N1_2 C1_3 C2_3 C8_3 3.8(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.7(5) . . . . ?
C8_3 C2_3 C3_3 C4_3 175.8(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.3(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.9(5) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.5(5) . . . . ?
C4_3 C5_3 C6_3 C7_3 -174.2(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 -3.6(5) . . . . ?
N1_2 C1_3 C6_3 C5_3 179.6(3) . . . . ?
C2_3 C1_3 C6_3 C7_3 171.8(3) . . . . ?
N1_2 C1_3 C6_3 C7_3 -5.0(5) . . . . ?
C5_3 C6_3 C7_3 C12_3 -62.5(4) . . . . ?
C1_3 C6_3 C7_3 C12_3 122.1(3) . . . . ?
C5_3 C6_3 C7_3 C11_3 59.1(4) . . . . ?
C1_3 C6_3 C7_3 C11_3 -116.3(3) . . . . ?
C3_3 C2_3 C8_3 C9_3 -71.0(4) . . . . ?
C1_3 C2_3 C8_3 C9_3 105.3(4) . . . . ?
C3_3 C2_3 C8_3 C10_3 52.8(4) . . . . ?
C1_3 C2_3 C8_3 C10_3 -130.9(3) . . . . ?
O2_1 Be2_1 C1_4 N1_4 -20.1(4) . . . . ?
N3_1 Be2_1 C1_4 N1_4 96.7(3) . . . . ?
Br2_1 Be2_1 C1_4 N1_4 -142.8(3) . . . . ?
O2_1 Be2_1 C1_4 C2_4 168.8(2) . . . . ?
N3_1 Be2_1 C1_4 C2_4 -74.5(3) . . . . ?
Br2_1 Be2_1 C1_4 C2_4 46.1(3) . . . . ?
C2_4 C1_4 N1_4 C1_5 -171.9(3) . . . . ?
Be2_1 C1_4 N1_4 C1_5 16.0(4) . . . . ?
C2_4 C1_4 N1_4 C4_4 6.2(3) . . . . ?
Be2_1 C1_4 N1_4 C4_4 -165.8(3) . . . . ?
N1_4 C1_4 C2_4 C5_4 -137.8(3) . . . . ?
Be2_1 C1_4 C2_4 C5_4 34.9(4) . . . . ?
N1_4 C1_4 C2_4 C6_4 101.4(3) . . . . ?
Be2_1 C1_4 C2_4 C6_4 -85.9(3) . . . . ?
N1_4 C1_4 C2_4 C3_4 -17.5(3) . . . . ?
Be2_1 C1_4 C2_4 C3_4 155.3(2) . . . . ?
C5_4 C2_4 C3_4 C4_4 144.5(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 22.3(3) . . . . ?
C6_4 C2_4 C3_4 C4_4 -92.7(3) . . . . ?
C2_4 C3_4 C4_4 C7_4 -135.0(3) . . . . ?
C2_4 C3_4 C4_4 C8_4 101.2(3) . . . . ?
C2_4 C3_4 C4_4 N1_4 -18.3(3) . . . . ?
C1_4 N1_4 C4_4 C3_4 7.9(3) . . . . ?
C1_5 N1_4 C4_4 C3_4 -173.8(2) . . . . ?
C1_4 N1_4 C4_4 C7_4 126.0(3) . . . . ?
C1_5 N1_4 C4_4 C7_4 -55.8(3) . . . . ?
C1_4 N1_4 C4_4 C8_4 -112.7(3) . . . . ?
C1_5 N1_4 C4_4 C8_4 65.5(3) . . . . ?
C1_4 N1_4 C1_5 C6_5 -89.8(4) . . . . ?
C4_4 N1_4 C1_5 C6_5 92.1(3) . . . . ?
C1_4 N1_4 C1_5 C2_5 89.3(4) . . . . ?
C4_4 N1_4 C1_5 C2_5 -88.8(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 -4.0(5) . . . . ?
N1_4 C1_5 C2_5 C3_5 176.9(3) . . . . ?
C6_5 C1_5 C2_5 C8_5 170.6(3) . . . . ?
N1_4 C1_5 C2_5 C8_5 -8.5(5) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.6(5) . . . . ?
C8_5 C2_5 C3_5 C4_5 -174.3(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 2.0(5) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.4(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.9(5) . . . . ?
C4_5 C5_5 C6_5 C7_5 174.6(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 4.6(5) . . . . ?
N1_4 C1_5 C6_5 C5_5 -176.3(3) . . . . ?
C2_5 C1_5 C6_5 C7_5 -171.6(3) . . . . ?
N1_4 C1_5 C6_5 C7_5 7.5(5) . . . . ?
C5_5 C6_5 C7_5 C10_5 61.5(4) . . . . ?
C1_5 C6_5 C7_5 C10_5 -122.2(3) . . . . ?
C5_5 C6_5 C7_5 C9_5 -59.9(4) . . . . ?
C1_5 C6_5 C7_5 C9_5 116.3(3) . . . . ?
C3_5 C2_5 C8_5 C11_5 72.4(4) . . . . ?
C1_5 C2_5 C8_5 C11_5 -102.2(4) . . . . ?
C3_5 C2_5 C8_5 C12_5 -51.0(4) . . . . ?
C1_5 C2_5 C8_5 C12_5 134.5(3) . . . . ?
O3_1 Be3_1 C1_6 N1_6 18.1(4) . . . . ?
N1_1 Be3_1 C1_6 N1_6 -98.7(3) 7_565 . . . ?
Br3_1 Be3_1 C1_6 N1_6 140.1(3) . . . . ?
O3_1 Be3_1 C1_6 C2_6 -170.1(2) . . . . ?
N1_1 Be3_1 C1_6 C2_6 73.1(3) 7_565 . . . ?
Br3_1 Be3_1 C1_6 C2_6 -48.2(3) . . . . ?
C2_6 C1_6 N1_6 C1_7 171.1(2) . . . . ?
Be3_1 C1_6 N1_6 C1_7 -16.2(4) . . . . ?
C2_6 C1_6 N1_6 C4_6 -6.3(3) . . . . ?
Be3_1 C1_6 N1_6 C4_6 166.4(3) . . . . ?
N1_6 C1_6 C2_6 C6_6 139.0(3) . . . . ?
Be3_1 C1_6 C2_6 C6_6 -34.2(4) . . . . ?
N1_6 C1_6 C2_6 C3_6 17.6(3) . . . . ?
Be3_1 C1_6 C2_6 C3_6 -155.6(3) . . . . ?
N1_6 C1_6 C2_6 C5_6 -100.9(3) . . . . ?
Be3_1 C1_6 C2_6 C5_6 85.9(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 -22.1(3) . . . . ?
C6_6 C2_6 C3_6 C4_6 -145.3(3) . . . . ?
C5_6 C2_6 C3_6 C4_6 92.2(3) . . . . ?
C2_6 C3_6 C4_6 C7_6 134.3(3) . . . . ?
C2_6 C3_6 C4_6 C8_6 -101.6(3) . . . . ?
C2_6 C3_6 C4_6 N1_6 18.0(3) . . . . ?
C1_6 N1_6 C4_6 C7_6 -125.5(3) . . . . ?
C1_7 N1_6 C4_6 C7_6 57.0(3) . . . . ?
C1_6 N1_6 C4_6 C8_6 112.6(3) . . . . ?
C1_7 N1_6 C4_6 C8_6 -64.8(3) . . . . ?
C1_6 N1_6 C4_6 C3_6 -7.7(3) . . . . ?
C1_7 N1_6 C4_6 C3_6 174.8(2) . . . . ?
C1_6 N1_6 C1_7 C2_7 91.1(3) . . . . ?
C4_6 N1_6 C1_7 C2_7 -91.6(3) . . . . ?
C1_6 N1_6 C1_7 C6_7 -87.0(3) . . . . ?
C4_6 N1_6 C1_7 C6_7 90.3(3) . . . . ?
C6_7 C1_7 C2_7 C3_7 -4.8(4) . . . . ?
N1_6 C1_7 C2_7 C3_7 177.2(3) . . . . ?
C6_7 C1_7 C2_7 C7_7 171.5(3) . . . . ?
N1_6 C1_7 C2_7 C7_7 -6.5(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 1.7(5) . . . . ?
C7_7 C2_7 C3_7 C4_7 -174.9(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 2.0(5) . . . . ?
C3_7 C4_7 C5_7 C6_7 -2.7(5) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.3(4) . . . . ?
C4_7 C5_7 C6_7 C8_7 176.2(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 4.2(4) . . . . ?
N1_6 C1_7 C6_7 C5_7 -177.8(2) . . . . ?
C2_7 C1_7 C6_7 C8_7 -172.1(3) . . . . ?
N1_6 C1_7 C6_7 C8_7 5.9(4) . . . . ?
C3_7 C2_7 C7_7 C9_7 -61.3(4) . . . . ?
C1_7 C2_7 C7_7 C9_7 122.4(3) . . . . ?
C3_7 C2_7 C7_7 C10_7 60.0(4) . . . . ?
C1_7 C2_7 C7_7 C10_7 -116.3(3) . . . . ?
C5_7 C6_7 C8_7 C11_7 50.9(4) . . . . ?
C1_7 C6_7 C8_7 C11_7 -132.8(3) . . . . ?
C5_7 C6_7 C8_7 C12_7 -73.1(4) . . . . ?
C1_7 C6_7 C8_7 C12_7 103.2(3) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.0 . . . . ?
C1_8 C2_8 C3_8 C4_8 0.0 . . . . ?
C2_8 C3_8 C4_8 C5_8 0.0 . . . . ?
C3_8 C4_8 C5_8 C6_8 0.0 . . . . ?
C4_8 C5_8 C6_8 C1_8 0.0 . . . . ?
C2_8 C1_8 C6_8 C5_8 0.0 . . . . ?
C6_18 C1_18 C2_18 C3_18 0.0 . . . . ?
C1_18 C2_18 C3_18 C4_18 0.0 . . . . ?
C2_18 C3_18 C4_18 C5_18 0.0 . . . . ?
C3_18 C4_18 C5_18 C6_18 0.0 . . . . ?
C4_18 C5_18 C6_18 C1_18 0.0 . . . . ?
C2_18 C1_18 C6_18 C5_18 0.0 . . . . ?
C6_9 C1_9 C2_9 C3_9 0.0 . . . . ?
C1_9 C2_9 C3_9 C4_9 0.0 . . . . ?
C2_9 C3_9 C4_9 C5_9 0.0 . . . . ?
C3_9 C4_9 C5_9 C6_9 0.0 . . . . ?
C2_9 C1_9 C6_9 C5_9 0.0 . . . . ?
C4_9 C5_9 C6_9 C1_9 0.0 . . . . ?

_refine_diff_density_max         1.537
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.087



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CoCz104_CoCz_a
_database_code_depnum_ccdc_archive 'CCDC 2379140'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_CoCz104_CoCz_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: reflections affected by beamstop
;



_audit_creation_method           'CIF-fill 1.3n (K.Radacki, 2005-22)'
_audit_creation_date             2022-11-03
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H44 Be N O P'
_chemical_formula_sum            'C31 H44 Be N O P'
_chemical_formula_weight         486.65
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'


_cell_length_a                   18.2979(2)
_cell_length_b                   16.8696(2)
_cell_length_c                   18.7109(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5775.65(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18876
_cell_measurement_theta_min      4.2380
_cell_measurement_theta_max      74.9480

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution of Benzene. For data collection 
 the crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0805
-1 0 0 0.1937
1 0 -1 0.1767
-1 0 1 0.1717
0 -1 1 0.0922
0 1 -1 0.0838
0 0 1 0.0988
0 0 -1 0.0637
0 -1 -1 0.0739
0 1 1 0.0846
1 0 1 0.1818
-1 0 -1 0.1423

_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.857
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -54.00 -15.00   0.50    1.08    --  -60.16 121.00 178.00   78
  2  ω     17.00  68.00   0.50    1.08    --   58.30-121.00  96.00  102
  3  ω     39.00  92.00   0.50    1.08    --   85.25-120.00-111.41  106
  4  ω     53.00  79.00   0.50    1.08    --   85.25 -96.00 -43.43   52
  5  ω     64.00  92.00   0.50    1.08    --   85.25 -94.00 152.63   56
  6  ω   -125.00 -93.00   0.50    1.08    --  -79.50 -54.00-164.34   64
  7  ω     52.00  78.00   0.50    1.08    --   85.25-106.00 143.06   52
  8  ω     46.00  95.00   0.50    1.08    --   85.25-115.00  29.38   98
  9  ω   -125.00 -99.00   0.50    1.08    --  -79.50-113.00  12.03   52
 10  ω    -93.00 -53.00   0.50    1.08    --  -69.71 121.00 178.00   80
 11  ω   -111.00 -78.00   0.50    1.08    --  -62.00 -47.00 -15.48   66
 12  ω    105.00 131.00   0.50    1.08    --   85.25 118.00 173.31   52
 13  ω    103.00 129.00   0.50    1.08    --   85.25 116.00-139.89   52
 14  ω    -97.00 -61.00   0.50    1.08    --  -46.00 -40.00  54.52   72
 15  ω     96.00 132.00   0.50    1.08    --   85.25 129.00 -67.85   72
 16  ω   -120.00 -94.00   0.50    1.08    --  -79.50 -64.00 136.72   52
 17  ω     42.00  76.00   0.50    1.08    --   85.25-100.00-117.71   68
 18  ω   -125.00-100.00   0.50    1.08    --  -78.00 -56.00   5.14   50
 19  ω    -88.00 -63.00   0.50    1.08    --  -76.30 121.00 178.00   50
 20  ω     -6.00  19.00   0.50    1.08    --  -10.00  78.00  39.20   50
 21  ω     46.00  71.00   0.50    1.08    --   85.25 -75.00  84.99   50
 22  ω     98.00 124.00   0.50    1.08    --   85.25  60.00 -57.09   52
 23  ω     99.00 125.00   0.50    1.08    --   85.25  59.00 -42.35   52
 24  ω     97.00 122.00   0.50    1.08    --   85.25  40.00  81.02   50
 25  ω     36.00  71.00   0.50    1.08    --   82.35-121.00  96.00   70
 26  ω     49.00  78.00   0.50    1.08    --   85.25 -77.00  27.08   58
 27  ω     50.00  78.00   0.50    1.08    --   85.25 -80.00 -98.90   56
 28  ω     48.00  73.00   0.50    1.08    --   85.25 -77.00 -86.78   50
 29  ω     35.00  60.00   0.50    1.08    --   71.06-121.00  96.00   50
 30  ω     45.00  71.00   0.50    1.08    --   85.25-126.00  83.98   52
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0494559000
_diffrn_orient_matrix_UB_12      -0.0312947000
_diffrn_orient_matrix_UB_13      0.0604474000
_diffrn_orient_matrix_UB_21      -0.0457250000
_diffrn_orient_matrix_UB_22      -0.0462293000
_diffrn_orient_matrix_UB_23      -0.0551896000
_diffrn_orient_matrix_UB_31      0.0505309000
_diffrn_orient_matrix_UB_32      -0.0722166000
_diffrn_orient_matrix_UB_33      0.0091786000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            39905
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.277
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5478
_reflns_number_gt                4669
_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 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0786P)²+1.5712P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5478
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.048
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1_1 Be 0.58117(11) 0.43231(11) 0.30654(10) 0.0251(4) Uani 1 1 d . . . . .
O1_1 O 0.61032(6) 0.38247(6) 0.24258(6) 0.0305(3) Uani 1 1 d . . . . .
P1_1 P 0.74398(2) 0.30675(3) 0.21165(3) 0.03788(15) Uani 1 1 d . . . . .
C1_1 C 0.67079(8) 0.34916(9) 0.23018(8) 0.0279(3) Uani 1 1 d . . . . .
C1_2 C 0.49095(8) 0.47279(8) 0.29098(8) 0.0232(3) Uani 1 1 d . . . . .
N1_2 N 0.46198(6) 0.49191(7) 0.22994(6) 0.0226(3) Uani 1 1 d . . . . .
C2_2 C 0.43699(8) 0.48969(8) 0.35074(8) 0.0255(3) Uani 1 1 d . . . . .
C3_2 C 0.36656(8) 0.51584(9) 0.31139(8) 0.0279(3) Uani 1 1 d . . . . .
H3A_2 H 0.330376 0.472211 0.311003 0.033 Uiso 1 1 calc R U . . .
H3AB_2 H 0.344491 0.562278 0.335500 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.38903(8) 0.53730(9) 0.23489(8) 0.0254(3) Uani 1 1 d . . . . .
C5_2 C 0.42616(9) 0.41138(9) 0.39143(9) 0.0331(4) Uani 1 1 d . . . . .
H5A_2 H 0.409802 0.370213 0.358126 0.050 Uiso 1 1 calc R U . . .
H5B_2 H 0.389278 0.418743 0.428822 0.050 Uiso 1 1 calc R U . . .
H5C_2 H 0.472518 0.395281 0.413288 0.050 Uiso 1 1 calc R U . . .
C6_2 C 0.46511(9) 0.55235(9) 0.40356(8) 0.0311(3) Uani 1 1 d . . . . .
H6A_2 H 0.472757 0.602588 0.378344 0.047 Uiso 1 1 calc R U . . .
H6B_2 H 0.511438 0.534482 0.424323 0.047 Uiso 1 1 calc R U . . .
H6C_2 H 0.429085 0.559955 0.441700 0.047 Uiso 1 1 calc R U . . .
C7_2 C 0.40597(9) 0.62540(9) 0.22577(9) 0.0321(4) Uani 1 1 d . . . . .
H7A_2 H 0.425254 0.634818 0.177646 0.048 Uiso 1 1 calc R U . . .
H7B_2 H 0.442378 0.641596 0.261297 0.048 Uiso 1 1 calc R U . . .
H7C_2 H 0.361146 0.656303 0.232506 0.048 Uiso 1 1 calc R U . . .
C8_2 C 0.33376(8) 0.51206(10) 0.17880(9) 0.0316(4) Uani 1 1 d . . . . .
H8A_2 H 0.355809 0.516255 0.131223 0.047 Uiso 1 1 calc R U . . .
H8B_2 H 0.290766 0.546582 0.181439 0.047 Uiso 1 1 calc R U . . .
H8C_2 H 0.319021 0.457061 0.187550 0.047 Uiso 1 1 calc R U . . .
C1_3 C 0.49543(8) 0.47200(8) 0.16128(7) 0.0233(3) Uani 1 1 d . . . . .
C2_3 C 0.47390(8) 0.40035(8) 0.12941(8) 0.0252(3) Uani 1 1 d . . . . .
C3_3 C 0.50725(9) 0.37907(9) 0.06527(8) 0.0300(3) Uani 1 1 d . . . . .
H3_3 H 0.493741 0.330820 0.042676 0.036 Uiso 1 1 calc R U . . .
C4_3 C 0.55972(9) 0.42688(10) 0.03380(8) 0.0317(3) Uani 1 1 d . . . . .
H4_3 H 0.581472 0.411727 -0.010230 0.038 Uiso 1 1 calc R U . . .
C5_3 C 0.58028(8) 0.49672(10) 0.06676(8) 0.0295(3) Uani 1 1 d . . . . .
H5_3 H 0.616077 0.529354 0.044694 0.035 Uiso 1 1 calc R U . . .
C6_3 C 0.54977(8) 0.52045(9) 0.13158(8) 0.0254(3) Uani 1 1 d . . . . .
C7_3 C 0.41960(8) 0.34301(8) 0.16297(8) 0.0274(3) Uani 1 1 d . . . . .
H7_3 H 0.395501 0.370665 0.203949 0.033 Uiso 1 1 calc R U . . .
C8_3 C 0.45979(10) 0.27039(9) 0.19257(9) 0.0355(4) Uani 1 1 d . . . . .
H8A_3 H 0.484316 0.242493 0.153380 0.053 Uiso 1 1 calc R U . . .
H8B_3 H 0.424594 0.234732 0.215472 0.053 Uiso 1 1 calc R U . . .
H8C_3 H 0.496175 0.287507 0.227769 0.053 Uiso 1 1 calc R U . . .
C9_3 C 0.35967(9) 0.31774(10) 0.11018(9) 0.0335(4) Uani 1 1 d . . . . .
H9A_3 H 0.336828 0.364988 0.089449 0.050 Uiso 1 1 calc R U . . .
H9B_3 H 0.322631 0.286473 0.135400 0.050 Uiso 1 1 calc R U . . .
H9C_3 H 0.381330 0.285648 0.072000 0.050 Uiso 1 1 calc R U . . .
C10_3 C 0.58065(8) 0.59424(9) 0.16766(8) 0.0274(3) Uani 1 1 d . . . . .
H10_3 H 0.552439 0.603895 0.212601 0.033 Uiso 1 1 calc R U . . .
C11_3 C 0.66114(9) 0.58049(10) 0.18769(9) 0.0327(4) Uani 1 1 d . . . . .
H11A_3 H 0.689631 0.570520 0.144257 0.049 Uiso 1 1 calc R U . . .
H11B_3 H 0.664816 0.534608 0.219610 0.049 Uiso 1 1 calc R U . . .
H11C_3 H 0.680298 0.627589 0.211967 0.049 Uiso 1 1 calc R U . . .
C12_3 C 0.57426(10) 0.66806(10) 0.12033(9) 0.0362(4) Uani 1 1 d . . . . .
H12A_3 H 0.602299 0.660023 0.076303 0.054 Uiso 1 1 calc R U . . .
H12B_3 H 0.593586 0.714133 0.146036 0.054 Uiso 1 1 calc R U . . .
H12C_3 H 0.522799 0.677239 0.108396 0.054 Uiso 1 1 calc R U . . .
C1_4 C 0.63203(8) 0.44383(8) 0.38473(8) 0.0235(3) Uani 1 1 d . . . . .
C2_4 C 0.66072(8) 0.51732(8) 0.40770(8) 0.0232(3) Uani 1 1 d . . . . .
C3_4 C 0.70633(8) 0.52286(8) 0.46777(8) 0.0248(3) Uani 1 1 d . . . . .
C4_4 C 0.72064(8) 0.45452(9) 0.50644(8) 0.0263(3) Uani 1 1 d . . . . .
H4_4 H 0.751156 0.458038 0.547398 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.69214(8) 0.38109(9) 0.48768(8) 0.0257(3) Uani 1 1 d . . . . .
C6_4 C 0.64870(8) 0.37613(8) 0.42591(8) 0.0245(3) Uani 1 1 d . . . . .
C7_4 C 0.64201(8) 0.59317(9) 0.36880(8) 0.0275(3) Uani 1 1 d . . . . .
H7A_4 H 0.686893 0.617559 0.350566 0.041 Uiso 1 1 calc R U . . .
H7B_4 H 0.617788 0.629833 0.401809 0.041 Uiso 1 1 calc R U . . .
H7C_4 H 0.609202 0.581284 0.328810 0.041 Uiso 1 1 calc R U . . .
C8_4 C 0.73919(9) 0.60113(9) 0.49032(9) 0.0304(3) Uani 1 1 d . . . . .
H8A_4 H 0.772449 0.620096 0.453002 0.046 Uiso 1 1 calc R U . . .
H8B_4 H 0.766321 0.594042 0.535024 0.046 Uiso 1 1 calc R U . . .
H8C_4 H 0.700100 0.640027 0.497573 0.046 Uiso 1 1 calc R U . . .
C9_4 C 0.70796(10) 0.30948(9) 0.53318(9) 0.0350(4) Uani 1 1 d . . . . .
H9A_4 H 0.734126 0.269861 0.504682 0.053 Uiso 1 1 calc R U . . .
H9B_4 H 0.661889 0.286838 0.550406 0.053 Uiso 1 1 calc R U . . .
H9C_4 H 0.738151 0.325153 0.574070 0.053 Uiso 1 1 calc R U . . .
C10_4 C 0.61876(9) 0.29563(9) 0.40475(9) 0.0320(4) Uani 1 1 d . . . . .
H10A_4 H 0.586780 0.301467 0.363068 0.048 Uiso 1 1 calc R U . . .
H10B_4 H 0.590806 0.273332 0.444655 0.048 Uiso 1 1 calc R U . . .
H10C_4 H 0.659335 0.260077 0.392873 0.048 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Be1_1 O1_1 1.557(2) . ?
Be1_1 C1_4 1.745(2) . ?
Be1_1 C1_2 1.810(2) . ?
O1_1 C1_1 1.2626(19) . ?
P1_1 C1_1 1.5575(16) . ?
C1_2 N1_2 1.2998(18) . ?
C1_2 C2_2 1.519(2) . ?
N1_2 C1_3 1.4622(18) . ?
N1_2 C4_2 1.5416(17) . ?
C2_2 C6_2 1.536(2) . ?
C2_2 C5_2 1.538(2) . ?
C2_2 C3_2 1.548(2) . ?
C3_2 C4_2 1.533(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C8_2 1.518(2) . ?
C4_2 C7_2 1.528(2) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C1_3 C6_3 1.402(2) . ?
C1_3 C2_3 1.404(2) . ?
C2_3 C3_3 1.393(2) . ?
C2_3 C7_3 1.522(2) . ?
C3_3 C4_3 1.385(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.382(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.394(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.525(2) . ?
C7_3 C8_3 1.532(2) . ?
C7_3 C9_3 1.536(2) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C12_3 1.533(2) . ?
C10_3 C11_3 1.537(2) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C1_4 C6_4 1.411(2) . ?
C1_4 C2_4 1.413(2) . ?
C2_4 C3_4 1.403(2) . ?
C2_4 C7_4 1.511(2) . ?
C3_4 C4_4 1.386(2) . ?
C3_4 C8_4 1.511(2) . ?
C4_4 C5_4 1.389(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.405(2) . ?
C5_4 C9_4 1.506(2) . ?
C6_4 C10_4 1.517(2) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 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
O1_1 Be1_1 C1_4 121.47(13) . . ?
O1_1 Be1_1 C1_2 113.12(13) . . ?
C1_4 Be1_1 C1_2 125.39(13) . . ?
C1_1 O1_1 Be1_1 132.99(13) . . ?
O1_1 C1_1 P1_1 177.45(14) . . ?
N1_2 C1_2 C2_2 109.59(12) . . ?
N1_2 C1_2 Be1_1 127.36(13) . . ?
C2_2 C1_2 Be1_1 123.05(12) . . ?
C1_2 N1_2 C1_3 122.98(12) . . ?
C1_2 N1_2 C4_2 115.06(12) . . ?
C1_3 N1_2 C4_2 121.96(11) . . ?
C1_2 C2_2 C6_2 112.65(12) . . ?
C1_2 C2_2 C5_2 106.68(12) . . ?
C6_2 C2_2 C5_2 108.41(13) . . ?
C1_2 C2_2 C3_2 104.15(12) . . ?
C6_2 C2_2 C3_2 112.88(12) . . ?
C5_2 C2_2 C3_2 111.91(12) . . ?
C4_2 C3_2 C2_2 106.74(12) . . ?
C4_2 C3_2 H3A_2 110.4 . . ?
C2_2 C3_2 H3A_2 110.4 . . ?
C4_2 C3_2 H3AB_2 110.4 . . ?
C2_2 C3_2 H3AB_2 110.4 . . ?
H3A_2 C3_2 H3AB_2 108.6 . . ?
C8_2 C4_2 C7_2 109.31(13) . . ?
C8_2 C4_2 C3_2 113.61(13) . . ?
C7_2 C4_2 C3_2 112.86(13) . . ?
C8_2 C4_2 N1_2 113.33(12) . . ?
C7_2 C4_2 N1_2 107.51(11) . . ?
C3_2 C4_2 N1_2 99.85(11) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_3 C1_3 C2_3 122.17(13) . . ?
C6_3 C1_3 N1_2 120.75(13) . . ?
C2_3 C1_3 N1_2 116.96(13) . . ?
C3_3 C2_3 C1_3 117.68(14) . . ?
C3_3 C2_3 C7_3 118.52(13) . . ?
C1_3 C2_3 C7_3 123.70(13) . . ?
C4_3 C3_3 C2_3 121.32(14) . . ?
C4_3 C3_3 H3_3 119.3 . . ?
C2_3 C3_3 H3_3 119.3 . . ?
C5_3 C4_3 C3_3 119.69(15) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 121.60(15) . . ?
C4_3 C5_3 H5_3 119.2 . . ?
C6_3 C5_3 H5_3 119.2 . . ?
C5_3 C6_3 C1_3 117.49(14) . . ?
C5_3 C6_3 C10_3 118.12(13) . . ?
C1_3 C6_3 C10_3 124.28(13) . . ?
C2_3 C7_3 C8_3 110.11(13) . . ?
C2_3 C7_3 C9_3 112.14(13) . . ?
C8_3 C7_3 C9_3 110.68(12) . . ?
C2_3 C7_3 H7_3 107.9 . . ?
C8_3 C7_3 H7_3 107.9 . . ?
C9_3 C7_3 H7_3 107.9 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 C12_3 112.29(13) . . ?
C6_3 C10_3 C11_3 109.87(13) . . ?
C12_3 C10_3 C11_3 109.66(13) . . ?
C6_3 C10_3 H10_3 108.3 . . ?
C12_3 C10_3 H10_3 108.3 . . ?
C11_3 C10_3 H10_3 108.3 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C6_4 C1_4 C2_4 117.62(13) . . ?
C6_4 C1_4 Be1_1 118.88(12) . . ?
C2_4 C1_4 Be1_1 123.43(12) . . ?
C3_4 C2_4 C1_4 121.54(13) . . ?
C3_4 C2_4 C7_4 117.65(13) . . ?
C1_4 C2_4 C7_4 120.80(13) . . ?
C4_4 C3_4 C2_4 118.37(13) . . ?
C4_4 C3_4 C8_4 120.38(13) . . ?
C2_4 C3_4 C8_4 121.25(13) . . ?
C3_4 C4_4 C5_4 122.60(14) . . ?
C3_4 C4_4 H4_4 118.7 . . ?
C5_4 C4_4 H4_4 118.7 . . ?
C4_4 C5_4 C6_4 118.26(13) . . ?
C4_4 C5_4 C9_4 120.02(14) . . ?
C6_4 C5_4 C9_4 121.73(13) . . ?
C5_4 C6_4 C1_4 121.54(13) . . ?
C5_4 C6_4 C10_4 118.18(13) . . ?
C1_4 C6_4 C10_4 120.27(13) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C3_4 C8_4 H8A_4 109.5 . . ?
C3_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C3_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C5_4 C9_4 H9A_4 109.5 . . ?
C5_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C5_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 H10A_4 109.5 . . ?
C6_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C6_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?

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
C1_4 Be1_1 O1_1 C1_1 -6.6(2) . . . . ?
C1_2 Be1_1 O1_1 C1_1 174.83(14) . . . . ?
O1_1 Be1_1 C1_2 N1_2 -28.9(2) . . . . ?
C1_4 Be1_1 C1_2 N1_2 152.60(15) . . . . ?
O1_1 Be1_1 C1_2 C2_2 151.27(13) . . . . ?
C1_4 Be1_1 C1_2 C2_2 -27.3(2) . . . . ?
C2_2 C1_2 N1_2 C1_3 -170.60(12) . . . . ?
Be1_1 C1_2 N1_2 C1_3 9.5(2) . . . . ?
C2_2 C1_2 N1_2 C4_2 9.24(16) . . . . ?
Be1_1 C1_2 N1_2 C4_2 -170.62(12) . . . . ?
N1_2 C1_2 C2_2 C6_2 -117.56(14) . . . . ?
Be1_1 C1_2 C2_2 C6_2 62.32(17) . . . . ?
N1_2 C1_2 C2_2 C5_2 123.61(13) . . . . ?
Be1_1 C1_2 C2_2 C5_2 -56.52(17) . . . . ?
N1_2 C1_2 C2_2 C3_2 5.10(15) . . . . ?
Be1_1 C1_2 C2_2 C3_2 -175.03(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 -16.96(15) . . . . ?
C6_2 C2_2 C3_2 C4_2 105.55(14) . . . . ?
C5_2 C2_2 C3_2 C4_2 -131.82(13) . . . . ?
C2_2 C3_2 C4_2 C8_2 141.62(13) . . . . ?
C2_2 C3_2 C4_2 C7_2 -93.22(14) . . . . ?
C2_2 C3_2 C4_2 N1_2 20.65(14) . . . . ?
C1_2 N1_2 C4_2 C8_2 -140.48(14) . . . . ?
C1_3 N1_2 C4_2 C8_2 39.36(17) . . . . ?
C1_2 N1_2 C4_2 C7_2 98.61(15) . . . . ?
C1_3 N1_2 C4_2 C7_2 -81.55(16) . . . . ?
C1_2 N1_2 C4_2 C3_2 -19.31(15) . . . . ?
C1_3 N1_2 C4_2 C3_2 160.53(12) . . . . ?
C1_2 N1_2 C1_3 C6_3 -84.06(18) . . . . ?
C4_2 N1_2 C1_3 C6_3 96.11(16) . . . . ?
C1_2 N1_2 C1_3 C2_3 92.10(16) . . . . ?
C4_2 N1_2 C1_3 C2_3 -87.73(16) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.6(2) . . . . ?
N1_2 C1_3 C2_3 C3_3 -177.68(12) . . . . ?
C6_3 C1_3 C2_3 C7_3 174.94(13) . . . . ?
N1_2 C1_3 C2_3 C7_3 -1.2(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.2(2) . . . . ?
C7_3 C2_3 C3_3 C4_3 -176.86(14) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.7(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.4(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 -2.0(2) . . . . ?
C4_3 C5_3 C6_3 C10_3 174.35(14) . . . . ?
C2_3 C1_3 C6_3 C5_3 2.6(2) . . . . ?
N1_2 C1_3 C6_3 C5_3 178.59(13) . . . . ?
C2_3 C1_3 C6_3 C10_3 -173.49(14) . . . . ?
N1_2 C1_3 C6_3 C10_3 2.5(2) . . . . ?
C3_3 C2_3 C7_3 C8_3 70.96(17) . . . . ?
C1_3 C2_3 C7_3 C8_3 -105.53(16) . . . . ?
C3_3 C2_3 C7_3 C9_3 -52.75(18) . . . . ?
C1_3 C2_3 C7_3 C9_3 130.76(15) . . . . ?
C5_3 C6_3 C10_3 C12_3 59.22(19) . . . . ?
C1_3 C6_3 C10_3 C12_3 -124.69(16) . . . . ?
C5_3 C6_3 C10_3 C11_3 -63.11(17) . . . . ?
C1_3 C6_3 C10_3 C11_3 112.98(16) . . . . ?
O1_1 Be1_1 C1_4 C6_4 -62.6(2) . . . . ?
C1_2 Be1_1 C1_4 C6_4 115.80(16) . . . . ?
O1_1 Be1_1 C1_4 C2_4 114.29(16) . . . . ?
C1_2 Be1_1 C1_4 C2_4 -67.3(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 2.2(2) . . . . ?
Be1_1 C1_4 C2_4 C3_4 -174.69(13) . . . . ?
C6_4 C1_4 C2_4 C7_4 -176.67(13) . . . . ?
Be1_1 C1_4 C2_4 C7_4 6.4(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -2.6(2) . . . . ?
C7_4 C2_4 C3_4 C4_4 176.38(13) . . . . ?
C1_4 C2_4 C3_4 C8_4 177.58(13) . . . . ?
C7_4 C2_4 C3_4 C8_4 -3.5(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.5(2) . . . . ?
C8_4 C3_4 C4_4 C5_4 -179.60(14) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.7(2) . . . . ?
C3_4 C4_4 C5_4 C9_4 -178.19(14) . . . . ?
C4_4 C5_4 C6_4 C1_4 -2.0(2) . . . . ?
C9_4 C5_4 C6_4 C1_4 177.88(14) . . . . ?
C4_4 C5_4 C6_4 C10_4 178.91(14) . . . . ?
C9_4 C5_4 C6_4 C10_4 -1.2(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.1(2) . . . . ?
Be1_1 C1_4 C6_4 C5_4 177.17(13) . . . . ?
C2_4 C1_4 C6_4 C10_4 179.15(13) . . . . ?
Be1_1 C1_4 C6_4 C10_4 -3.8(2) . . . . ?



_chemical_name_systematic        '[(CAAC)(Dur)Be(OCP)], 4b'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CoCz134_CoCz_a
_database_code_depnum_ccdc_archive 'CCDC 2379136'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_CoCz134_CoCz_a      
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         33 Ang**3
RESPONSE: no residual electron density in voids
;
_vrf_PLAT911_CoCz134_CoCz_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         15 Report
RESPONSE: reflections affected by beamstop
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-07-25
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C29 H48 Be N O3 P'
_chemical_formula_sum            'C29 H48 Be N O3 P'
_chemical_formula_weight         498.66
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'


_cell_length_a                   61.1639(3)
_cell_length_b                   15.54960(10)
_cell_length_c                   18.65630(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17743.53(17)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    83720
_cell_measurement_theta_min      2.8660
_cell_measurement_theta_max      73.8180

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0440
0 0 -1 0.0359
-1 0 0 0.0775
1 0 0 0.1218
0 1 -1 0.1313
0 -1 1 0.1836
0 1 0 0.1781
1 -1 0 0.2322

_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.922
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     16.00  65.02   0.38    0.50    --   58.57 -95.00 -81.00  129
  2  ω    -68.00 -17.84   0.38    0.50    --  -60.16  95.00  28.00  132
  3  ω    -77.00 -27.98   0.38    0.50    --  -69.76  95.00  28.00  129
  4  ω     29.00  78.02   0.38    0.50    --   71.34 -95.00 -81.00  129
  5  ω    -84.00 -33.84   0.38    0.50    --  -76.35  95.00  28.00  132
  6  ω     40.00  89.02   0.38    0.50    --   82.28 -95.00 -81.00  129
  7  ω     16.00  65.02   0.38    0.50    --   58.57 -95.00 150.00  129
  8  ω     16.00  65.02   0.38    0.50    --   58.57 -95.00-180.00  129
  9  ω   -110.00 -31.72   0.38    0.50    --  -60.16 -15.00-180.00  206
 10  ω     29.00  78.02   0.38    0.50    --   71.34 -95.00 -30.00  129
 11  ω     29.00  78.02   0.38    0.50    --   71.34 -95.00-150.00  129
 12  ω    -92.00 -31.96   0.38    0.50    --  -76.35 112.00  90.00  158
 13  ω   -127.00 -41.12   0.38    0.50    --  -76.35 -15.00 150.00  226
 14  ω     37.00  91.72   0.38    0.50    --   82.28-112.00  90.00  144
 15  ω     37.00  91.72   0.38    0.50    --   82.28-112.00 -30.00  144
 16  ω     37.00  91.72   0.38    0.50    --   82.28-112.00-180.00  144
 17  ω     37.00  91.72   0.38    0.50    --   82.28-112.00   0.00  144
 18  ω     43.00  69.22   0.38    0.50    --   82.28 -95.00  60.00   69
 19  ω     44.00  73.26   0.38    0.50    --   82.28 -95.00-180.00   77
 20  ω     52.00 122.30   0.38    0.50    --   82.28  15.00  90.00  185
 21  ω     40.00  85.22   0.38    0.50    --   82.28 -95.00-150.00  119
 22  ω     48.00  83.34   0.38    0.50    --   82.28 -95.00  90.00   93
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0132246000
_diffrn_orient_matrix_UB_12      0.0824939000
_diffrn_orient_matrix_UB_13      -0.0145467000
_diffrn_orient_matrix_UB_21      -0.0096527000
_diffrn_orient_matrix_UB_22      -0.0411746000
_diffrn_orient_matrix_UB_23      -0.0680887000
_diffrn_orient_matrix_UB_31      -0.0191509000
_diffrn_orient_matrix_UB_32      -0.0362041000
_diffrn_orient_matrix_UB_33      0.0443798000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            161661
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.890
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16840
_reflns_number_gt                15374
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_refine_special_details          
;
 The asymmetric unit contains three distinct molecules of the compound 
 presenting various degrees of disorder in the THF and OCP ligands. 
Complex centered around Be1: the OCP ligand was modelled as threefold disordered 
 (RESI 11, 12 and 13 OCP) with three FVAR summed up to 1 with SUMP in a 
 5:83:12 ratio, and one THF ligand as twofold disordered (RESI 51 and 52 THF) 
 in a 51:49 ratio. 
Complex centered around Be1_6: one THF ligand was modelled 
 as twofold disordered (RESI 101 and 102 THF) in an 83:17 ratio. 
Complex  centered around Be1_110: : the OCP ligand was modelled as twofold disordered 
 (RESI 111 and 112 OCP) in an 83:17 ratio, and both THF ligands as twofold 
 disordered (RESI 141 and 142 THF, and RESI 151 and 152 THF) in an 83:17 and 
 38:62 ratio, respectively. ADPs within the disorders were restrained to 
 similarity with SIMU 0.005. The 1,2- and 1,3-distances in all disordered OCP ligands 
 were restrained to similarity with SAME 0.001.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+10.6811P] 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         16840
_refine_ls_number_parameters     1239
_refine_ls_number_restraints     1339
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.102
_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
Be1 Be 0.42483(3) 0.23424(13) 0.42324(11) 0.0250(4) Uani 1 1 d . U . . .
O1_11 O 0.4300(5) 0.3006(11) 0.3708(16) 0.0285(13) Uani 0.052(2) 1 d D U P A 1
C1_11 C 0.4281(8) 0.3710(12) 0.3428(17) 0.0307(13) Uani 0.052(2) 1 d D U P A 1
P1_11 P 0.4272(3) 0.4602(7) 0.3020(7) 0.043(2) Uani 0.052(2) 1 d D U P A 1
O1_12 O 0.42423(3) 0.30561(11) 0.36025(10) 0.0309(4) Uani 0.828(2) 1 d D U P A
2
C1_12 C 0.43004(9) 0.37283(16) 0.33253(19) 0.0259(5) Uani 0.828(2) 1 d D U P A
2
P1_12 P 0.43736(3) 0.45709(7) 0.29147(7) 0.0362(3) Uani 0.828(2) 1 d D U P A 2
O1_13 O 0.42504(19) 0.3332(7) 0.3862(5) 0.0304(12) Uani 0.120(2) 1 d D U P A 3
C1_13 C 0.4305(6) 0.3782(11) 0.3357(11) 0.0304(13) Uani 0.120(2) 1 d D U P A 3
P1_13 P 0.4361(2) 0.4433(6) 0.2732(4) 0.050(2) Uani 0.120(2) 1 d D U P A 3
N1_2 N 0.45387(2) 0.29503(8) 0.52424(7) 0.0216(2) Uani 1 1 d . . . . .
C1_2 C 0.43152(2) 0.25475(10) 0.51397(8) 0.0228(3) Uani 1 1 d . . . . .
H3_2 H 0.4310(3) 0.2013(12) 0.5409(9) 0.027 Uiso 1 1 d . U . . .
C2_2 C 0.41580(2) 0.31624(11) 0.55544(9) 0.0327(4) Uani 1 1 d . . . . .
C3_2 C 0.43098(3) 0.36225(11) 0.60926(9) 0.0322(4) Uani 1 1 d . . . . .
H3A_2 H 0.425141 0.419948 0.620942 0.039 Uiso 1 1 calc R U . . .
H3AB_2 H 0.432082 0.328573 0.654150 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.45341(2) 0.37016(9) 0.57399(8) 0.0255(3) Uani 1 1 d . . . . .
C5_2 C 0.39836(3) 0.26651(14) 0.59615(11) 0.0460(5) Uani 1 1 d . . . . .
H5A_2 H 0.388649 0.237644 0.561995 0.069 Uiso 1 1 calc R U . . .
H5B_2 H 0.389836 0.306338 0.625752 0.069 Uiso 1 1 calc R U . . .
H5C_2 H 0.405362 0.223510 0.626933 0.069 Uiso 1 1 calc R U . . .
C6_2 C 0.40402(3) 0.38114(12) 0.50596(11) 0.0432(5) Uani 1 1 d . . . . .
H6A_2 H 0.414781 0.409953 0.475343 0.065 Uiso 1 1 calc R U . . .
H6B_2 H 0.396393 0.424036 0.535229 0.065 Uiso 1 1 calc R U . . .
H6C_2 H 0.393408 0.350591 0.475940 0.065 Uiso 1 1 calc R U . . .
C7_2 C 0.45531(3) 0.45441(10) 0.53106(10) 0.0368(4) Uani 1 1 d . . . . .
H7A_2 H 0.470225 0.460345 0.512550 0.055 Uiso 1 1 calc R U . . .
H7B_2 H 0.451929 0.503243 0.562369 0.055 Uiso 1 1 calc R U . . .
H7C_2 H 0.444968 0.453265 0.490939 0.055 Uiso 1 1 calc R U . . .
C8_2 C 0.47186(3) 0.37048(10) 0.62950(9) 0.0296(3) Uani 1 1 d . . . . .
H8A_2 H 0.486007 0.370548 0.604859 0.044 Uiso 1 1 calc R U . . .
H8B_2 H 0.470713 0.319093 0.659677 0.044 Uiso 1 1 calc R U . . .
H8C_2 H 0.470652 0.422010 0.659486 0.044 Uiso 1 1 calc R U . . .
C1_3 C 0.47237(2) 0.23956(9) 0.52004(8) 0.0206(3) Uani 1 1 d . . . . .
C2_3 C 0.48742(2) 0.25159(9) 0.46323(8) 0.0237(3) Uani 1 1 d . . . . .
C3_3 C 0.50513(2) 0.19557(10) 0.45601(9) 0.0279(3) Uani 1 1 d . . . . .
H3_3 H 0.515398 0.204962 0.418621 0.033 Uiso 1 1 calc R U . . .
C4_3 C 0.50807(2) 0.12680(10) 0.50191(9) 0.0288(3) Uani 1 1 d . . . . .
H4_3 H 0.520016 0.088522 0.495510 0.035 Uiso 1 1 calc R U . . .
C5_3 C 0.49338(2) 0.11447(10) 0.55730(8) 0.0256(3) Uani 1 1 d . . . . .
H5_3 H 0.495329 0.066992 0.588695 0.031 Uiso 1 1 calc R U . . .
C6_3 C 0.47575(2) 0.17002(9) 0.56828(8) 0.0216(3) Uani 1 1 d . . . . .
C7_3 C 0.48453(2) 0.32293(11) 0.40818(9) 0.0293(3) Uani 1 1 d . . . . .
H7_3 H 0.470080 0.350984 0.417244 0.035 Uiso 1 1 calc R U . . .
C8_3 C 0.50231(3) 0.39178(12) 0.41581(12) 0.0461(5) Uani 1 1 d . . . . .
H8A_3 H 0.516535 0.367014 0.403276 0.069 Uiso 1 1 calc R U . . .
H8B_3 H 0.502682 0.412448 0.465416 0.069 Uiso 1 1 calc R U . . .
H8C_3 H 0.499070 0.439919 0.383601 0.069 Uiso 1 1 calc R U . . .
C9_3 C 0.48433(3) 0.28784(14) 0.33157(10) 0.0450(5) Uani 1 1 d . . . . .
H9A_3 H 0.481421 0.334888 0.297942 0.068 Uiso 1 1 calc R U . . .
H9B_3 H 0.472878 0.244101 0.327061 0.068 Uiso 1 1 calc R U . . .
H9C_3 H 0.498566 0.262067 0.320631 0.068 Uiso 1 1 calc R U . . .
C10_3 C 0.46099(2) 0.15197(10) 0.63233(8) 0.0240(3) Uani 1 1 d . . . . .
H10_3 H 0.450402 0.200664 0.636989 0.029 Uiso 1 1 calc R U . . .
C11_3 C 0.47404(3) 0.14554(11) 0.70235(8) 0.0320(3) Uani 1 1 d . . . . .
H11A_3 H 0.483640 0.095133 0.700465 0.048 Uiso 1 1 calc R U . . .
H11B_3 H 0.463929 0.139838 0.742815 0.048 Uiso 1 1 calc R U . . .
H11C_3 H 0.482894 0.197557 0.708493 0.048 Uiso 1 1 calc R U . . .
C12_3 C 0.44789(3) 0.06852(10) 0.62241(9) 0.0297(3) Uani 1 1 d . . . . .
H12A_3 H 0.439730 0.071196 0.577255 0.045 Uiso 1 1 calc R U . . .
H12B_3 H 0.437643 0.061695 0.662394 0.045 Uiso 1 1 calc R U . . .
H12C_3 H 0.457935 0.019449 0.621255 0.045 Uiso 1 1 calc R U . . .
O1_4 O 0.43949(2) 0.15447(8) 0.38284(6) 0.0326(3) Uani 1 1 d D . . . .
C1_4 C 0.45077(3) 0.08208(11) 0.41645(9) 0.0328(4) Uani 1 1 d D . . . .
H1A_4 H 0.442215 0.059923 0.457530 0.039 Uiso 1 1 calc R U . . .
H1AB_4 H 0.465375 0.099921 0.433854 0.039 Uiso 1 1 calc R U . . .
C2_4 C 0.45290(4) 0.01432(14) 0.35927(12) 0.0542(6) Uani 1 1 d D . . . .
H2A_4 H 0.440442 -0.026303 0.360663 0.065 Uiso 1 1 calc R U . . .
H2AB_4 H 0.466711 -0.018259 0.364536 0.065 Uiso 1 1 calc R U . . .
C3_4 C 0.45280(4) 0.06660(16) 0.29075(11) 0.0599(6) Uani 1 1 d D . . . .
H3A_4 H 0.467357 0.091974 0.281164 0.072 Uiso 1 1 calc R U . . .
H3AB_4 H 0.448339 0.031119 0.249192 0.072 Uiso 1 1 calc R U . . .
C4_4 C 0.43614(3) 0.13507(15) 0.30674(9) 0.0475(5) Uani 1 1 d D . . . .
H4A_4 H 0.438651 0.186720 0.276815 0.057 Uiso 1 1 calc R U . . .
H4AB_4 H 0.421132 0.113627 0.298059 0.057 Uiso 1 1 calc R U . . .
O1_51 O 0.3990(3) 0.1952(14) 0.4127(16) 0.0286(9) Uani 0.507(6) 1 d D U P A 1
C1_51 C 0.38216(17) 0.2330(6) 0.3671(6) 0.0347(11) Uani 0.507(6) 1 d D U P A 1
H1A_51 H 0.385842 0.225173 0.315805 0.042 Uiso 0.507(6) 1 calc R U P A 1
H1AB_51 H 0.380632 0.295291 0.376926 0.042 Uiso 0.507(6) 1 calc R U P A 1
C2_51 C 0.36137(6) 0.1860(3) 0.3855(2) 0.0365(8) Uani 0.507(6) 1 d D U P A 1
H2A_51 H 0.353930 0.165960 0.341427 0.044 Uiso 0.507(6) 1 calc R U P A 1
H2AB_51 H 0.351286 0.224020 0.412295 0.044 Uiso 0.507(6) 1 calc R U P A 1
C3_51 C 0.36835(7) 0.1087(3) 0.4323(3) 0.0416(9) Uani 0.507(6) 1 d D U P A 1
H3A_51 H 0.361431 0.112620 0.480126 0.050 Uiso 0.507(6) 1 calc R U P A 1
H3AB_51 H 0.363690 0.054228 0.409495 0.050 Uiso 0.507(6) 1 calc R U P A 1
C4_51 C 0.39298(14) 0.1108(9) 0.4395(8) 0.0325(10) Uani 0.507(6) 1 d D U P A 1
H4A_51 H 0.397437 0.103900 0.490216 0.039 Uiso 0.507(6) 1 calc R U P A 1
H4AB_51 H 0.399837 0.064756 0.410620 0.039 Uiso 0.507(6) 1 calc R U P A 1
O1_52 O 0.3983(3) 0.1934(14) 0.4132(17) 0.0283(9) Uani 0.493(6) 1 d D U P A 2
C1_52 C 0.38175(19) 0.2217(6) 0.3614(7) 0.0343(11) Uani 0.493(6) 1 d D U P A 2
H1A_52 H 0.388354 0.231962 0.313722 0.041 Uiso 0.493(6) 1 calc R U P A 2
H1AB_52 H 0.374483 0.275111 0.377780 0.041 Uiso 0.493(6) 1 calc R U P A 2
C2_52 C 0.36589(6) 0.1483(3) 0.3589(2) 0.0406(9) Uani 0.493(6) 1 d D U P A 2
H2A_52 H 0.350928 0.170837 0.366354 0.049 Uiso 0.493(6) 1 calc R U P A 2
H2AB_52 H 0.366411 0.121884 0.310609 0.049 Uiso 0.493(6) 1 calc R U P A 2
C3_52 C 0.36961(7) 0.0931(3) 0.4036(3) 0.0367(9) Uani 0.493(6) 1 d D U P A 2
H3A_52 H 0.370506 0.036290 0.379884 0.044 Uiso 0.493(6) 1 calc R U P A 2
H3AB_52 H 0.357443 0.091210 0.438581 0.044 Uiso 0.493(6) 1 calc R U P A 2
C4_52 C 0.39081(15) 0.1111(10) 0.4426(8) 0.0327(10) Uani 0.493(6) 1 d D U P A 2
H4A_52 H 0.388331 0.115546 0.494944 0.039 Uiso 0.493(6) 1 calc R U P A 2
H4AB_52 H 0.401635 0.065095 0.433409 0.039 Uiso 0.493(6) 1 calc R U P A 2
Be1_6 Be 0.40551(3) 0.74840(13) 0.44044(10) 0.0239(4) Uani 1 1 d . . . . .
O1_61 O 0.40188(2) 0.84068(7) 0.40121(6) 0.0303(2) Uani 1 1 d . . . . .
C1_61 C 0.39945(2) 0.87665(10) 0.34340(9) 0.0298(3) Uani 1 1 d . . . . .
P1_61 P 0.39632(2) 0.92406(3) 0.26895(3) 0.04354(13) Uani 1 1 d . . . . .
N1_7 N 0.37979(2) 0.78751(7) 0.55347(6) 0.0199(2) Uani 1 1 d . . . . .
C1_7 C 0.40164(2) 0.74747(9) 0.53479(8) 0.0204(3) Uani 1 1 d . . . . .
H1_7 H 0.401209 0.686012 0.550506 0.024 Uiso 1 1 calc R U . . .
C2_7 C 0.41866(2) 0.79535(10) 0.58333(8) 0.0240(3) Uani 1 1 d . . . . .
C3_7 C 0.40454(2) 0.84351(9) 0.63897(8) 0.0228(3) Uani 1 1 d . . . . .
H3A_7 H 0.402820 0.808248 0.682789 0.027 Uiso 1 1 calc R U . . .
H3AB_7 H 0.411561 0.898592 0.652313 0.027 Uiso 1 1 calc R U . . .
C4_7 C 0.38212(2) 0.86026(9) 0.60435(8) 0.0217(3) Uani 1 1 d . . . . .
C5_7 C 0.43396(3) 0.73174(11) 0.62145(9) 0.0329(4) Uani 1 1 d . . . . .
H5A_7 H 0.442293 0.699252 0.585673 0.049 Uiso 1 1 calc R U . . .
H5B_7 H 0.425278 0.691907 0.650549 0.049 Uiso 1 1 calc R U . . .
H5C_7 H 0.444072 0.763477 0.652447 0.049 Uiso 1 1 calc R U . . .
C6_7 C 0.43323(3) 0.85819(11) 0.54164(9) 0.0330(4) Uani 1 1 d . . . . .
H6A_7 H 0.442444 0.826037 0.508041 0.049 Uiso 1 1 calc R U . . .
H6B_7 H 0.442518 0.889968 0.575263 0.049 Uiso 1 1 calc R U . . .
H6C_7 H 0.424035 0.898696 0.514985 0.049 Uiso 1 1 calc R U . . .
C7_7 C 0.38213(3) 0.94627(9) 0.56355(9) 0.0287(3) Uani 1 1 d . . . . .
H7A_7 H 0.391825 0.941954 0.521870 0.043 Uiso 1 1 calc R U . . .
H7B_7 H 0.387331 0.992116 0.595308 0.043 Uiso 1 1 calc R U . . .
H7C_7 H 0.367256 0.959510 0.547478 0.043 Uiso 1 1 calc R U . . .
C8_7 C 0.36396(2) 0.86379(10) 0.66051(8) 0.0266(3) Uani 1 1 d . . . . .
H8A_7 H 0.349786 0.869594 0.636533 0.040 Uiso 1 1 calc R U . . .
H8B_7 H 0.366335 0.913259 0.692120 0.040 Uiso 1 1 calc R U . . .
H8C_7 H 0.364128 0.810780 0.688921 0.040 Uiso 1 1 calc R U . . .
C1_8 C 0.36094(2) 0.73340(9) 0.55161(7) 0.0199(3) Uani 1 1 d . . . . .
C2_8 C 0.34454(2) 0.75000(9) 0.49965(8) 0.0224(3) Uani 1 1 d . . . . .
C3_8 C 0.32686(2) 0.69359(10) 0.49304(9) 0.0267(3) Uani 1 1 d . . . . .
H3_8 H 0.315765 0.705611 0.458833 0.032 Uiso 1 1 calc R U . . .
C4_8 C 0.32513(2) 0.62067(10) 0.53516(9) 0.0286(3) Uani 1 1 d . . . . .
H4_8 H 0.313262 0.581996 0.528876 0.034 Uiso 1 1 calc R U . . .
C5_8 C 0.34092(2) 0.60486(10) 0.58649(8) 0.0256(3) Uani 1 1 d . . . . .
H5_8 H 0.339685 0.555060 0.615703 0.031 Uiso 1 1 calc R U . . .
C6_8 C 0.35862(2) 0.66014(9) 0.59652(8) 0.0215(3) Uani 1 1 d . . . . .
C7_8 C 0.34550(2) 0.82799(10) 0.45093(8) 0.0259(3) Uani 1 1 d . . . . .
H7_8 H 0.360231 0.855105 0.456550 0.031 Uiso 1 1 calc R U . . .
C8_8 C 0.34244(3) 0.80514(12) 0.37176(9) 0.0357(4) Uani 1 1 d . . . . .
H8A_8 H 0.345000 0.856321 0.342280 0.054 Uiso 1 1 calc R U . . .
H8B_8 H 0.327495 0.784399 0.363990 0.054 Uiso 1 1 calc R U . . .
H8C_8 H 0.352858 0.760058 0.358313 0.054 Uiso 1 1 calc R U . . .
C9_8 C 0.32824(3) 0.89426(10) 0.47285(10) 0.0330(4) Uani 1 1 d . . . . .
H9A_8 H 0.329656 0.945535 0.442656 0.049 Uiso 1 1 calc R U . . .
H9B_8 H 0.330395 0.910181 0.523179 0.049 Uiso 1 1 calc R U . . .
H9C_8 H 0.313630 0.869484 0.466731 0.049 Uiso 1 1 calc R U . . .
C10_8 C 0.37448(2) 0.63833(9) 0.65675(8) 0.0224(3) Uani 1 1 d . . . . .
H10_8 H 0.385361 0.686132 0.660437 0.027 Uiso 1 1 calc R U . . .
C11_8 C 0.38703(3) 0.55472(9) 0.64162(8) 0.0269(3) Uani 1 1 d . . . . .
H11A_8 H 0.376713 0.506595 0.639119 0.040 Uiso 1 1 calc R U . . .
H11B_8 H 0.397581 0.544353 0.680195 0.040 Uiso 1 1 calc R U . . .
H11C_8 H 0.394804 0.559867 0.595886 0.040 Uiso 1 1 calc R U . . .
C12_8 C 0.36277(3) 0.63046(10) 0.72922(8) 0.0292(3) Uani 1 1 d . . . . .
H12A_8 H 0.354637 0.683499 0.738977 0.044 Uiso 1 1 calc R U . . .
H12B_8 H 0.373580 0.621091 0.767184 0.044 Uiso 1 1 calc R U . . .
H12C_8 H 0.352601 0.581778 0.727766 0.044 Uiso 1 1 calc R U . . .
O1_9 O 0.43078(2) 0.71614(7) 0.41141(6) 0.0272(2) Uani 1 1 d D . . . .
C1_9 C 0.43978(3) 0.63294(10) 0.43261(9) 0.0294(3) Uani 1 1 d D . . . .
H1A_9 H 0.432425 0.585503 0.406691 0.035 Uiso 1 1 calc R U . . .
H1AB_9 H 0.438098 0.623638 0.484812 0.035 Uiso 1 1 calc R U . . .
C2_9 C 0.46358(3) 0.63833(12) 0.41221(10) 0.0382(4) Uani 1 1 d D . . . .
H2A_9 H 0.469756 0.580584 0.402747 0.046 Uiso 1 1 calc R U . . .
H2AB_9 H 0.472273 0.666866 0.450119 0.046 Uiso 1 1 calc R U . . .
C3_9 C 0.46286(3) 0.69230(12) 0.34432(10) 0.0405(4) Uani 1 1 d D . . . .
H3A_9 H 0.477162 0.719897 0.334991 0.049 Uiso 1 1 calc R U . . .
H3AB_9 H 0.458733 0.656934 0.302320 0.049 Uiso 1 1 calc R U . . .
C4_9 C 0.44548(3) 0.75875(11) 0.36069(9) 0.0326(4) Uani 1 1 d D . . . .
H4A_9 H 0.452055 0.810799 0.382361 0.039 Uiso 1 1 calc R U . . .
H4AB_9 H 0.437556 0.775473 0.316576 0.039 Uiso 1 1 calc R U . . .
O1_101 O 0.3894(2) 0.6749(6) 0.3957(3) 0.0271(4) Uani 0.828(2) 1 d D U P A 1
C1_101 C 0.38103(12) 0.5955(5) 0.4280(2) 0.0295(6) Uani 0.828(2) 1 d D U P A 1
H1A_101 H 0.367086 0.606383 0.453335 0.035 Uiso 0.828(2) 1 calc R U P A 1
H1AB_101 H 0.391715 0.571614 0.462517 0.035 Uiso 0.828(2) 1 calc R U P A 1
C2_101 C 0.37755(4) 0.53371(14) 0.36579(11) 0.0347(5) Uani 0.828(2) 1 d D U P A
1
H2A_101 H 0.364645 0.496586 0.374036 0.042 Uiso 0.828(2) 1 calc R U P A 1
H2AB_101 H 0.390569 0.497000 0.358168 0.042 Uiso 0.828(2) 1 calc R U P A 1
C3_101 C 0.37387(8) 0.5941(3) 0.3023(2) 0.0397(7) Uani 0.828(2) 1 d D U P A 1
H3A_101 H 0.377104 0.565200 0.256201 0.048 Uiso 0.828(2) 1 calc R U P A 1
H3AB_101 H 0.358704 0.616265 0.301378 0.048 Uiso 0.828(2) 1 calc R U P A 1
C4_101 C 0.39012(7) 0.6649(4) 0.3178(3) 0.0331(7) Uani 0.828(2) 1 d D U P A 1
H4A_101 H 0.404962 0.648485 0.301661 0.040 Uiso 0.828(2) 1 calc R U P A 1
H4AB_101 H 0.385815 0.718969 0.293499 0.040 Uiso 0.828(2) 1 calc R U P A 1
O1_102 O 0.3900(10) 0.677(3) 0.3980(17) 0.0298(13) Uani 0.172(2) 1 d D U P A 2
C1_102 C 0.3815(6) 0.593(3) 0.4225(11) 0.0316(13) Uani 0.172(2) 1 d D U P A 2
H1A_102 H 0.373555 0.599394 0.468395 0.038 Uiso 0.172(2) 1 calc R U P A 2
H1AB_102 H 0.393531 0.551410 0.428681 0.038 Uiso 0.172(2) 1 calc R U P A 2
C2_102 C 0.36633(19) 0.5663(7) 0.3631(5) 0.0374(12) Uani 0.172(2) 1 d D U P A 2
H2A_102 H 0.351352 0.588520 0.371050 0.045 Uiso 0.172(2) 1 calc R U P A 2
H2AB_102 H 0.365775 0.502936 0.358535 0.045 Uiso 0.172(2) 1 calc R U P A 2
C3_102 C 0.3768(4) 0.6074(16) 0.2973(9) 0.0366(13) Uani 0.172(2) 1 d D U P A 2
H3A_102 H 0.383358 0.562308 0.266718 0.044 Uiso 0.172(2) 1 calc R U P A 2
H3AB_102 H 0.365472 0.637746 0.268930 0.044 Uiso 0.172(2) 1 calc R U P A 2
C4_102 C 0.3939(4) 0.6692(19) 0.3207(16) 0.0326(13) Uani 0.172(2) 1 d D U P A 2
H4A_102 H 0.408716 0.646547 0.310923 0.039 Uiso 0.172(2) 1 calc R U P A 2
H4AB_102 H 0.392171 0.725378 0.296335 0.039 Uiso 0.172(2) 1 calc R U P A 2
Be1_110 Be 0.24083(3) 0.75370(13) 0.61396(11) 0.0268(4) Uani 1 1 d . U . . .
O1_111 O 0.23906(5) 0.65766(11) 0.65055(9) 0.0312(5) Uani 0.828(2) 1 d D U P A
1
C1_111 C 0.23797(12) 0.6147(2) 0.70508(17) 0.0316(7) Uani 0.828(2) 1 d D U P A
1
P1_111 P 0.23602(2) 0.55612(8) 0.77420(6) 0.0481(3) Uani 0.828(2) 1 d D U P A 1
O1_112 O 0.2367(3) 0.6788(6) 0.6596(5) 0.0304(14) Uani 0.172(2) 1 d D U P A 2
C1_112 C 0.2396(6) 0.6187(9) 0.7005(9) 0.0309(15) Uani 0.172(2) 1 d D U P A 2
P1_112 P 0.24418(9) 0.5472(4) 0.7589(3) 0.0433(11) Uani 0.172(2) 1 d D U P A 2
C1_120 C 0.23497(2) 0.75391(9) 0.52062(8) 0.0207(3) Uani 1 1 d . . . . .
H1_120 H 0.233310 0.815109 0.505086 0.025 Uiso 1 1 calc R U . . .
N1_120 N 0.21346(2) 0.70847(8) 0.50682(6) 0.0209(2) Uani 1 1 d . . . . .
C2_120 C 0.25161(2) 0.70956(10) 0.46869(8) 0.0242(3) Uani 1 1 d . . . . .
C3_120 C 0.23711(2) 0.65932(10) 0.41542(8) 0.0250(3) Uani 1 1 d . . . . .
H3A_120 H 0.233959 0.694981 0.372690 0.030 Uiso 1 1 calc R U . . .
H3AB_120 H 0.244626 0.606214 0.399633 0.030 Uiso 1 1 calc R U . . .
C4_120 C 0.21580(2) 0.63687(9) 0.45473(8) 0.0233(3) Uani 1 1 d . . . . .
C5_120 C 0.26764(3) 0.64879(11) 0.50665(10) 0.0332(4) Uani 1 1 d . . . . .
H5A_120 H 0.276269 0.617636 0.470789 0.050 Uiso 1 1 calc R U . . .
H5B_120 H 0.259457 0.607607 0.535983 0.050 Uiso 1 1 calc R U . . .
H5C_120 H 0.277446 0.682324 0.537395 0.050 Uiso 1 1 calc R U . . .
C6_120 C 0.26537(3) 0.77651(11) 0.42880(9) 0.0334(4) Uani 1 1 d . . . . .
H6A_120 H 0.275376 0.747276 0.395774 0.050 Uiso 1 1 calc R U . . .
H6B_120 H 0.273832 0.810232 0.463444 0.050 Uiso 1 1 calc R U . . .
H6C_120 H 0.255722 0.814843 0.401652 0.050 Uiso 1 1 calc R U . . .
C7_120 C 0.21775(3) 0.55018(10) 0.49394(9) 0.0301(3) Uani 1 1 d . . . . .
H7A_120 H 0.222241 0.505584 0.459870 0.045 Uiso 1 1 calc R U . . .
H7B_120 H 0.203569 0.534839 0.514789 0.045 Uiso 1 1 calc R U . . .
H7C_120 H 0.228680 0.554888 0.532147 0.045 Uiso 1 1 calc R U . . .
C8_120 C 0.19661(2) 0.63014(10) 0.40239(9) 0.0298(3) Uani 1 1 d . . . . .
H8A_120 H 0.195394 0.683666 0.374950 0.045 Uiso 1 1 calc R U . . .
H8B_120 H 0.183055 0.620456 0.429229 0.045 Uiso 1 1 calc R U . . .
H8C_120 H 0.199084 0.581987 0.369491 0.045 Uiso 1 1 calc R U . . .
C1_130 C 0.19393(2) 0.75783(9) 0.51419(8) 0.0221(3) Uani 1 1 d . . . . .
C2_130 C 0.18941(2) 0.83091(9) 0.47098(8) 0.0244(3) Uani 1 1 d . . . . .
C3_130 C 0.17114(2) 0.88158(10) 0.48642(9) 0.0305(3) Uani 1 1 d . . . . .
H3_130 H 0.168344 0.931303 0.458281 0.037 Uiso 1 1 calc R U . . .
C4_130 C 0.15702(3) 0.86100(11) 0.54174(10) 0.0352(4) Uani 1 1 d . . . . .
H4_130 H 0.144801 0.896678 0.551902 0.042 Uiso 1 1 calc R U . . .
C5_130 C 0.16086(2) 0.78831(11) 0.58192(10) 0.0323(4) Uani 1 1 d . . . . .
H5_130 H 0.150849 0.773094 0.618742 0.039 Uiso 1 1 calc R U . . .
C6_130 C 0.17911(2) 0.73645(10) 0.56982(8) 0.0259(3) Uani 1 1 d . . . . .
C7_130 C 0.20358(2) 0.85818(10) 0.40811(8) 0.0267(3) Uani 1 1 d . . . . .
H7_130 H 0.215222 0.813792 0.401308 0.032 Uiso 1 1 calc R U . . .
C8_130 C 0.21474(3) 0.94498(10) 0.42193(9) 0.0318(3) Uani 1 1 d . . . . .
H8A_130 H 0.225199 0.956888 0.383401 0.048 Uiso 1 1 calc R U . . .
H8B_130 H 0.222468 0.942941 0.467917 0.048 Uiso 1 1 calc R U . . .
H8C_130 H 0.203680 0.990556 0.423317 0.048 Uiso 1 1 calc R U . . .
C9_130 C 0.19033(3) 0.86451(12) 0.33814(9) 0.0383(4) Uani 1 1 d . . . . .
H9A_130 H 0.200172 0.878295 0.298321 0.057 Uiso 1 1 calc R U . . .
H9B_130 H 0.179288 0.909849 0.342806 0.057 Uiso 1 1 calc R U . . .
H9C_130 H 0.183089 0.809426 0.328761 0.057 Uiso 1 1 calc R U . . .
C10_130 C 0.18219(3) 0.65777(10) 0.61698(9) 0.0302(3) Uani 1 1 d . . . . .
H10_130 H 0.196914 0.632821 0.606465 0.036 Uiso 1 1 calc R U . . .
C11_130 C 0.18114(3) 0.67840(13) 0.69707(10) 0.0431(4) Uani 1 1 d . . . . .
H11A_130 H 0.191914 0.722978 0.708538 0.065 Uiso 1 1 calc R U . . .
H11B_130 H 0.184372 0.626370 0.724760 0.065 Uiso 1 1 calc R U . . .
H11C_130 H 0.166466 0.699066 0.709233 0.065 Uiso 1 1 calc R U . . .
C12_130 C 0.16490(3) 0.58959(11) 0.59930(11) 0.0401(4) Uani 1 1 d . . . . .
H12A_130 H 0.165933 0.574096 0.548498 0.060 Uiso 1 1 calc R U . . .
H12B_130 H 0.150308 0.612716 0.609310 0.060 Uiso 1 1 calc R U . . .
H12C_130 H 0.167398 0.538378 0.628803 0.060 Uiso 1 1 calc R U . . .
O1_141 O 0.26689(6) 0.7878(4) 0.6384(4) 0.0288(6) Uani 0.828(2) 1 d D U P A 1
C1_141 C 0.28258(6) 0.7401(2) 0.6821(2) 0.0335(7) Uani 0.828(2) 1 d D U P A 1
H1A_141 H 0.284256 0.680495 0.664293 0.040 Uiso 0.828(2) 1 calc R U P A 1
H1AB_141 H 0.277902 0.738395 0.732834 0.040 Uiso 0.828(2) 1 calc R U P A 1
C2_141 C 0.30362(3) 0.78978(15) 0.67387(13) 0.0386(5) Uani 0.828(2) 1 d D U P A
1
H2A_141 H 0.311776 0.770889 0.630833 0.046 Uiso 0.828(2) 1 calc R U P A 1
H2AB_141 H 0.313056 0.782830 0.716592 0.046 Uiso 0.828(2) 1 calc R U P A 1
C3_141 C 0.29595(4) 0.88190(15) 0.66619(15) 0.0395(5) Uani 0.828(2) 1 d D U P A
1
H3A_141 H 0.307023 0.917480 0.641302 0.047 Uiso 0.828(2) 1 calc R U P A 1
H3AB_141 H 0.292733 0.907755 0.713523 0.047 Uiso 0.828(2) 1 calc R U P A 1
C4_141 C 0.27533(5) 0.8730(4) 0.6215(4) 0.0342(6) Uani 0.828(2) 1 d D U P A 1
H4A_141 H 0.264578 0.917992 0.634404 0.041 Uiso 0.828(2) 1 calc R U P A 1
H4AB_141 H 0.278728 0.877811 0.569780 0.041 Uiso 0.828(2) 1 calc R U P A 1
O1_142 O 0.2643(3) 0.791(2) 0.6410(19) 0.0321(14) Uani 0.172(2) 1 d D U P A 2
C1_142 C 0.2801(3) 0.7521(12) 0.6896(13) 0.0341(14) Uani 0.172(2) 1 d D U P A 2
H1A_142 H 0.286987 0.701157 0.667024 0.041 Uiso 0.172(2) 1 calc R U P A 2
H1AB_142 H 0.272961 0.733984 0.734687 0.041 Uiso 0.172(2) 1 calc R U P A 2
C2_142 C 0.29703(17) 0.8208(7) 0.7041(6) 0.0370(12) Uani 0.172(2) 1 d D U P A 2
H2A_142 H 0.311533 0.795613 0.714777 0.044 Uiso 0.172(2) 1 calc R U P A 2
H2AB_142 H 0.292560 0.858963 0.743932 0.044 Uiso 0.172(2) 1 calc R U P A 2
C3_142 C 0.29697(17) 0.8677(8) 0.6328(6) 0.0373(13) Uani 0.172(2) 1 d D U P A 2
H3A_142 H 0.303627 0.832816 0.594189 0.045 Uiso 0.172(2) 1 calc R U P A 2
H3AB_142 H 0.304492 0.923990 0.635909 0.045 Uiso 0.172(2) 1 calc R U P A 2
C4_142 C 0.2720(3) 0.8781(18) 0.6227(18) 0.0343(13) Uani 0.172(2) 1 d D U P A 2
H4A_142 H 0.265955 0.921959 0.655550 0.041 Uiso 0.172(2) 1 calc R U P A 2
H4AB_142 H 0.268329 0.893449 0.572652 0.041 Uiso 0.172(2) 1 calc R U P A 2
O1_151 O 0.2253(5) 0.8193(14) 0.6624(10) 0.0337(11) Uani 0.379(6) 1 d D U P A 1
C1_151 C 0.2300(2) 0.8241(10) 0.7397(9) 0.0371(12) Uani 0.379(6) 1 d D U P A 1
H1A_151 H 0.244249 0.852475 0.748633 0.045 Uiso 0.379(6) 1 calc R U P A 1
H1AB_151 H 0.230193 0.766160 0.761635 0.045 Uiso 0.379(6) 1 calc R U P A 1
C2_151 C 0.2114(2) 0.8775(7) 0.7690(5) 0.0421(12) Uani 0.379(6) 1 d D U P A 1
H2A_151 H 0.216982 0.921256 0.802793 0.050 Uiso 0.379(6) 1 calc R U P A 1
H2AB_151 H 0.200850 0.840277 0.794791 0.050 Uiso 0.379(6) 1 calc R U P A 1
C3_151 C 0.19996(11) 0.9218(4) 0.7045(3) 0.0440(10) Uani 0.379(6) 1 d D U P A 1
H3A_151 H 0.185076 0.898470 0.696965 0.053 Uiso 0.379(6) 1 calc R U P A 1
H3AB_151 H 0.199003 0.984743 0.711683 0.053 Uiso 0.379(6) 1 calc R U P A 1
C4_151 C 0.2148(3) 0.9001(12) 0.6421(6) 0.0365(12) Uani 0.379(6) 1 d D U P A 1
H4A_151 H 0.206203 0.892961 0.597449 0.044 Uiso 0.379(6) 1 calc R U P A 1
H4AB_151 H 0.225788 0.945902 0.634638 0.044 Uiso 0.379(6) 1 calc R U P A 1
O1_152 O 0.2250(3) 0.8253(9) 0.6628(6) 0.0339(8) Uani 0.621(6) 1 d D U P A 2
C1_152 C 0.22686(13) 0.8343(6) 0.7406(5) 0.0394(10) Uani 0.621(6) 1 d D U P A 2
H1A_152 H 0.241347 0.857747 0.753932 0.047 Uiso 0.621(6) 1 calc R U P A 2
H1AB_152 H 0.224868 0.777990 0.764551 0.047 Uiso 0.621(6) 1 calc R U P A 2
C2_152 C 0.20890(12) 0.8956(4) 0.7613(3) 0.0468(10) Uani 0.621(6) 1 d D U P A 2
H2A_152 H 0.212109 0.924685 0.807361 0.056 Uiso 0.621(6) 1 calc R U P A 2
H2AB_152 H 0.194595 0.866151 0.764670 0.056 Uiso 0.621(6) 1 calc R U P A 2
C3_152 C 0.20952(7) 0.9583(3) 0.69889(18) 0.0462(8) Uani 0.621(6) 1 d D U P A 2
H3A_152 H 0.221299 1.001310 0.705360 0.055 Uiso 0.621(6) 1 calc R U P A 2
H3AB_152 H 0.195383 0.988710 0.693814 0.055 Uiso 0.621(6) 1 calc R U P A 2
C4_152 C 0.21402(17) 0.9012(7) 0.6336(3) 0.0358(9) Uani 0.621(6) 1 d D U P A 2
H4A_152 H 0.200204 0.884934 0.609530 0.043 Uiso 0.621(6) 1 calc R U P A 2
H4AB_152 H 0.223539 0.931140 0.598714 0.043 Uiso 0.621(6) 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
Be1 O1_11 1.457(17) . ?
Be1 O1_12 1.617(2) . ?
Be1 O1_13 1.687(9) . ?
Be1 O1_51 1.702(12) . ?
Be1 O1_4 1.706(2) . ?
Be1 O1_52 1.753(13) . ?
Be1 C1_2 1.770(2) . ?
O1_11 C1_11 1.219(2) . ?
C1_11 P1_11 1.5830(19) . ?
O1_12 C1_12 1.219(2) . ?
C1_12 P1_12 1.5825(18) . ?
O1_13 C1_13 1.219(2) . ?
C1_13 P1_13 1.5830(18) . ?
N1_2 C1_3 1.4246(18) . ?
N1_2 C4_2 1.4923(18) . ?
N1_2 C1_2 1.5162(17) . ?
C1_2 C2_2 1.561(2) . ?
C1_2 H3_2 0.972(18) . ?
C2_2 C5_2 1.520(2) . ?
C2_2 C3_2 1.544(2) . ?
C2_2 C6_2 1.546(3) . ?
C3_2 C4_2 1.527(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C8_2 1.531(2) . ?
C4_2 C7_2 1.540(2) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C1_3 C2_3 1.416(2) . ?
C1_3 C6_3 1.422(2) . ?
C2_3 C3_3 1.396(2) . ?
C2_3 C7_3 1.522(2) . ?
C3_3 C4_3 1.382(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.382(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.397(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.5238(19) . ?
C7_3 C9_3 1.530(2) . ?
C7_3 C8_3 1.533(2) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C11_3 1.534(2) . ?
C10_3 C12_3 1.536(2) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
O1_4 C1_4 1.4615(19) . ?
O1_4 C4_4 1.4659(19) . ?
C1_4 C2_4 1.505(2) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1AB_4 0.9900 . ?
C2_4 C3_4 1.515(3) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2AB_4 0.9900 . ?
C3_4 C4_4 1.504(3) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3AB_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4AB_4 0.9900 . ?
O1_51 C4_51 1.452(10) . ?
O1_51 C1_51 1.461(10) . ?
C1_51 C2_51 1.507(9) . ?
C1_51 H1A_51 0.9900 . ?
C1_51 H1AB_51 0.9900 . ?
C2_51 C3_51 1.545(6) . ?
C2_51 H2A_51 0.9900 . ?
C2_51 H2AB_51 0.9900 . ?
C3_51 C4_51 1.513(8) . ?
C3_51 H3A_51 0.9900 . ?
C3_51 H3AB_51 0.9900 . ?
C4_51 H4A_51 0.9900 . ?
C4_51 H4AB_51 0.9900 . ?
O1_52 C4_52 1.466(10) . ?
O1_52 C1_52 1.467(10) . ?
C1_52 C2_52 1.498(8) . ?
C1_52 H1A_52 0.9900 . ?
C1_52 H1AB_52 0.9900 . ?
C2_52 C3_52 1.219(6) . ?
C2_52 H2A_52 0.9900 . ?
C2_52 H2AB_52 0.9900 . ?
C3_52 C4_52 1.513(9) . ?
C3_52 H3A_52 0.9900 . ?
C3_52 H3AB_52 0.9900 . ?
C4_52 H4A_52 0.9900 . ?
C4_52 H4AB_52 0.9900 . ?
Be1_6 O1_61 1.626(2) . ?
Be1_6 O1_102 1.66(2) . ?
Be1_6 O1_9 1.713(2) . ?
Be1_6 O1_101 1.725(5) . ?
Be1_6 C1_7 1.776(2) . ?
O1_61 C1_61 1.224(2) . ?
C1_61 P1_61 1.5841(17) . ?
N1_7 C1_8 1.4278(17) . ?
N1_7 C4_7 1.4836(17) . ?
N1_7 C1_7 1.5151(17) . ?
C1_7 C2_7 1.5679(19) . ?
C1_7 H1_7 1.0000 . ?
C2_7 C6_7 1.534(2) . ?
C2_7 C5_7 1.536(2) . ?
C2_7 C3_7 1.544(2) . ?
C3_7 C4_7 1.5380(19) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3AB_7 0.9900 . ?
C4_7 C8_7 1.528(2) . ?
C4_7 C7_7 1.539(2) . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C1_8 C2_8 1.4187(19) . ?
C1_8 C6_8 1.421(2) . ?
C2_8 C3_8 1.398(2) . ?
C2_8 C7_8 1.517(2) . ?
C3_8 C4_8 1.384(2) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.382(2) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.395(2) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C10_8 1.523(2) . ?
C7_8 C8_8 1.531(2) . ?
C7_8 C9_8 1.531(2) . ?
C7_8 H7_8 1.0000 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 C12_8 1.535(2) . ?
C10_8 C11_8 1.536(2) . ?
C10_8 H10_8 1.0000 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
O1_9 C1_9 1.4603(18) . ?
O1_9 C4_9 1.4639(17) . ?
C1_9 C2_9 1.507(2) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1AB_9 0.9900 . ?
C2_9 C3_9 1.520(2) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2AB_9 0.9900 . ?
C3_9 C4_9 1.513(2) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3AB_9 0.9900 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4AB_9 0.9900 . ?
O1_101 C4_101 1.462(3) . ?
O1_101 C1_101 1.467(4) . ?
C1_101 C2_101 1.521(5) . ?
C1_101 H1A_101 0.9900 . ?
C1_101 H1AB_101 0.9900 . ?
C2_101 C3_101 1.528(4) . ?
C2_101 H2A_101 0.9900 . ?
C2_101 H2AB_101 0.9900 . ?
C3_101 C4_101 1.511(4) . ?
C3_101 H3A_101 0.9900 . ?
C3_101 H3AB_101 0.9900 . ?
C4_101 H4A_101 0.9900 . ?
C4_101 H4AB_101 0.9900 . ?
O1_102 C4_102 1.467(15) . ?
O1_102 C1_102 1.475(14) . ?
C1_102 C2_102 1.507(14) . ?
C1_102 H1A_102 0.9900 . ?
C1_102 H1AB_102 0.9900 . ?
C2_102 C3_102 1.522(13) . ?
C2_102 H2A_102 0.9900 . ?
C2_102 H2AB_102 0.9900 . ?
C3_102 C4_102 1.489(13) . ?
C3_102 H3A_102 0.9900 . ?
C3_102 H3AB_102 0.9900 . ?
C4_102 H4A_102 0.9900 . ?
C4_102 H4AB_102 0.9900 . ?
Be1_110 O1_112 1.463(8) . ?
Be1_110 O1_142 1.629(18) . ?
Be1_110 O1_111 1.645(3) . ?
Be1_110 O1_151 1.661(16) . ?
Be1_110 O1_152 1.735(10) . ?
Be1_110 O1_141 1.741(4) . ?
Be1_110 C1_120 1.778(2) . ?
O1_111 C1_111 1.219(2) . ?
C1_111 P1_111 1.5832(18) . ?
O1_112 C1_112 1.219(2) . ?
C1_112 P1_112 1.583(2) . ?
C1_120 N1_120 1.5157(17) . ?
C1_120 C2_120 1.5651(19) . ?
C1_120 H1_120 1.0000 . ?
N1_120 C1_130 1.4264(17) . ?
N1_120 C4_120 1.4848(18) . ?
C2_120 C6_120 1.532(2) . ?
C2_120 C5_120 1.535(2) . ?
C2_120 C3_120 1.544(2) . ?
C3_120 C4_120 1.536(2) . ?
C3_120 H3A_120 0.9900 . ?
C3_120 H3AB_120 0.9900 . ?
C4_120 C8_120 1.530(2) . ?
C4_120 C7_120 1.538(2) . ?
C5_120 H5A_120 0.9800 . ?
C5_120 H5B_120 0.9800 . ?
C5_120 H5C_120 0.9800 . ?
C6_120 H6A_120 0.9800 . ?
C6_120 H6B_120 0.9800 . ?
C6_120 H6C_120 0.9800 . ?
C7_120 H7A_120 0.9800 . ?
C7_120 H7B_120 0.9800 . ?
C7_120 H7C_120 0.9800 . ?
C8_120 H8A_120 0.9800 . ?
C8_120 H8B_120 0.9800 . ?
C8_120 H8C_120 0.9800 . ?
C1_130 C6_130 1.417(2) . ?
C1_130 C2_130 1.421(2) . ?
C2_130 C3_130 1.398(2) . ?
C2_130 C7_130 1.519(2) . ?
C3_130 C4_130 1.383(2) . ?
C3_130 H3_130 0.9500 . ?
C4_130 C5_130 1.376(3) . ?
C4_130 H4_130 0.9500 . ?
C5_130 C6_130 1.395(2) . ?
C5_130 H5_130 0.9500 . ?
C6_130 C10_130 1.519(2) . ?
C7_130 C8_130 1.534(2) . ?
C7_130 C9_130 1.539(2) . ?
C7_130 H7_130 1.0000 . ?
C8_130 H8A_130 0.9800 . ?
C8_130 H8B_130 0.9800 . ?
C8_130 H8C_130 0.9800 . ?
C9_130 H9A_130 0.9800 . ?
C9_130 H9B_130 0.9800 . ?
C9_130 H9C_130 0.9800 . ?
C10_130 C11_130 1.530(2) . ?
C10_130 C12_130 1.534(2) . ?
C10_130 H10_130 1.0000 . ?
C11_130 H11A_130 0.9800 . ?
C11_130 H11B_130 0.9800 . ?
C11_130 H11C_130 0.9800 . ?
C12_130 H12A_130 0.9800 . ?
C12_130 H12B_130 0.9800 . ?
C12_130 H12C_130 0.9800 . ?
O1_141 C4_141 1.456(3) . ?
O1_141 C1_141 1.461(3) . ?
C1_141 C2_141 1.508(4) . ?
C1_141 H1A_141 0.9900 . ?
C1_141 H1AB_141 0.9900 . ?
C2_141 C3_141 1.514(3) . ?
C2_141 H2A_141 0.9900 . ?
C2_141 H2AB_141 0.9900 . ?
C3_141 C4_141 1.518(5) . ?
C3_141 H3A_141 0.9900 . ?
C3_141 H3AB_141 0.9900 . ?
C4_141 H4A_141 0.9900 . ?
C4_141 H4AB_141 0.9900 . ?
O1_142 C1_142 1.460(14) . ?
O1_142 C4_142 1.471(14) . ?
C1_142 C2_142 1.511(13) . ?
C1_142 H1A_142 0.9900 . ?
C1_142 H1AB_142 0.9900 . ?
C2_142 C3_142 1.516(11) . ?
C2_142 H2A_142 0.9900 . ?
C2_142 H2AB_142 0.9900 . ?
C3_142 C4_142 1.545(13) . ?
C3_142 H3A_142 0.9900 . ?
C3_142 H3AB_142 0.9900 . ?
C4_142 H4A_142 0.9900 . ?
C4_142 H4AB_142 0.9900 . ?
O1_151 C4_151 1.463(12) . ?
O1_151 C1_151 1.472(12) . ?
C1_151 C2_151 1.512(10) . ?
C1_151 H1A_151 0.9900 . ?
C1_151 H1AB_151 0.9900 . ?
C2_151 C3_151 1.552(9) . ?
C2_151 H2A_151 0.9900 . ?
C2_151 H2AB_151 0.9900 . ?
C3_151 C4_151 1.513(11) . ?
C3_151 H3A_151 0.9900 . ?
C3_151 H3AB_151 0.9900 . ?
C4_151 H4A_151 0.9900 . ?
C4_151 H4AB_151 0.9900 . ?
O1_152 C4_152 1.461(7) . ?
O1_152 C1_152 1.463(7) . ?
C1_152 C2_152 1.506(6) . ?
C1_152 H1A_152 0.9900 . ?
C1_152 H1AB_152 0.9900 . ?
C2_152 C3_152 1.519(6) . ?
C2_152 H2A_152 0.9900 . ?
C2_152 H2AB_152 0.9900 . ?
C3_152 C4_152 1.533(7) . ?
C3_152 H3A_152 0.9900 . ?
C3_152 H3AB_152 0.9900 . ?
C4_152 H4A_152 0.9900 . ?
C4_152 H4AB_152 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_11 Be1 O1_51 112.2(13) . . ?
O1_11 Be1 O1_4 96.0(12) . . ?
O1_12 Be1 O1_4 100.94(14) . . ?
O1_13 Be1 O1_4 118.5(4) . . ?
O1_51 Be1 O1_4 100.2(11) . . ?
O1_12 Be1 O1_52 98.7(6) . . ?
O1_4 Be1 O1_52 100.1(11) . . ?
O1_11 Be1 C1_2 117.6(12) . . ?
O1_12 Be1 C1_2 125.20(15) . . ?
O1_13 Be1 C1_2 103.1(4) . . ?
O1_51 Be1 C1_2 112.9(11) . . ?
O1_4 Be1 C1_2 115.58(12) . . ?
O1_52 Be1 C1_2 112.4(11) . . ?
C1_11 O1_11 Be1 155(2) . . ?
O1_11 C1_11 P1_11 175(2) . . ?
C1_12 O1_12 Be1 152.9(3) . . ?
O1_12 C1_12 P1_12 176.2(4) . . ?
C1_13 O1_13 Be1 147.4(12) . . ?
O1_13 C1_13 P1_13 174.7(19) . . ?
C1_3 N1_2 C4_2 121.54(11) . . ?
C1_3 N1_2 C1_2 117.32(11) . . ?
C4_2 N1_2 C1_2 112.65(11) . . ?
N1_2 C1_2 C2_2 103.88(11) . . ?
N1_2 C1_2 Be1 113.82(12) . . ?
C2_2 C1_2 Be1 116.21(12) . . ?
N1_2 C1_2 H3_2 108.4(10) . . ?
C2_2 C1_2 H3_2 104.4(10) . . ?
Be1 C1_2 H3_2 109.4(10) . . ?
C5_2 C2_2 C3_2 109.43(15) . . ?
C5_2 C2_2 C6_2 107.66(15) . . ?
C3_2 C2_2 C6_2 111.49(15) . . ?
C5_2 C2_2 C1_2 111.60(14) . . ?
C3_2 C2_2 C1_2 103.62(12) . . ?
C6_2 C2_2 C1_2 113.02(14) . . ?
C4_2 C3_2 C2_2 107.32(13) . . ?
C4_2 C3_2 H3A_2 110.2 . . ?
C2_2 C3_2 H3A_2 110.2 . . ?
C4_2 C3_2 H3AB_2 110.2 . . ?
C2_2 C3_2 H3AB_2 110.2 . . ?
H3A_2 C3_2 H3AB_2 108.5 . . ?
N1_2 C4_2 C3_2 102.82(11) . . ?
N1_2 C4_2 C8_2 114.16(12) . . ?
C3_2 C4_2 C8_2 111.77(13) . . ?
N1_2 C4_2 C7_2 109.94(13) . . ?
C3_2 C4_2 C7_2 111.12(13) . . ?
C8_2 C4_2 C7_2 107.08(13) . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_2 C6_2 H6A_2 109.5 . . ?
C2_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C2_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C2_3 C1_3 C6_3 118.65(13) . . ?
C2_3 C1_3 N1_2 118.51(13) . . ?
C6_3 C1_3 N1_2 122.76(12) . . ?
C3_3 C2_3 C1_3 119.61(14) . . ?
C3_3 C2_3 C7_3 118.66(13) . . ?
C1_3 C2_3 C7_3 121.71(13) . . ?
C4_3 C3_3 C2_3 121.60(14) . . ?
C4_3 C3_3 H3_3 119.2 . . ?
C2_3 C3_3 H3_3 119.2 . . ?
C3_3 C4_3 C5_3 119.07(14) . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C6_3 121.71(14) . . ?
C4_3 C5_3 H5_3 119.1 . . ?
C6_3 C5_3 H5_3 119.1 . . ?
C5_3 C6_3 C1_3 119.32(13) . . ?
C5_3 C6_3 C10_3 117.30(13) . . ?
C1_3 C6_3 C10_3 123.38(13) . . ?
C2_3 C7_3 C9_3 111.81(14) . . ?
C2_3 C7_3 C8_3 111.35(13) . . ?
C9_3 C7_3 C8_3 109.97(15) . . ?
C2_3 C7_3 H7_3 107.9 . . ?
C9_3 C7_3 H7_3 107.9 . . ?
C8_3 C7_3 H7_3 107.9 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 C11_3 111.80(12) . . ?
C6_3 C10_3 C12_3 111.73(12) . . ?
C11_3 C10_3 C12_3 108.60(13) . . ?
C6_3 C10_3 H10_3 108.2 . . ?
C11_3 C10_3 H10_3 108.2 . . ?
C12_3 C10_3 H10_3 108.2 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C1_4 O1_4 C4_4 108.85(13) . . ?
C1_4 O1_4 Be1 128.20(12) . . ?
C4_4 O1_4 Be1 120.25(12) . . ?
O1_4 C1_4 C2_4 106.01(14) . . ?
O1_4 C1_4 H1A_4 110.5 . . ?
C2_4 C1_4 H1A_4 110.5 . . ?
O1_4 C1_4 H1AB_4 110.5 . . ?
C2_4 C1_4 H1AB_4 110.5 . . ?
H1A_4 C1_4 H1AB_4 108.7 . . ?
C1_4 C2_4 C3_4 102.83(17) . . ?
C1_4 C2_4 H2A_4 111.2 . . ?
C3_4 C2_4 H2A_4 111.2 . . ?
C1_4 C2_4 H2AB_4 111.2 . . ?
C3_4 C2_4 H2AB_4 111.2 . . ?
H2A_4 C2_4 H2AB_4 109.1 . . ?
C4_4 C3_4 C2_4 102.43(17) . . ?
C4_4 C3_4 H3A_4 111.3 . . ?
C2_4 C3_4 H3A_4 111.3 . . ?
C4_4 C3_4 H3AB_4 111.3 . . ?
C2_4 C3_4 H3AB_4 111.3 . . ?
H3A_4 C3_4 H3AB_4 109.2 . . ?
O1_4 C4_4 C3_4 104.06(15) . . ?
O1_4 C4_4 H4A_4 110.9 . . ?
C3_4 C4_4 H4A_4 110.9 . . ?
O1_4 C4_4 H4AB_4 110.9 . . ?
C3_4 C4_4 H4AB_4 110.9 . . ?
H4A_4 C4_4 H4AB_4 109.0 . . ?
C4_51 O1_51 C1_51 112.6(8) . . ?
C4_51 O1_51 Be1 121.2(9) . . ?
C1_51 O1_51 Be1 125.3(10) . . ?
O1_51 C1_51 C2_51 105.5(8) . . ?
O1_51 C1_51 H1A_51 110.6 . . ?
C2_51 C1_51 H1A_51 110.6 . . ?
O1_51 C1_51 H1AB_51 110.6 . . ?
C2_51 C1_51 H1AB_51 110.6 . . ?
H1A_51 C1_51 H1AB_51 108.8 . . ?
C1_51 C2_51 C3_51 105.8(5) . . ?
C1_51 C2_51 H2A_51 110.6 . . ?
C3_51 C2_51 H2A_51 110.6 . . ?
C1_51 C2_51 H2AB_51 110.6 . . ?
C3_51 C2_51 H2AB_51 110.6 . . ?
H2A_51 C2_51 H2AB_51 108.7 . . ?
C4_51 C3_51 C2_51 108.0(6) . . ?
C4_51 C3_51 H3A_51 110.1 . . ?
C2_51 C3_51 H3A_51 110.1 . . ?
C4_51 C3_51 H3AB_51 110.1 . . ?
C2_51 C3_51 H3AB_51 110.1 . . ?
H3A_51 C3_51 H3AB_51 108.4 . . ?
O1_51 C4_51 C3_51 104.0(9) . . ?
O1_51 C4_51 H4A_51 110.9 . . ?
C3_51 C4_51 H4A_51 110.9 . . ?
O1_51 C4_51 H4AB_51 110.9 . . ?
C3_51 C4_51 H4AB_51 110.9 . . ?
H4A_51 C4_51 H4AB_51 109.0 . . ?
C4_52 O1_52 C1_52 107.0(9) . . ?
C4_52 O1_52 Be1 124.5(9) . . ?
C1_52 O1_52 Be1 126.9(11) . . ?
O1_52 C1_52 C2_52 103.8(7) . . ?
O1_52 C1_52 H1A_52 111.0 . . ?
C2_52 C1_52 H1A_52 111.0 . . ?
O1_52 C1_52 H1AB_52 111.0 . . ?
C2_52 C1_52 H1AB_52 111.0 . . ?
H1A_52 C1_52 H1AB_52 109.0 . . ?
C3_52 C2_52 C1_52 113.2(5) . . ?
C3_52 C2_52 H2A_52 108.9 . . ?
C1_52 C2_52 H2A_52 108.9 . . ?
C3_52 C2_52 H2AB_52 108.9 . . ?
C1_52 C2_52 H2AB_52 108.9 . . ?
H2A_52 C2_52 H2AB_52 107.8 . . ?
C2_52 C3_52 C4_52 111.1(6) . . ?
C2_52 C3_52 H3A_52 109.4 . . ?
C4_52 C3_52 H3A_52 109.4 . . ?
C2_52 C3_52 H3AB_52 109.4 . . ?
C4_52 C3_52 H3AB_52 109.4 . . ?
H3A_52 C3_52 H3AB_52 108.0 . . ?
O1_52 C4_52 C3_52 104.4(8) . . ?
O1_52 C4_52 H4A_52 110.9 . . ?
C3_52 C4_52 H4A_52 110.9 . . ?
O1_52 C4_52 H4AB_52 110.9 . . ?
C3_52 C4_52 H4AB_52 110.9 . . ?
H4A_52 C4_52 H4AB_52 108.9 . . ?
O1_61 Be1_6 O1_102 107(2) . . ?
O1_61 Be1_6 O1_9 103.85(12) . . ?
O1_102 Be1_6 O1_9 100(2) . . ?
O1_61 Be1_6 O1_101 106.8(4) . . ?
O1_9 Be1_6 O1_101 99.7(4) . . ?
O1_61 Be1_6 C1_7 115.79(13) . . ?
O1_102 Be1_6 C1_7 113.0(12) . . ?
O1_9 Be1_6 C1_7 115.55(12) . . ?
O1_101 Be1_6 C1_7 113.5(3) . . ?
C1_61 O1_61 Be1_6 144.73(13) . . ?
O1_61 C1_61 P1_61 179.45(18) . . ?
C1_8 N1_7 C4_7 122.85(11) . . ?
C1_8 N1_7 C1_7 117.69(11) . . ?
C4_7 N1_7 C1_7 112.07(10) . . ?
N1_7 C1_7 C2_7 104.94(11) . . ?
N1_7 C1_7 Be1_6 110.02(11) . . ?
C2_7 C1_7 Be1_6 118.68(12) . . ?
N1_7 C1_7 H1_7 107.6 . . ?
C2_7 C1_7 H1_7 107.6 . . ?
Be1_6 C1_7 H1_7 107.6 . . ?
C6_7 C2_7 C5_7 106.92(13) . . ?
C6_7 C2_7 C3_7 110.90(12) . . ?
C5_7 C2_7 C3_7 109.99(12) . . ?
C6_7 C2_7 C1_7 113.28(12) . . ?
C5_7 C2_7 C1_7 111.48(12) . . ?
C3_7 C2_7 C1_7 104.30(11) . . ?
C4_7 C3_7 C2_7 107.38(11) . . ?
C4_7 C3_7 H3A_7 110.2 . . ?
C2_7 C3_7 H3A_7 110.2 . . ?
C4_7 C3_7 H3AB_7 110.2 . . ?
C2_7 C3_7 H3AB_7 110.2 . . ?
H3A_7 C3_7 H3AB_7 108.5 . . ?
N1_7 C4_7 C8_7 113.35(11) . . ?
N1_7 C4_7 C3_7 103.01(11) . . ?
C8_7 C4_7 C3_7 111.47(12) . . ?
N1_7 C4_7 C7_7 110.26(12) . . ?
C8_7 C4_7 C7_7 107.97(12) . . ?
C3_7 C4_7 C7_7 110.75(12) . . ?
C2_7 C5_7 H5A_7 109.5 . . ?
C2_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
C2_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
C2_7 C6_7 H6A_7 109.5 . . ?
C2_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C2_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
C4_7 C7_7 H7A_7 109.5 . . ?
C4_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C4_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C4_7 C8_7 H8A_7 109.5 . . ?
C4_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C4_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C2_8 C1_8 C6_8 118.57(12) . . ?
C2_8 C1_8 N1_7 118.71(13) . . ?
C6_8 C1_8 N1_7 122.59(12) . . ?
C3_8 C2_8 C1_8 119.54(14) . . ?
C3_8 C2_8 C7_8 118.62(13) . . ?
C1_8 C2_8 C7_8 121.83(13) . . ?
C4_8 C3_8 C2_8 121.54(14) . . ?
C4_8 C3_8 H3_8 119.2 . . ?
C2_8 C3_8 H3_8 119.2 . . ?
C5_8 C4_8 C3_8 119.08(14) . . ?
C5_8 C4_8 H4_8 120.5 . . ?
C3_8 C4_8 H4_8 120.5 . . ?
C4_8 C5_8 C6_8 121.71(14) . . ?
C4_8 C5_8 H5_8 119.1 . . ?
C6_8 C5_8 H5_8 119.1 . . ?
C5_8 C6_8 C1_8 119.49(13) . . ?
C5_8 C6_8 C10_8 117.15(13) . . ?
C1_8 C6_8 C10_8 123.36(12) . . ?
C2_8 C7_8 C8_8 112.82(13) . . ?
C2_8 C7_8 C9_8 110.57(13) . . ?
C8_8 C7_8 C9_8 109.24(13) . . ?
C2_8 C7_8 H7_8 108.0 . . ?
C8_8 C7_8 H7_8 108.0 . . ?
C9_8 C7_8 H7_8 108.0 . . ?
C7_8 C8_8 H8A_8 109.5 . . ?
C7_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C7_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C7_8 C9_8 H9A_8 109.5 . . ?
C7_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C7_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C6_8 C10_8 C12_8 111.73(12) . . ?
C6_8 C10_8 C11_8 111.79(12) . . ?
C12_8 C10_8 C11_8 109.13(12) . . ?
C6_8 C10_8 H10_8 108.0 . . ?
C12_8 C10_8 H10_8 108.0 . . ?
C11_8 C10_8 H10_8 108.0 . . ?
C10_8 C11_8 H11A_8 109.5 . . ?
C10_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
C10_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
C10_8 C12_8 H12A_8 109.5 . . ?
C10_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
C10_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C1_9 O1_9 C4_9 110.15(11) . . ?
C1_9 O1_9 Be1_6 120.92(11) . . ?
C4_9 O1_9 Be1_6 128.76(11) . . ?
O1_9 C1_9 C2_9 104.26(12) . . ?
O1_9 C1_9 H1A_9 110.9 . . ?
C2_9 C1_9 H1A_9 110.9 . . ?
O1_9 C1_9 H1AB_9 110.9 . . ?
C2_9 C1_9 H1AB_9 110.9 . . ?
H1A_9 C1_9 H1AB_9 108.9 . . ?
C1_9 C2_9 C3_9 102.30(13) . . ?
C1_9 C2_9 H2A_9 111.3 . . ?
C3_9 C2_9 H2A_9 111.3 . . ?
C1_9 C2_9 H2AB_9 111.3 . . ?
C3_9 C2_9 H2AB_9 111.3 . . ?
H2A_9 C2_9 H2AB_9 109.2 . . ?
C4_9 C3_9 C2_9 103.26(13) . . ?
C4_9 C3_9 H3A_9 111.1 . . ?
C2_9 C3_9 H3A_9 111.1 . . ?
C4_9 C3_9 H3AB_9 111.1 . . ?
C2_9 C3_9 H3AB_9 111.1 . . ?
H3A_9 C3_9 H3AB_9 109.1 . . ?
O1_9 C4_9 C3_9 104.64(13) . . ?
O1_9 C4_9 H4A_9 110.8 . . ?
C3_9 C4_9 H4A_9 110.8 . . ?
O1_9 C4_9 H4AB_9 110.8 . . ?
C3_9 C4_9 H4AB_9 110.8 . . ?
H4A_9 C4_9 H4AB_9 108.9 . . ?
C4_101 O1_101 C1_101 109.3(3) . . ?
C4_101 O1_101 Be1_6 122.3(4) . . ?
C1_101 O1_101 Be1_6 123.9(5) . . ?
O1_101 C1_101 C2_101 105.5(3) . . ?
O1_101 C1_101 H1A_101 110.6 . . ?
C2_101 C1_101 H1A_101 110.6 . . ?
O1_101 C1_101 H1AB_101 110.6 . . ?
C2_101 C1_101 H1AB_101 110.6 . . ?
H1A_101 C1_101 H1AB_101 108.8 . . ?
C1_101 C2_101 C3_101 103.0(3) . . ?
C1_101 C2_101 H2A_101 111.2 . . ?
C3_101 C2_101 H2A_101 111.2 . . ?
C1_101 C2_101 H2AB_101 111.2 . . ?
C3_101 C2_101 H2AB_101 111.2 . . ?
H2A_101 C2_101 H2AB_101 109.1 . . ?
C4_101 C3_101 C2_101 101.7(3) . . ?
C4_101 C3_101 H3A_101 111.4 . . ?
C2_101 C3_101 H3A_101 111.4 . . ?
C4_101 C3_101 H3AB_101 111.4 . . ?
C2_101 C3_101 H3AB_101 111.4 . . ?
H3A_101 C3_101 H3AB_101 109.3 . . ?
O1_101 C4_101 C3_101 104.3(3) . . ?
O1_101 C4_101 H4A_101 110.9 . . ?
C3_101 C4_101 H4A_101 110.9 . . ?
O1_101 C4_101 H4AB_101 110.9 . . ?
C3_101 C4_101 H4AB_101 110.9 . . ?
H4A_101 C4_101 H4AB_101 108.9 . . ?
C4_102 O1_102 C1_102 106.6(17) . . ?
C4_102 O1_102 Be1_6 116(2) . . ?
C1_102 O1_102 Be1_6 130(3) . . ?
O1_102 C1_102 C2_102 103.7(16) . . ?
O1_102 C1_102 H1A_102 111.0 . . ?
C2_102 C1_102 H1A_102 111.0 . . ?
O1_102 C1_102 H1AB_102 111.0 . . ?
C2_102 C1_102 H1AB_102 111.0 . . ?
H1A_102 C1_102 H1AB_102 109.0 . . ?
C1_102 C2_102 C3_102 102.5(12) . . ?
C1_102 C2_102 H2A_102 111.3 . . ?
C3_102 C2_102 H2A_102 111.3 . . ?
C1_102 C2_102 H2AB_102 111.3 . . ?
C3_102 C2_102 H2AB_102 111.3 . . ?
H2A_102 C2_102 H2AB_102 109.2 . . ?
C4_102 C3_102 C2_102 109.2(12) . . ?
C4_102 C3_102 H3A_102 109.8 . . ?
C2_102 C3_102 H3A_102 109.8 . . ?
C4_102 C3_102 H3AB_102 109.8 . . ?
C2_102 C3_102 H3AB_102 109.8 . . ?
H3A_102 C3_102 H3AB_102 108.3 . . ?
O1_102 C4_102 C3_102 103.2(14) . . ?
O1_102 C4_102 H4A_102 111.1 . . ?
C3_102 C4_102 H4A_102 111.1 . . ?
O1_102 C4_102 H4AB_102 111.1 . . ?
C3_102 C4_102 H4AB_102 111.1 . . ?
H4A_102 C4_102 H4AB_102 109.1 . . ?
O1_112 Be1_110 O1_142 104.9(11) . . ?
O1_111 Be1_110 O1_151 107.1(9) . . ?
O1_112 Be1_110 O1_152 96.3(7) . . ?
O1_142 Be1_110 O1_152 95.7(15) . . ?
O1_111 Be1_110 O1_141 103.2(2) . . ?
O1_151 Be1_110 O1_141 101.2(12) . . ?
O1_112 Be1_110 C1_120 122.4(5) . . ?
O1_142 Be1_110 C1_120 118.7(12) . . ?
O1_111 Be1_110 C1_120 113.25(14) . . ?
O1_151 Be1_110 C1_120 114.6(7) . . ?
O1_152 Be1_110 C1_120 113.6(4) . . ?
O1_141 Be1_110 C1_120 116.1(2) . . ?
C1_111 O1_111 Be1_110 147.9(3) . . ?
O1_111 C1_111 P1_111 177.7(4) . . ?
C1_112 O1_112 Be1_110 162(2) . . ?
O1_112 C1_112 P1_112 174.4(17) . . ?
N1_120 C1_120 C2_120 104.71(11) . . ?
N1_120 C1_120 Be1_110 109.90(11) . . ?
C2_120 C1_120 Be1_110 118.33(12) . . ?
N1_120 C1_120 H1_120 107.8 . . ?
C2_120 C1_120 H1_120 107.8 . . ?
Be1_110 C1_120 H1_120 107.8 . . ?
C1_130 N1_120 C4_120 123.19(11) . . ?
C1_130 N1_120 C1_120 117.38(11) . . ?
C4_120 N1_120 C1_120 112.14(10) . . ?
C6_120 C2_120 C5_120 106.93(13) . . ?
C6_120 C2_120 C3_120 110.29(13) . . ?
C5_120 C2_120 C3_120 110.64(12) . . ?
C6_120 C2_120 C1_120 111.01(12) . . ?
C5_120 C2_120 C1_120 113.65(12) . . ?
C3_120 C2_120 C1_120 104.35(11) . . ?
C4_120 C3_120 C2_120 107.17(12) . . ?
C4_120 C3_120 H3A_120 110.3 . . ?
C2_120 C3_120 H3A_120 110.3 . . ?
C4_120 C3_120 H3AB_120 110.3 . . ?
C2_120 C3_120 H3AB_120 110.3 . . ?
H3A_120 C3_120 H3AB_120 108.5 . . ?
N1_120 C4_120 C8_120 113.26(12) . . ?
N1_120 C4_120 C3_120 102.95(11) . . ?
C8_120 C4_120 C3_120 111.22(13) . . ?
N1_120 C4_120 C7_120 110.68(12) . . ?
C8_120 C4_120 C7_120 107.64(12) . . ?
C3_120 C4_120 C7_120 111.12(12) . . ?
C2_120 C5_120 H5A_120 109.5 . . ?
C2_120 C5_120 H5B_120 109.5 . . ?
H5A_120 C5_120 H5B_120 109.5 . . ?
C2_120 C5_120 H5C_120 109.5 . . ?
H5A_120 C5_120 H5C_120 109.5 . . ?
H5B_120 C5_120 H5C_120 109.5 . . ?
C2_120 C6_120 H6A_120 109.5 . . ?
C2_120 C6_120 H6B_120 109.5 . . ?
H6A_120 C6_120 H6B_120 109.5 . . ?
C2_120 C6_120 H6C_120 109.5 . . ?
H6A_120 C6_120 H6C_120 109.5 . . ?
H6B_120 C6_120 H6C_120 109.5 . . ?
C4_120 C7_120 H7A_120 109.5 . . ?
C4_120 C7_120 H7B_120 109.5 . . ?
H7A_120 C7_120 H7B_120 109.5 . . ?
C4_120 C7_120 H7C_120 109.5 . . ?
H7A_120 C7_120 H7C_120 109.5 . . ?
H7B_120 C7_120 H7C_120 109.5 . . ?
C4_120 C8_120 H8A_120 109.5 . . ?
C4_120 C8_120 H8B_120 109.5 . . ?
H8A_120 C8_120 H8B_120 109.5 . . ?
C4_120 C8_120 H8C_120 109.5 . . ?
H8A_120 C8_120 H8C_120 109.5 . . ?
H8B_120 C8_120 H8C_120 109.5 . . ?
C6_130 C1_130 C2_130 118.61(13) . . ?
C6_130 C1_130 N1_120 118.68(13) . . ?
C2_130 C1_130 N1_120 122.59(13) . . ?
C3_130 C2_130 C1_130 119.30(14) . . ?
C3_130 C2_130 C7_130 117.26(14) . . ?
C1_130 C2_130 C7_130 123.43(13) . . ?
C4_130 C3_130 C2_130 121.51(16) . . ?
C4_130 C3_130 H3_130 119.2 . . ?
C2_130 C3_130 H3_130 119.2 . . ?
C5_130 C4_130 C3_130 119.35(15) . . ?
C5_130 C4_130 H4_130 120.3 . . ?
C3_130 C4_130 H4_130 120.3 . . ?
C4_130 C5_130 C6_130 121.51(15) . . ?
C4_130 C5_130 H5_130 119.2 . . ?
C6_130 C5_130 H5_130 119.2 . . ?
C5_130 C6_130 C1_130 119.64(15) . . ?
C5_130 C6_130 C10_130 118.11(14) . . ?
C1_130 C6_130 C10_130 122.25(13) . . ?
C2_130 C7_130 C8_130 111.69(13) . . ?
C2_130 C7_130 C9_130 111.87(13) . . ?
C8_130 C7_130 C9_130 108.70(13) . . ?
C2_130 C7_130 H7_130 108.2 . . ?
C8_130 C7_130 H7_130 108.2 . . ?
C9_130 C7_130 H7_130 108.2 . . ?
C7_130 C8_130 H8A_130 109.5 . . ?
C7_130 C8_130 H8B_130 109.5 . . ?
H8A_130 C8_130 H8B_130 109.5 . . ?
C7_130 C8_130 H8C_130 109.5 . . ?
H8A_130 C8_130 H8C_130 109.5 . . ?
H8B_130 C8_130 H8C_130 109.5 . . ?
C7_130 C9_130 H9A_130 109.5 . . ?
C7_130 C9_130 H9B_130 109.5 . . ?
H9A_130 C9_130 H9B_130 109.5 . . ?
C7_130 C9_130 H9C_130 109.5 . . ?
H9A_130 C9_130 H9C_130 109.5 . . ?
H9B_130 C9_130 H9C_130 109.5 . . ?
C6_130 C10_130 C11_130 113.07(14) . . ?
C6_130 C10_130 C12_130 110.29(14) . . ?
C11_130 C10_130 C12_130 109.03(14) . . ?
C6_130 C10_130 H10_130 108.1 . . ?
C11_130 C10_130 H10_130 108.1 . . ?
C12_130 C10_130 H10_130 108.1 . . ?
C10_130 C11_130 H11A_130 109.5 . . ?
C10_130 C11_130 H11B_130 109.5 . . ?
H11A_130 C11_130 H11B_130 109.5 . . ?
C10_130 C11_130 H11C_130 109.5 . . ?
H11A_130 C11_130 H11C_130 109.5 . . ?
H11B_130 C11_130 H11C_130 109.5 . . ?
C10_130 C12_130 H12A_130 109.5 . . ?
C10_130 C12_130 H12B_130 109.5 . . ?
H12A_130 C12_130 H12B_130 109.5 . . ?
C10_130 C12_130 H12C_130 109.5 . . ?
H12A_130 C12_130 H12C_130 109.5 . . ?
H12B_130 C12_130 H12C_130 109.5 . . ?
C4_141 O1_141 C1_141 110.5(3) . . ?
C4_141 O1_141 Be1_110 123.0(3) . . ?
C1_141 O1_141 Be1_110 126.3(3) . . ?
O1_141 C1_141 C2_141 104.1(2) . . ?
O1_141 C1_141 H1A_141 110.9 . . ?
C2_141 C1_141 H1A_141 110.9 . . ?
O1_141 C1_141 H1AB_141 110.9 . . ?
C2_141 C1_141 H1AB_141 110.9 . . ?
H1A_141 C1_141 H1AB_141 108.9 . . ?
C1_141 C2_141 C3_141 103.3(2) . . ?
C1_141 C2_141 H2A_141 111.1 . . ?
C3_141 C2_141 H2A_141 111.1 . . ?
C1_141 C2_141 H2AB_141 111.1 . . ?
C3_141 C2_141 H2AB_141 111.1 . . ?
H2A_141 C2_141 H2AB_141 109.1 . . ?
C2_141 C3_141 C4_141 102.9(3) . . ?
C2_141 C3_141 H3A_141 111.2 . . ?
C4_141 C3_141 H3A_141 111.2 . . ?
C2_141 C3_141 H3AB_141 111.2 . . ?
C4_141 C3_141 H3AB_141 111.2 . . ?
H3A_141 C3_141 H3AB_141 109.1 . . ?
O1_141 C4_141 C3_141 105.0(3) . . ?
O1_141 C4_141 H4A_141 110.8 . . ?
C3_141 C4_141 H4A_141 110.7 . . ?
O1_141 C4_141 H4AB_141 110.7 . . ?
C3_141 C4_141 H4AB_141 110.8 . . ?
H4A_141 C4_141 H4AB_141 108.8 . . ?
C1_142 O1_142 C4_142 108.2(13) . . ?
C1_142 O1_142 Be1_110 128.8(17) . . ?
C4_142 O1_142 Be1_110 122.8(17) . . ?
O1_142 C1_142 C2_142 105.7(12) . . ?
O1_142 C1_142 H1A_142 110.6 . . ?
C2_142 C1_142 H1A_142 110.6 . . ?
O1_142 C1_142 H1AB_142 110.6 . . ?
C2_142 C1_142 H1AB_142 110.6 . . ?
H1A_142 C1_142 H1AB_142 108.7 . . ?
C1_142 C2_142 C3_142 100.5(10) . . ?
C1_142 C2_142 H2A_142 111.7 . . ?
C3_142 C2_142 H2A_142 111.7 . . ?
C1_142 C2_142 H2AB_142 111.7 . . ?
C3_142 C2_142 H2AB_142 111.7 . . ?
H2A_142 C2_142 H2AB_142 109.4 . . ?
C2_142 C3_142 C4_142 99.2(12) . . ?
C2_142 C3_142 H3A_142 111.9 . . ?
C4_142 C3_142 H3A_142 111.9 . . ?
C2_142 C3_142 H3AB_142 111.9 . . ?
C4_142 C3_142 H3AB_142 111.9 . . ?
H3A_142 C3_142 H3AB_142 109.6 . . ?
O1_142 C4_142 C3_142 101.2(12) . . ?
O1_142 C4_142 H4A_142 111.5 . . ?
C3_142 C4_142 H4A_142 111.5 . . ?
O1_142 C4_142 H4AB_142 111.5 . . ?
C3_142 C4_142 H4AB_142 111.5 . . ?
H4A_142 C4_142 H4AB_142 109.3 . . ?
C4_151 O1_151 C1_151 107.2(10) . . ?
C4_151 O1_151 Be1_110 129.6(14) . . ?
C1_151 O1_151 Be1_110 116.9(13) . . ?
O1_151 C1_151 C2_151 103.5(9) . . ?
O1_151 C1_151 H1A_151 111.1 . . ?
C2_151 C1_151 H1A_151 111.1 . . ?
O1_151 C1_151 H1AB_151 111.1 . . ?
C2_151 C1_151 H1AB_151 111.1 . . ?
H1A_151 C1_151 H1AB_151 109.0 . . ?
C1_151 C2_151 C3_151 107.6(8) . . ?
C1_151 C2_151 H2A_151 110.2 . . ?
C3_151 C2_151 H2A_151 110.2 . . ?
C1_151 C2_151 H2AB_151 110.2 . . ?
C3_151 C2_151 H2AB_151 110.2 . . ?
H2A_151 C2_151 H2AB_151 108.5 . . ?
C4_151 C3_151 C2_151 103.2(7) . . ?
C4_151 C3_151 H3A_151 111.1 . . ?
C2_151 C3_151 H3A_151 111.1 . . ?
C4_151 C3_151 H3AB_151 111.1 . . ?
C2_151 C3_151 H3AB_151 111.1 . . ?
H3A_151 C3_151 H3AB_151 109.1 . . ?
O1_151 C4_151 C3_151 104.8(11) . . ?
O1_151 C4_151 H4A_151 110.8 . . ?
C3_151 C4_151 H4A_151 110.8 . . ?
O1_151 C4_151 H4AB_151 110.8 . . ?
C3_151 C4_151 H4AB_151 110.8 . . ?
H4A_151 C4_151 H4AB_151 108.9 . . ?
C4_152 O1_152 C1_152 109.2(6) . . ?
C4_152 O1_152 Be1_110 125.4(8) . . ?
C1_152 O1_152 Be1_110 122.5(8) . . ?
O1_152 C1_152 C2_152 104.9(5) . . ?
O1_152 C1_152 H1A_152 110.8 . . ?
C2_152 C1_152 H1A_152 110.8 . . ?
O1_152 C1_152 H1AB_152 110.8 . . ?
C2_152 C1_152 H1AB_152 110.8 . . ?
H1A_152 C1_152 H1AB_152 108.8 . . ?
C1_152 C2_152 C3_152 101.1(5) . . ?
C1_152 C2_152 H2A_152 111.6 . . ?
C3_152 C2_152 H2A_152 111.6 . . ?
C1_152 C2_152 H2AB_152 111.6 . . ?
C3_152 C2_152 H2AB_152 111.6 . . ?
H2A_152 C2_152 H2AB_152 109.4 . . ?
C2_152 C3_152 C4_152 104.0(5) . . ?
C2_152 C3_152 H3A_152 111.0 . . ?
C4_152 C3_152 H3A_152 111.0 . . ?
C2_152 C3_152 H3AB_152 111.0 . . ?
C4_152 C3_152 H3AB_152 111.0 . . ?
H3A_152 C3_152 H3AB_152 109.0 . . ?
O1_152 C4_152 C3_152 104.8(5) . . ?
O1_152 C4_152 H4A_152 110.8 . . ?
C3_152 C4_152 H4A_152 110.8 . . ?
O1_152 C4_152 H4AB_152 110.8 . . ?
C3_152 C4_152 H4AB_152 110.8 . . ?
H4A_152 C4_152 H4AB_152 108.9 . . ?

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
O1_51 Be1 O1_11 C1_11 66(9) . . . . ?
O1_4 Be1 O1_11 C1_11 170(8) . . . . ?
C1_2 Be1 O1_11 C1_11 -67(8) . . . . ?
O1_4 Be1 O1_12 C1_12 -104.8(5) . . . . ?
O1_52 Be1 O1_12 C1_12 153.1(13) . . . . ?
C1_2 Be1 O1_12 C1_12 27.7(6) . . . . ?
O1_4 Be1 O1_13 C1_13 7(4) . . . . ?
C1_2 Be1 O1_13 C1_13 137(4) . . . . ?
C1_3 N1_2 C1_2 C2_2 154.27(13) . . . . ?
C4_2 N1_2 C1_2 C2_2 5.68(16) . . . . ?
C1_3 N1_2 C1_2 Be1 -78.40(16) . . . . ?
C4_2 N1_2 C1_2 Be1 133.00(13) . . . . ?
O1_11 Be1 C1_2 N1_2 -43.1(14) . . . . ?
O1_12 Be1 C1_2 N1_2 -57.3(2) . . . . ?
O1_13 Be1 C1_2 N1_2 -61.7(4) . . . . ?
O1_51 Be1 C1_2 N1_2 -176.2(8) . . . . ?
O1_4 Be1 C1_2 N1_2 69.25(16) . . . . ?
O1_52 Be1 C1_2 N1_2 -176.6(8) . . . . ?
O1_11 Be1 C1_2 C2_2 77.5(14) . . . . ?
O1_12 Be1 C1_2 C2_2 63.4(2) . . . . ?
O1_13 Be1 C1_2 C2_2 59.0(4) . . . . ?
O1_51 Be1 C1_2 C2_2 -55.6(9) . . . . ?
O1_4 Be1 C1_2 C2_2 -170.12(13) . . . . ?
O1_52 Be1 C1_2 C2_2 -56.0(8) . . . . ?
N1_2 C1_2 C2_2 C5_2 -139.97(14) . . . . ?
Be1 C1_2 C2_2 C5_2 94.21(17) . . . . ?
N1_2 C1_2 C2_2 C3_2 -22.32(16) . . . . ?
Be1 C1_2 C2_2 C3_2 -148.13(14) . . . . ?
N1_2 C1_2 C2_2 C6_2 98.51(15) . . . . ?
Be1 C1_2 C2_2 C6_2 -27.30(19) . . . . ?
C5_2 C2_2 C3_2 C4_2 151.02(15) . . . . ?
C6_2 C2_2 C3_2 C4_2 -89.99(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 31.87(17) . . . . ?
C1_3 N1_2 C4_2 C3_2 -133.54(14) . . . . ?
C1_2 N1_2 C4_2 C3_2 13.56(16) . . . . ?
C1_3 N1_2 C4_2 C8_2 -12.28(19) . . . . ?
C1_2 N1_2 C4_2 C8_2 134.82(13) . . . . ?
C1_3 N1_2 C4_2 C7_2 108.06(15) . . . . ?
C1_2 N1_2 C4_2 C7_2 -104.84(14) . . . . ?
C2_2 C3_2 C4_2 N1_2 -27.97(16) . . . . ?
C2_2 C3_2 C4_2 C8_2 -150.85(14) . . . . ?
C2_2 C3_2 C4_2 C7_2 89.60(16) . . . . ?
C4_2 N1_2 C1_3 C2_3 -99.57(16) . . . . ?
C1_2 N1_2 C1_3 C2_3 114.78(14) . . . . ?
C4_2 N1_2 C1_3 C6_3 83.69(17) . . . . ?
C1_2 N1_2 C1_3 C6_3 -61.96(18) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.2(2) . . . . ?
N1_2 C1_3 C2_3 C3_3 -177.04(13) . . . . ?
C6_3 C1_3 C2_3 C7_3 178.18(13) . . . . ?
N1_2 C1_3 C2_3 C7_3 1.3(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.8(2) . . . . ?
C7_3 C2_3 C3_3 C4_3 -176.60(14) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.5(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.4(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 2.0(2) . . . . ?
C4_3 C5_3 C6_3 C10_3 -178.15(14) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.7(2) . . . . ?
N1_2 C1_3 C6_3 C5_3 175.05(13) . . . . ?
C2_3 C1_3 C6_3 C10_3 178.50(13) . . . . ?
N1_2 C1_3 C6_3 C10_3 -4.8(2) . . . . ?
C3_3 C2_3 C7_3 C9_3 53.49(19) . . . . ?
C1_3 C2_3 C7_3 C9_3 -124.87(16) . . . . ?
C3_3 C2_3 C7_3 C8_3 -69.96(19) . . . . ?
C1_3 C2_3 C7_3 C8_3 111.68(17) . . . . ?
C5_3 C6_3 C10_3 C11_3 53.79(18) . . . . ?
C1_3 C6_3 C10_3 C11_3 -126.38(15) . . . . ?
C5_3 C6_3 C10_3 C12_3 -68.16(17) . . . . ?
C1_3 C6_3 C10_3 C12_3 111.67(15) . . . . ?
O1_11 Be1 O1_4 C1_4 148.5(12) . . . . ?
O1_12 Be1 O1_4 C1_4 162.01(14) . . . . ?
O1_13 Be1 O1_4 C1_4 147.0(5) . . . . ?
O1_51 Be1 O1_4 C1_4 -97.7(7) . . . . ?
O1_52 Be1 O1_4 C1_4 -97.0(7) . . . . ?
C1_2 Be1 O1_4 C1_4 24.0(2) . . . . ?
O1_11 Be1 O1_4 C4_4 -52.3(12) . . . . ?
O1_12 Be1 O1_4 C4_4 -38.75(19) . . . . ?
O1_13 Be1 O1_4 C4_4 -53.7(5) . . . . ?
O1_51 Be1 O1_4 C4_4 61.6(7) . . . . ?
O1_52 Be1 O1_4 C4_4 62.2(7) . . . . ?
C1_2 Be1 O1_4 C4_4 -176.77(15) . . . . ?
C4_4 O1_4 C1_4 C2_4 -3.8(2) . . . . ?
Be1 O1_4 C1_4 C2_4 157.30(16) . . . . ?
O1_4 C1_4 C2_4 C3_4 26.5(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -38.7(2) . . . . ?
C1_4 O1_4 C4_4 C3_4 -20.7(2) . . . . ?
Be1 O1_4 C4_4 C3_4 176.39(16) . . . . ?
C2_4 C3_4 C4_4 O1_4 36.7(2) . . . . ?
O1_11 Be1 O1_51 C4_51 158(2) . . . . ?
O1_4 Be1 O1_51 C4_51 57(3) . . . . ?
C1_2 Be1 O1_51 C4_51 -67(3) . . . . ?
O1_11 Be1 O1_51 C1_51 -11(3) . . . . ?
O1_4 Be1 O1_51 C1_51 -112(3) . . . . ?
C1_2 Be1 O1_51 C1_51 124(2) . . . . ?
C4_51 O1_51 C1_51 C2_51 20(3) . . . . ?
Be1 O1_51 C1_51 C2_51 -170(2) . . . . ?
O1_51 C1_51 C2_51 C3_51 -10.9(16) . . . . ?
C1_51 C2_51 C3_51 C4_51 -0.9(9) . . . . ?
C1_51 O1_51 C4_51 C3_51 -20(3) . . . . ?
Be1 O1_51 C4_51 C3_51 169(2) . . . . ?
C2_51 C3_51 C4_51 O1_51 12.2(17) . . . . ?
O1_12 Be1 O1_52 C4_52 163(2) . . . . ?
O1_4 Be1 O1_52 C4_52 60(3) . . . . ?
C1_2 Be1 O1_52 C4_52 -63(3) . . . . ?
O1_12 Be1 O1_52 C1_52 -1(3) . . . . ?
O1_4 Be1 O1_52 C1_52 -104(3) . . . . ?
C1_2 Be1 O1_52 C1_52 133(2) . . . . ?
C4_52 O1_52 C1_52 C2_52 -5(2) . . . . ?
Be1 O1_52 C1_52 C2_52 161(2) . . . . ?
O1_52 C1_52 C2_52 C3_52 7.3(18) . . . . ?
C1_52 C2_52 C3_52 C4_52 -6.6(10) . . . . ?
C1_52 O1_52 C4_52 C3_52 2(2) . . . . ?
Be1 O1_52 C4_52 C3_52 -165(2) . . . . ?
C2_52 C3_52 C4_52 O1_52 3.1(18) . . . . ?
O1_102 Be1_6 O1_61 C1_61 -39(2) . . . . ?
O1_9 Be1_6 O1_61 C1_61 65.7(2) . . . . ?
O1_101 Be1_6 O1_61 C1_61 -39.1(5) . . . . ?
C1_7 Be1_6 O1_61 C1_61 -166.51(19) . . . . ?
C1_8 N1_7 C1_7 C2_7 -146.12(12) . . . . ?
C4_7 N1_7 C1_7 C2_7 4.79(15) . . . . ?
C1_8 N1_7 C1_7 Be1_6 85.13(15) . . . . ?
C4_7 N1_7 C1_7 Be1_6 -123.96(12) . . . . ?
O1_61 Be1_6 C1_7 N1_7 51.35(16) . . . . ?
O1_102 Be1_6 C1_7 N1_7 -73(3) . . . . ?
O1_9 Be1_6 C1_7 N1_7 173.06(11) . . . . ?
O1_101 Be1_6 C1_7 N1_7 -72.7(5) . . . . ?
O1_61 Be1_6 C1_7 C2_7 -69.45(17) . . . . ?
O1_102 Be1_6 C1_7 C2_7 166(3) . . . . ?
O1_9 Be1_6 C1_7 C2_7 52.25(18) . . . . ?
O1_101 Be1_6 C1_7 C2_7 166.5(5) . . . . ?
N1_7 C1_7 C2_7 C6_7 -107.40(13) . . . . ?
Be1_6 C1_7 C2_7 C6_7 15.96(18) . . . . ?
N1_7 C1_7 C2_7 C5_7 131.95(12) . . . . ?
Be1_6 C1_7 C2_7 C5_7 -104.70(15) . . . . ?
N1_7 C1_7 C2_7 C3_7 13.30(14) . . . . ?
Be1_6 C1_7 C2_7 C3_7 136.66(13) . . . . ?
C6_7 C2_7 C3_7 C4_7 95.83(14) . . . . ?
C5_7 C2_7 C3_7 C4_7 -146.11(12) . . . . ?
C1_7 C2_7 C3_7 C4_7 -26.45(15) . . . . ?
C1_8 N1_7 C4_7 C8_7 7.79(18) . . . . ?
C1_7 N1_7 C4_7 C8_7 -141.39(12) . . . . ?
C1_8 N1_7 C4_7 C3_7 128.39(13) . . . . ?
C1_7 N1_7 C4_7 C3_7 -20.79(14) . . . . ?
C1_8 N1_7 C4_7 C7_7 -113.38(14) . . . . ?
C1_7 N1_7 C4_7 C7_7 97.44(13) . . . . ?
C2_7 C3_7 C4_7 N1_7 28.99(14) . . . . ?
C2_7 C3_7 C4_7 C8_7 150.86(12) . . . . ?
C2_7 C3_7 C4_7 C7_7 -88.90(14) . . . . ?
C4_7 N1_7 C1_8 C2_8 98.26(16) . . . . ?
C1_7 N1_7 C1_8 C2_8 -114.17(14) . . . . ?
C4_7 N1_7 C1_8 C6_8 -86.08(17) . . . . ?
C1_7 N1_7 C1_8 C6_8 61.50(17) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.1(2) . . . . ?
N1_7 C1_8 C2_8 C3_8 174.72(13) . . . . ?
C6_8 C1_8 C2_8 C7_8 178.46(13) . . . . ?
N1_7 C1_8 C2_8 C7_8 -5.7(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 -1.3(2) . . . . ?
C7_8 C2_8 C3_8 C4_8 179.13(14) . . . . ?
C2_8 C3_8 C4_8 C5_8 2.1(2) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.5(2) . . . . ?
C4_8 C5_8 C6_8 C1_8 -1.9(2) . . . . ?
C4_8 C5_8 C6_8 C10_8 177.47(13) . . . . ?
C2_8 C1_8 C6_8 C5_8 2.6(2) . . . . ?
N1_7 C1_8 C6_8 C5_8 -173.02(13) . . . . ?
C2_8 C1_8 C6_8 C10_8 -176.65(13) . . . . ?
N1_7 C1_8 C6_8 C10_8 7.7(2) . . . . ?
C3_8 C2_8 C7_8 C8_8 -50.80(18) . . . . ?
C1_8 C2_8 C7_8 C8_8 129.61(15) . . . . ?
C3_8 C2_8 C7_8 C9_8 71.85(17) . . . . ?
C1_8 C2_8 C7_8 C9_8 -107.73(15) . . . . ?
C5_8 C6_8 C10_8 C12_8 -56.00(17) . . . . ?
C1_8 C6_8 C10_8 C12_8 123.31(14) . . . . ?
C5_8 C6_8 C10_8 C11_8 66.63(16) . . . . ?
C1_8 C6_8 C10_8 C11_8 -114.06(15) . . . . ?
O1_61 Be1_6 O1_9 C1_9 -177.35(12) . . . . ?
O1_102 Be1_6 O1_9 C1_9 -66.7(16) . . . . ?
O1_101 Be1_6 O1_9 C1_9 -67.3(3) . . . . ?
C1_7 Be1_6 O1_9 C1_9 54.73(18) . . . . ?
O1_61 Be1_6 O1_9 C4_9 -2.5(2) . . . . ?
O1_102 Be1_6 O1_9 C4_9 108.1(16) . . . . ?
O1_101 Be1_6 O1_9 C4_9 107.6(3) . . . . ?
C1_7 Be1_6 O1_9 C4_9 -130.43(15) . . . . ?
C4_9 O1_9 C1_9 C2_9 17.73(17) . . . . ?
Be1_6 O1_9 C1_9 C2_9 -166.55(13) . . . . ?
O1_9 C1_9 C2_9 C3_9 -34.74(18) . . . . ?
C1_9 C2_9 C3_9 C4_9 38.89(19) . . . . ?
C1_9 O1_9 C4_9 C3_9 6.83(18) . . . . ?
Be1_6 O1_9 C4_9 C3_9 -168.46(14) . . . . ?
C2_9 C3_9 C4_9 O1_9 -28.37(18) . . . . ?
O1_61 Be1_6 O1_101 C4_101 51.5(11) . . . . ?
O1_9 Be1_6 O1_101 C4_101 -56.3(10) . . . . ?
C1_7 Be1_6 O1_101 C4_101 -179.7(8) . . . . ?
O1_61 Be1_6 O1_101 C1_101 -154.9(9) . . . . ?
O1_9 Be1_6 O1_101 C1_101 97.3(9) . . . . ?
C1_7 Be1_6 O1_101 C1_101 -26.1(12) . . . . ?
C4_101 O1_101 C1_101 C2_101 2.6(10) . . . . ?
Be1_6 O1_101 C1_101 C2_101 -154.0(8) . . . . ?
O1_101 C1_101 C2_101 C3_101 -26.0(7) . . . . ?
C1_101 C2_101 C3_101 C4_101 38.8(5) . . . . ?
C1_101 O1_101 C4_101 C3_101 22.3(9) . . . . ?
Be1_6 O1_101 C4_101 C3_101 179.3(8) . . . . ?
C2_101 C3_101 C4_101 O1_101 -37.6(7) . . . . ?
O1_61 Be1_6 O1_102 C4_102 57(5) . . . . ?
O1_9 Be1_6 O1_102 C4_102 -51(5) . . . . ?
C1_7 Be1_6 O1_102 C4_102 -175(3) . . . . ?
O1_61 Be1_6 O1_102 C1_102 -158(5) . . . . ?
O1_9 Be1_6 O1_102 C1_102 94(5) . . . . ?
C1_7 Be1_6 O1_102 C1_102 -30(6) . . . . ?
C4_102 O1_102 C1_102 C2_102 -40(5) . . . . ?
Be1_6 O1_102 C1_102 C2_102 173(5) . . . . ?
O1_102 C1_102 C2_102 C3_102 30(3) . . . . ?
C1_102 C2_102 C3_102 C4_102 -12(3) . . . . ?
C1_102 O1_102 C4_102 C3_102 32(4) . . . . ?
Be1_6 O1_102 C4_102 C3_102 -176(4) . . . . ?
C2_102 C3_102 C4_102 O1_102 -12(4) . . . . ?
O1_151 Be1_110 O1_111 C1_111 -38.4(13) . . . . ?
O1_141 Be1_110 O1_111 C1_111 67.9(8) . . . . ?
C1_120 Be1_110 O1_111 C1_111 -165.7(8) . . . . ?
O1_142 Be1_110 O1_112 C1_112 -19(5) . . . . ?
O1_152 Be1_110 O1_112 C1_112 -116(5) . . . . ?
C1_120 Be1_110 O1_112 C1_112 120(4) . . . . ?
O1_112 Be1_110 C1_120 N1_120 40.5(7) . . . . ?
O1_142 Be1_110 C1_120 N1_120 174.5(13) . . . . ?
O1_111 Be1_110 C1_120 N1_120 50.97(18) . . . . ?
O1_151 Be1_110 C1_120 N1_120 -72.3(13) . . . . ?
O1_152 Be1_110 C1_120 N1_120 -74.3(8) . . . . ?
O1_141 Be1_110 C1_120 N1_120 170.1(2) . . . . ?
O1_112 Be1_110 C1_120 C2_120 -79.6(7) . . . . ?
O1_142 Be1_110 C1_120 C2_120 54.3(14) . . . . ?
O1_111 Be1_110 C1_120 C2_120 -69.17(19) . . . . ?
O1_151 Be1_110 C1_120 C2_120 167.6(13) . . . . ?
O1_152 Be1_110 C1_120 C2_120 165.5(8) . . . . ?
O1_141 Be1_110 C1_120 C2_120 50.0(3) . . . . ?
C2_120 C1_120 N1_120 C1_130 -147.50(12) . . . . ?
Be1_110 C1_120 N1_120 C1_130 84.42(15) . . . . ?
C2_120 C1_120 N1_120 C4_120 3.68(15) . . . . ?
Be1_110 C1_120 N1_120 C4_120 -124.40(13) . . . . ?
N1_120 C1_120 C2_120 C6_120 133.41(13) . . . . ?
Be1_110 C1_120 C2_120 C6_120 -103.82(15) . . . . ?
N1_120 C1_120 C2_120 C5_120 -106.01(13) . . . . ?
Be1_110 C1_120 C2_120 C5_120 16.77(18) . . . . ?
N1_120 C1_120 C2_120 C3_120 14.61(14) . . . . ?
Be1_110 C1_120 C2_120 C3_120 137.38(13) . . . . ?
C6_120 C2_120 C3_120 C4_120 -146.88(13) . . . . ?
C5_120 C2_120 C3_120 C4_120 95.01(14) . . . . ?
C1_120 C2_120 C3_120 C4_120 -27.59(15) . . . . ?
C1_130 N1_120 C4_120 C8_120 8.67(19) . . . . ?
C1_120 N1_120 C4_120 C8_120 -140.57(13) . . . . ?
C1_130 N1_120 C4_120 C3_120 128.86(14) . . . . ?
C1_120 N1_120 C4_120 C3_120 -20.38(15) . . . . ?
C1_130 N1_120 C4_120 C7_120 -112.32(15) . . . . ?
C1_120 N1_120 C4_120 C7_120 98.44(13) . . . . ?
C2_120 C3_120 C4_120 N1_120 29.39(15) . . . . ?
C2_120 C3_120 C4_120 C8_120 150.99(12) . . . . ?
C2_120 C3_120 C4_120 C7_120 -89.12(14) . . . . ?
C4_120 N1_120 C1_130 C6_130 98.02(16) . . . . ?
C1_120 N1_120 C1_130 C6_130 -114.22(14) . . . . ?
C4_120 N1_120 C1_130 C2_130 -86.12(17) . . . . ?
C1_120 N1_120 C1_130 C2_130 61.64(18) . . . . ?
C6_130 C1_130 C2_130 C3_130 2.8(2) . . . . ?
N1_120 C1_130 C2_130 C3_130 -173.04(13) . . . . ?
C6_130 C1_130 C2_130 C7_130 -177.57(13) . . . . ?
N1_120 C1_130 C2_130 C7_130 6.6(2) . . . . ?
C1_130 C2_130 C3_130 C4_130 -1.6(2) . . . . ?
C7_130 C2_130 C3_130 C4_130 178.73(14) . . . . ?
C2_130 C3_130 C4_130 C5_130 -0.9(2) . . . . ?
C3_130 C4_130 C5_130 C6_130 2.3(2) . . . . ?
C4_130 C5_130 C6_130 C1_130 -1.1(2) . . . . ?
C4_130 C5_130 C6_130 C10_130 179.55(15) . . . . ?
C2_130 C1_130 C6_130 C5_130 -1.5(2) . . . . ?
N1_120 C1_130 C6_130 C5_130 174.52(13) . . . . ?
C2_130 C1_130 C6_130 C10_130 177.83(13) . . . . ?
N1_120 C1_130 C6_130 C10_130 -6.1(2) . . . . ?
C3_130 C2_130 C7_130 C8_130 65.39(17) . . . . ?
C1_130 C2_130 C7_130 C8_130 -114.22(15) . . . . ?
C3_130 C2_130 C7_130 C9_130 -56.71(18) . . . . ?
C1_130 C2_130 C7_130 C9_130 123.68(15) . . . . ?
C5_130 C6_130 C10_130 C11_130 -52.2(2) . . . . ?
C1_130 C6_130 C10_130 C11_130 128.44(16) . . . . ?
C5_130 C6_130 C10_130 C12_130 70.16(18) . . . . ?
C1_130 C6_130 C10_130 C12_130 -109.19(16) . . . . ?
O1_111 Be1_110 O1_141 C4_141 -176.1(5) . . . . ?
O1_151 Be1_110 O1_141 C4_141 -65.4(9) . . . . ?
C1_120 Be1_110 O1_141 C4_141 59.4(6) . . . . ?
O1_111 Be1_110 O1_141 C1_141 -0.8(6) . . . . ?
O1_151 Be1_110 O1_141 C1_141 109.9(9) . . . . ?
C1_120 Be1_110 O1_141 C1_141 -125.3(5) . . . . ?
C4_141 O1_141 C1_141 C2_141 -15.5(5) . . . . ?
Be1_110 O1_141 C1_141 C2_141 168.7(5) . . . . ?
O1_141 C1_141 C2_141 C3_141 32.9(4) . . . . ?
C1_141 C2_141 C3_141 C4_141 -37.7(3) . . . . ?
C1_141 O1_141 C4_141 C3_141 -8.2(6) . . . . ?
Be1_110 O1_141 C4_141 C3_141 167.8(5) . . . . ?
C2_141 C3_141 C4_141 O1_141 28.3(5) . . . . ?
O1_112 Be1_110 O1_142 C1_142 11(3) . . . . ?
O1_152 Be1_110 O1_142 C1_142 109(3) . . . . ?
C1_120 Be1_110 O1_142 C1_142 -130(3) . . . . ?
O1_112 Be1_110 O1_142 C4_142 -164(3) . . . . ?
O1_152 Be1_110 O1_142 C4_142 -66(3) . . . . ?
C1_120 Be1_110 O1_142 C4_142 55(3) . . . . ?
C4_142 O1_142 C1_142 C2_142 4(3) . . . . ?
Be1_110 O1_142 C1_142 C2_142 -172(3) . . . . ?
O1_142 C1_142 C2_142 C3_142 -33(2) . . . . ?
C1_142 C2_142 C3_142 C4_142 47.8(17) . . . . ?
C1_142 O1_142 C4_142 C3_142 26(3) . . . . ?
Be1_110 O1_142 C4_142 C3_142 -158(3) . . . . ?
C2_142 C3_142 C4_142 O1_142 -46(2) . . . . ?
O1_111 Be1_110 O1_151 C4_151 -156(3) . . . . ?
O1_141 Be1_110 O1_151 C4_151 96(3) . . . . ?
C1_120 Be1_110 O1_151 C4_151 -29(3) . . . . ?
O1_111 Be1_110 O1_151 C1_151 56(2) . . . . ?
O1_141 Be1_110 O1_151 C1_151 -52(2) . . . . ?
C1_120 Be1_110 O1_151 C1_151 -177.7(15) . . . . ?
C4_151 O1_151 C1_151 C2_151 33(2) . . . . ?
Be1_110 O1_151 C1_151 C2_151 -172.0(18) . . . . ?
O1_151 C1_151 C2_151 C3_151 -15.0(16) . . . . ?
C1_151 C2_151 C3_151 C4_151 -7.2(13) . . . . ?
C1_151 O1_151 C4_151 C3_151 -38(2) . . . . ?
Be1_110 O1_151 C4_151 C3_151 171(2) . . . . ?
C2_151 C3_151 C4_151 O1_151 26.9(18) . . . . ?
O1_112 Be1_110 O1_152 C4_152 -152.1(16) . . . . ?
O1_142 Be1_110 O1_152 C4_152 102.3(18) . . . . ?
C1_120 Be1_110 O1_152 C4_152 -22.5(19) . . . . ?
O1_112 Be1_110 O1_152 C1_152 49.2(15) . . . . ?
O1_142 Be1_110 O1_152 C1_152 -56.4(17) . . . . ?
C1_120 Be1_110 O1_152 C1_152 178.8(11) . . . . ?
C4_152 O1_152 C1_152 C2_152 23.7(15) . . . . ?
Be1_110 O1_152 C1_152 C2_152 -174.5(12) . . . . ?
O1_152 C1_152 C2_152 C3_152 -38.0(10) . . . . ?
C1_152 C2_152 C3_152 C4_152 38.1(7) . . . . ?
C1_152 O1_152 C4_152 C3_152 0.8(15) . . . . ?
Be1_110 O1_152 C4_152 C3_152 -160.3(13) . . . . ?
C2_152 C3_152 C4_152 O1_152 -24.6(11) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.043



_chemical_name_systematic        '[(THF)2(CAACH)Be(OCP)], 3'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_CoCz089_CoCz_twin1_hklf5_sq
_database_code_depnum_ccdc_archive 'CCDC 2379139'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_CoCz089_CoCz_twin1_hklf5_sq 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.48 Report
RESPONSE: The crystals were extremely weakly diffracting,
systematically twinned, and decomposed during data acquisition.
This dataset was the best among numerous attempts and
is required to confirm the tetrameric nature of complex 8 
and the existence of Be-C-N/Be-N-C isomerism.
The structure cannot be discussed further and
simply provides proof of connectivity. 
;
_vrf_RINTA01_CoCz089_CoCz_twin1_hklf5_sq 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: see above
;

_vrf_PLAT026_CoCz089_CoCz_twin1_hklf5_sq 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        35% Check 
RESPONSE: see above
;
_vrf_PLAT029_CoCz089_CoCz_twin1_hklf5_sq 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: see above
;
_vrf_PLAT082_CoCz089_CoCz_twin1_hklf5_sq 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: see above
;
_vrf_PLAT340_CoCz089_CoCz_twin1_hklf5_sq 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01232 Ang.  
RESPONSE: see above
;

_audit_creation_method           'CIF-fill 1.5g (K.Radacki, 2005-23)'
_audit_creation_date             2024-10-10
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C100 H160 Be4 N8 O4, 2 (C5 H12) [squeezed]'
_chemical_formula_sum            'C110 H184 BE4 N8 O4'
_chemical_formula_weight         1718.78
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_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+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'


_cell_length_a                   35.978(6)
_cell_length_b                   25.4382(16)
_cell_length_c                   36.315(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.089(10)
_cell_angle_gamma                90
_cell_volume                     33214(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1461
_cell_measurement_theta_min      3.1900
_cell_measurement_theta_max      61.7870

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_F_000             11376
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.0376
1 0 2 0.0212
-1 0 -2 0.0931
2 1 -1 0.0302
1 1 -1 0.0248
-1 -1 2 0.0136
1 1 -2 0.0360
0 1 -2 0.0435
0 -1 2 0.0158
1 1 -1 0.0174
-1 -2 2 0.0166
1 2 -2 0.0176
2 2 0 0.0186
0 -1 1 0.0174
0 -2 1 0.0212
1 2 1 0.0152
0 2 0 0.0101
-1 2 0 0.0092
1 -2 0 0.0284
-2 0 0 0.0887
0 0 1 0.0076

_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.986
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -90.00 -24.00   0.50   41.00    --  -69.71 114.00  -0.00  132
  2  ω   -121.00 -58.00   0.50   41.00    --  -69.71 -21.00 101.00  126
  3  ω    -92.00 -31.00   0.50   41.00    --  -76.30 111.00  93.00  122
  4  ω     70.00 134.00   0.50   41.00    --   82.35  21.00 -91.00  128
  5  ω     37.00  97.00   0.50   41.00    --   82.35-114.00 -90.00  120
  6  ω   -106.00 -71.00   0.50   41.00    --  -58.00 -51.00 -83.10   70
  7  ω     47.00 110.00   0.50   41.00    --   58.60  21.00 -91.00  126
  8  ω     16.00  66.00   0.50   41.00    --   58.60 -95.00 -30.00  100
  9  ω   -129.00 -92.00   0.50   41.00    --  -79.50 -45.00  82.37   74
 10  ω   -125.00 -91.00   0.50   41.00    --  -79.50 -60.00  55.20   68
 11  ω   -128.00 -93.00   0.50   41.00    --  -79.50 -51.00 144.07   70
 12  ω   -121.00 -92.00   0.50   41.00    --  -79.50 -53.00  -1.32   58
 13  ω     64.00  90.00   0.50   41.00    --   82.35 -95.00  30.00   52
 14  ω     40.00  88.00   0.50   41.00    --   82.35 -95.00   0.00   96
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0282006000
_diffrn_orient_matrix_UB_12      -0.0418552000
_diffrn_orient_matrix_UB_13      -0.0117215000
_diffrn_orient_matrix_UB_21      0.0218883000
_diffrn_orient_matrix_UB_22      0.0425699000
_diffrn_orient_matrix_UB_23      -0.0202629000
_diffrn_orient_matrix_UB_31      0.0237222000
_diffrn_orient_matrix_UB_32      0.0104875000
_diffrn_orient_matrix_UB_33      0.0354376000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            65532
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_av_R_equivalents  0.1811
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.200
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_full        65.086
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             65532
_reflns_number_gt                22716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Structure factors included contributions from the .fab file. 
 _reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
 measured divided by the number that would be possible theoretically, 
 ignoring centric projections and systematic absences. Completness statistics 
 refer to single and composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.67a 64-bit (release 29-08-2022))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_twin_special_details            
;
 Component 2 rotated by 1.6854°
 around [0.07 0.58 0.81] (reciprocal) or [0.07 0.82 0.57] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7780 60476 29716 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2220 60832 29716 nmt 0.9997 -0.0289 0.0214 0.0145 1.0000 -0.0007 -0.0211
0.0038 0.9989

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;
The data was refined as a 2-component twin and the BASF parameter to 20%.
Due to very weak diffraction at higher angles the data was cut at 0.85 Angstrom.
Two outlying reflections were omitted (-2 -1 -1 and -6 -1 7). 
Due to very weak diffraction at high angles and rapid crystal decomposition 
data completeness could not be reached (95%), but provides unambiguous proof 
of connectivity of the tetrameric nature of the complex and its CN/NC isomerism. 
The unit cell contains 1.5 formula units of the tetramer 8, the second half being generated by C2 rotation.
The unit cell contains several highly disordered and partially occupied pentane molecules,
which have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON. 970 electrons were thus masked,
which corresponds to ca. 23 pentane molecules, i.e. ca. 3 per asymmetric unit 
(two full molecules and two half molecules positioned on the C2 axes),
or 2 pentane molecules per tetramer molecule.
The 1.5 (BeCN)4 cores present CN/NC isomerism in all 6 positions (RESI CN), modelled with 6 free variables
refined to a 58:42, 56:44, 51:49, 62:38, 49:51 and 58:42 ratio, respectively, 
the C-N distance being restrained with SAME and the ADPs of the (BeCN)4 cores with SIMU 0.005.
Furthermore, one CAAC ligand in each tetramer was modelled as twofold rotationally disordered (RESI DIS), 
with 2 free variables refined to an 86:14 and 67:33 ratio, respectively. 
The benzene rings of the Dip substituents in these disorders were idealized with AFIX 66,
1,2- and 1,3-distances in the residues restrained to similarity with SAME and ADPs with SIMU 0.005 and 0.01, respectively.
Finally 5 of the 6 adducted THF molecules were modelled as twofold disordered and one as threefold disordered. 
The corresponding ratios were first refined with 13 free variables, 
later replaced by corresponding fixed ratios to limit the number of variables and speed up refinement.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         65532
_refine_ls_number_parameters     2322
_refine_ls_number_restraints     3492
_refine_ls_R_factor_all          0.2933
_refine_ls_R_factor_gt           0.1550
_refine_ls_wR_factor_ref         0.4805
_refine_ls_wR_factor_gt          0.4058
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_restrained_S_all      1.296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.088
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Be1_1 Be 0.6037(2) 0.1433(5) 0.2415(3) 0.059(2) Uani 1 1 d . U . . .
Be2_1 Be 0.4963(3) 0.1076(5) 0.3068(3) 0.060(2) Uani 1 1 d . U . . .
Be3_1 Be 0.5663(3) 0.1371(5) 0.4165(3) 0.066(2) Uani 1 1 d . U . . .
Be4_1 Be 0.6740(3) 0.1095(5) 0.3501(3) 0.0640(18) Uani 1 1 d . U . . .
C1_111 C 0.5607(11) 0.1270(18) 0.2611(16) 0.058(3) Uani 0.56(6) 1 d D U P A 1
N1_111 N 0.5335(9) 0.124(2) 0.2765(11) 0.059(3) Uani 0.56(6) 1 d D U P A 1
C1_112 C 0.5356(14) 0.121(3) 0.2789(18) 0.058(3) Uani 0.44(6) 1 d D U P A 2
N1_112 N 0.5596(11) 0.1341(16) 0.2613(16) 0.059(3) Uani 0.44(6) 1 d D U P A 2
C1_121 C 0.5185(14) 0.120(3) 0.3523(13) 0.061(3) Uani 0.56(5) 1 d D U P A 1
N1_121 N 0.5344(12) 0.1266(19) 0.3798(9) 0.062(3) Uani 0.56(5) 1 d D U P A 1
C1_122 C 0.5337(19) 0.123(3) 0.3755(16) 0.062(3) Uani 0.44(5) 1 d D U P A 2
N1_122 N 0.5160(14) 0.117(3) 0.3493(14) 0.060(3) Uani 0.44(5) 1 d D U P A 2
C1_131 C 0.6118(13) 0.128(4) 0.395(2) 0.063(3) Uani 0.51(5) 1 d D U P A 1
N1_131 N 0.6382(8) 0.122(2) 0.3792(14) 0.063(3) Uani 0.51(5) 1 d D U P A 1
C1_132 C 0.6336(12) 0.121(3) 0.3798(19) 0.063(3) Uani 0.49(5) 1 d D U P A 2
N1_132 N 0.6081(11) 0.129(3) 0.3962(17) 0.062(3) Uani 0.49(5) 1 d D U P A 2
C1_141 C 0.6516(11) 0.122(2) 0.3047(11) 0.059(3) Uani 0.62(5) 1 d D U P A 1
N1_141 N 0.6349(9) 0.1287(12) 0.2774(7) 0.058(3) Uani 0.62(5) 1 d D U P A 1
C1_142 C 0.6369(18) 0.134(3) 0.2820(16) 0.058(3) Uani 0.38(5) 1 d D U P A 2
N1_142 N 0.6550(14) 0.124(3) 0.3077(15) 0.058(3) Uani 0.38(5) 1 d D U P A 2
Be1_2 Be 0.3372(3) 0.3880(5) 0.4804(3) 0.067(2) Uani 1 1 d . U . . .
Be2_2 Be 0.2731(3) 0.3544(5) 0.5885(3) 0.064(2) Uani 1 1 d . U . . .
C1_211 C 0.3157(15) 0.377(4) 0.5238(19) 0.064(3) Uani 0.49(6) 1 d D U P B 1
N1_211 N 0.3009(14) 0.369(3) 0.5506(17) 0.063(3) Uani 0.49(6) 1 d D U P B 1
C1_212 C 0.3037(17) 0.371(4) 0.5508(19) 0.063(3) Uani 0.51(6) 1 d D U P B 2
N1_212 N 0.3192(11) 0.378(3) 0.5245(15) 0.064(3) Uani 0.51(6) 1 d D U P B 2
C1_221 C 0.2265(11) 0.367(2) 0.5667(16) 0.059(3) Uani 0.58(5) 1 d D U P B 1
N1_221 N 0.2000(9) 0.3729(14) 0.5492(10) 0.060(3) Uani 0.58(5) 1 d D U P B 1
C1_222 C 0.2044(14) 0.379(3) 0.5526(19) 0.059(3) Uani 0.42(5) 1 d D U P B 2
N1_222 N 0.2311(12) 0.368(3) 0.5682(18) 0.060(3) Uani 0.42(5) 1 d D U P B 2
N1_3 N 0.57940(15) 0.2191(3) 0.19214(18) 0.0606(18) Uani 1 1 d . . . . .
C1_3 C 0.60922(18) 0.2055(3) 0.2199(2) 0.063(2) Uani 1 1 d . . . . .
H1_3 H 0.632695 0.203133 0.206028 0.075 Uiso 1 1 calc R U . . .
C2_3 C 0.6137(2) 0.2542(4) 0.2452(2) 0.067(2) Uani 1 1 d . . . . .
C3_3 C 0.5971(2) 0.2990(3) 0.2207(2) 0.067(2) Uani 1 1 d . . . . .
H3A_3 H 0.586226 0.326637 0.236214 0.080 Uiso 1 1 calc R U . . .
H3B_3 H 0.616656 0.315045 0.205909 0.080 Uiso 1 1 calc R U . . .
C4_3 C 0.5668(2) 0.2742(4) 0.1954(2) 0.067(2) Uani 1 1 d . . . . .
C5_3 C 0.6546(2) 0.2636(4) 0.2542(2) 0.077(3) Uani 1 1 d . . . . .
H5A_3 H 0.657481 0.295538 0.269105 0.116 Uiso 1 1 calc R U . . .
H5B_3 H 0.667841 0.267830 0.231268 0.116 Uiso 1 1 calc R U . . .
H5C_3 H 0.664900 0.233538 0.267992 0.116 Uiso 1 1 calc R U . . .
C6_3 C 0.5935(2) 0.2502(4) 0.2815(2) 0.074(2) Uani 1 1 d . . . . .
H6A_3 H 0.593649 0.284692 0.293585 0.110 Uiso 1 1 calc R U . . .
H6B_3 H 0.606248 0.224574 0.297641 0.110 Uiso 1 1 calc R U . . .
H6C_3 H 0.567787 0.238977 0.276499 0.110 Uiso 1 1 calc R U . . .
C7_3 C 0.5622(2) 0.3032(3) 0.1588(2) 0.076(3) Uani 1 1 d . . . . .
H7A_3 H 0.556985 0.340340 0.163441 0.115 Uiso 1 1 calc R U . . .
H7B_3 H 0.541496 0.287702 0.144247 0.115 Uiso 1 1 calc R U . . .
H7C_3 H 0.585133 0.300072 0.145230 0.115 Uiso 1 1 calc R U . . .
C8_3 C 0.5288(2) 0.2788(4) 0.2145(2) 0.084(3) Uani 1 1 d . . . . .
H8A_3 H 0.524605 0.315511 0.221531 0.126 Uiso 1 1 calc R U . . .
H8B_3 H 0.529191 0.256649 0.236573 0.126 Uiso 1 1 calc R U . . .
H8C_3 H 0.508703 0.267298 0.197429 0.126 Uiso 1 1 calc R U . . .
C9_3 C 0.5794(2) 0.1920(4) 0.1577(2) 0.065(2) Uani 1 1 d . . . . .
C10_3 C 0.6089(2) 0.1962(4) 0.1337(2) 0.074(3) Uani 1 1 d . . . . .
C11_3 C 0.6080(2) 0.1635(4) 0.1021(2) 0.078(3) Uani 1 1 d . . . . .
H11_3 H 0.628574 0.163574 0.086510 0.094 Uiso 1 1 calc R U . . .
C12_3 C 0.5776(3) 0.1309(4) 0.0934(3) 0.092(3) Uani 1 1 d . . . . .
H12_3 H 0.577347 0.109541 0.071883 0.111 Uiso 1 1 calc R U . . .
C13_3 C 0.5488(3) 0.1302(4) 0.1157(3) 0.078(3) Uani 1 1 d . . . . .
H13_3 H 0.527689 0.109311 0.109125 0.093 Uiso 1 1 calc R U . . .
C14_3 C 0.5487(2) 0.1589(4) 0.1479(2) 0.068(2) Uani 1 1 d . . . . .
C15_3 C 0.6410(2) 0.2335(4) 0.1383(2) 0.074(3) Uani 1 1 d . . . . .
H15_3 H 0.635910 0.256874 0.159672 0.088 Uiso 1 1 calc R U . . .
C16_3 C 0.6444(3) 0.2692(4) 0.1036(3) 0.098(3) Uani 1 1 d . . . . .
H16A_3 H 0.662570 0.297150 0.108982 0.146 Uiso 1 1 calc R U . . .
H16B_3 H 0.620195 0.284833 0.097090 0.146 Uiso 1 1 calc R U . . .
H16C_3 H 0.652762 0.247965 0.082924 0.146 Uiso 1 1 calc R U . . .
C17_3 C 0.6783(2) 0.2070(5) 0.1461(3) 0.105(4) Uani 1 1 d . . . . .
H17A_3 H 0.696366 0.233147 0.155368 0.158 Uiso 1 1 calc R U . . .
H17B_3 H 0.687150 0.191376 0.123371 0.158 Uiso 1 1 calc R U . . .
H17C_3 H 0.675540 0.179429 0.164663 0.158 Uiso 1 1 calc R U . . .
C18_3 C 0.5155(2) 0.1541(4) 0.1727(2) 0.074(3) Uani 1 1 d . . . . .
H18_3 H 0.521892 0.172529 0.196428 0.089 Uiso 1 1 calc R U . . .
C19_3 C 0.4820(2) 0.1828(4) 0.1539(2) 0.093(3) Uani 1 1 d . . . . .
H19A_3 H 0.461048 0.182635 0.170360 0.140 Uiso 1 1 calc R U . . .
H19B_3 H 0.474846 0.164834 0.130860 0.140 Uiso 1 1 calc R U . . .
H19C_3 H 0.488970 0.219222 0.148545 0.140 Uiso 1 1 calc R U . . .
C20_3 C 0.5062(2) 0.0967(4) 0.1815(3) 0.087(3) Uani 1 1 d . . . . .
H20A_3 H 0.488102 0.095582 0.201049 0.131 Uiso 1 1 calc R U . . .
H20B_3 H 0.528881 0.078186 0.189741 0.131 Uiso 1 1 calc R U . . .
H20C_3 H 0.495548 0.079545 0.159349 0.131 Uiso 1 1 calc R U . . .
N1_4 N 0.44559(16) 0.0330(3) 0.32518(18) 0.0648(18) Uani 1 1 d . . . . .
C1_4 C 0.47427(19) 0.0475(3) 0.2975(2) 0.068(2) Uani 1 1 d . . . . .
H1_4 H 0.460482 0.051716 0.273227 0.081 Uiso 1 1 calc R U . . .
C2_4 C 0.4986(2) -0.0039(4) 0.2942(3) 0.072(2) Uani 1 1 d . . . . .
C3_4 C 0.4750(2) -0.0467(3) 0.3114(3) 0.076(3) Uani 1 1 d . . . . .
H3A_4 H 0.491250 -0.073284 0.323683 0.091 Uiso 1 1 calc R U . . .
H3B_4 H 0.459634 -0.064582 0.291939 0.091 Uiso 1 1 calc R U . . .
C4_4 C 0.4498(2) -0.0214(4) 0.3395(3) 0.074(3) Uani 1 1 d . . . . .
C5_4 C 0.5364(2) 0.0002(4) 0.3151(3) 0.080(3) Uani 1 1 d . . . . .
H5A_4 H 0.549212 -0.033743 0.314184 0.121 Uiso 1 1 calc R U . . .
H5B_4 H 0.532452 0.009588 0.340879 0.121 Uiso 1 1 calc R U . . .
H5C_4 H 0.551517 0.027252 0.303718 0.121 Uiso 1 1 calc R U . . .
C6_4 C 0.5052(2) -0.0154(4) 0.2545(3) 0.092(3) Uani 1 1 d . . . . .
H6A_4 H 0.520838 -0.046815 0.252681 0.138 Uiso 1 1 calc R U . . .
H6B_4 H 0.517848 0.014578 0.243419 0.138 Uiso 1 1 calc R U . . .
H6C_4 H 0.481369 -0.021451 0.241289 0.138 Uiso 1 1 calc R U . . .
C7_4 C 0.4694(2) -0.0220(4) 0.3776(2) 0.090(3) Uani 1 1 d . . . . .
H7A_4 H 0.474681 -0.058349 0.384901 0.136 Uiso 1 1 calc R U . . .
H7B_4 H 0.453291 -0.005622 0.395503 0.136 Uiso 1 1 calc R U . . .
H7C_4 H 0.492746 -0.002270 0.376666 0.136 Uiso 1 1 calc R U . . .
C8_4 C 0.4124(2) -0.0494(4) 0.3427(3) 0.086(3) Uani 1 1 d . . . . .
H8A_4 H 0.416354 -0.083608 0.354525 0.129 Uiso 1 1 calc R U . . .
H8B_4 H 0.400992 -0.054423 0.318016 0.129 Uiso 1 1 calc R U . . .
H8C_4 H 0.395977 -0.027928 0.357495 0.129 Uiso 1 1 calc R U . . .
C9_4 C 0.4111(2) 0.0591(4) 0.3202(2) 0.067(2) Uani 1 1 d . . . . .
C10_4 C 0.38668(19) 0.0518(4) 0.2893(3) 0.076(3) Uani 1 1 d . . . . .
C11_4 C 0.3545(2) 0.0819(5) 0.2854(3) 0.089(3) Uani 1 1 d . . . . .
H11_4 H 0.338990 0.078434 0.263874 0.107 Uiso 1 1 calc R U . . .
C12_4 C 0.3451(2) 0.1165(5) 0.3124(3) 0.100(4) Uani 1 1 d . . . . .
H12_4 H 0.322649 0.135976 0.309487 0.120 Uiso 1 1 calc R U . . .
C13_4 C 0.3678(2) 0.1239(4) 0.3443(3) 0.092(3) Uani 1 1 d . . . . .
H13_4 H 0.361038 0.148368 0.362609 0.110 Uiso 1 1 calc R U . . .
C14_4 C 0.40079(19) 0.0943(4) 0.3485(3) 0.072(3) Uani 1 1 d . . . . .
C15_4 C 0.3937(2) 0.0124(4) 0.2585(3) 0.087(3) Uani 1 1 d . . . . .
H15_4 H 0.416635 -0.008109 0.265454 0.104 Uiso 1 1 calc R U . . .
C16_4 C 0.3604(2) -0.0270(4) 0.2542(3) 0.111(4) Uani 1 1 d . . . . .
H16A_4 H 0.367058 -0.055674 0.237673 0.166 Uiso 1 1 calc R U . . .
H16B_4 H 0.338487 -0.008591 0.243996 0.166 Uiso 1 1 calc R U . . .
H16C_4 H 0.354882 -0.041524 0.278445 0.166 Uiso 1 1 calc R U . . .
C17_4 C 0.4000(2) 0.0397(4) 0.2216(3) 0.097(3) Uani 1 1 d . . . . .
H17A_4 H 0.402314 0.013118 0.202261 0.145 Uiso 1 1 calc R U . . .
H17B_4 H 0.422870 0.060585 0.223552 0.145 Uiso 1 1 calc R U . . .
H17C_4 H 0.378878 0.062720 0.215427 0.145 Uiso 1 1 calc R U . . .
C18_4 C 0.4237(2) 0.1015(4) 0.3841(2) 0.075(3) Uani 1 1 d . . . . .
H18_4 H 0.448186 0.083578 0.381038 0.090 Uiso 1 1 calc R U . . .
C19_4 C 0.4050(2) 0.0758(5) 0.4167(3) 0.097(3) Uani 1 1 d . . . . .
H19A_4 H 0.422296 0.075593 0.438152 0.145 Uiso 1 1 calc R U . . .
H19B_4 H 0.397983 0.039671 0.410266 0.145 Uiso 1 1 calc R U . . .
H19C_4 H 0.382681 0.095855 0.422502 0.145 Uiso 1 1 calc R U . . .
C20_4 C 0.4316(3) 0.1599(4) 0.3917(3) 0.097(3) Uani 1 1 d . . . . .
H20A_4 H 0.445109 0.163573 0.415446 0.146 Uiso 1 1 calc R U . . .
H20B_4 H 0.407976 0.179069 0.392367 0.146 Uiso 1 1 calc R U . . .
H20C_4 H 0.446591 0.174293 0.372101 0.146 Uiso 1 1 calc R U . . .
N1_5 N 0.58945(16) 0.2097(3) 0.46936(18) 0.0674(19) Uani 1 1 d . . . . .
C1_5 C 0.5591(2) 0.1958(4) 0.4412(2) 0.069(2) Uani 1 1 d . . . . .
H1_5 H 0.536141 0.190029 0.455303 0.083 Uiso 1 1 calc R U . . .
C2_5 C 0.5525(2) 0.2480(4) 0.4189(2) 0.070(2) Uani 1 1 d . . . . .
C3_5 C 0.5684(2) 0.2912(4) 0.4450(2) 0.073(2) Uani 1 1 d . . . . .
H3A_5 H 0.577761 0.321028 0.430456 0.088 Uiso 1 1 calc R U . . .
H3B_5 H 0.548742 0.304398 0.460979 0.088 Uiso 1 1 calc R U . . .
C4_5 C 0.6001(2) 0.2667(4) 0.4684(2) 0.070(2) Uani 1 1 d . . . . .
C5_5 C 0.5113(2) 0.2570(4) 0.4110(2) 0.084(3) Uani 1 1 d . . . . .
H5A_5 H 0.507709 0.290624 0.398147 0.126 Uiso 1 1 calc R U . . .
H5B_5 H 0.498287 0.257801 0.434225 0.126 Uiso 1 1 calc R U . . .
H5C_5 H 0.501264 0.228475 0.395457 0.126 Uiso 1 1 calc R U . . .
C6_5 C 0.5721(2) 0.2488(4) 0.3820(2) 0.078(3) Uani 1 1 d . . . . .
H6A_5 H 0.569876 0.283969 0.371034 0.117 Uiso 1 1 calc R U . . .
H6B_5 H 0.560489 0.222975 0.365201 0.117 Uiso 1 1 calc R U . . .
H6C_5 H 0.598470 0.240148 0.386148 0.117 Uiso 1 1 calc R U . . .
C7_5 C 0.6035(3) 0.2916(4) 0.5068(2) 0.090(3) Uani 1 1 d . . . . .
H7A_5 H 0.610029 0.328849 0.504485 0.134 Uiso 1 1 calc R U . . .
H7B_5 H 0.622997 0.273505 0.521512 0.134 Uiso 1 1 calc R U . . .
H7C_5 H 0.579767 0.288415 0.518951 0.134 Uiso 1 1 calc R U . . .
C8_5 C 0.6380(2) 0.2752(4) 0.4504(3) 0.091(3) Uani 1 1 d . . . . .
H8A_5 H 0.640948 0.312449 0.444300 0.136 Uiso 1 1 calc R U . . .
H8B_5 H 0.638917 0.254148 0.427792 0.136 Uiso 1 1 calc R U . . .
H8C_5 H 0.658185 0.264296 0.467572 0.136 Uiso 1 1 calc R U . . .
C9_5 C 0.5905(2) 0.1787(4) 0.5026(2) 0.068(2) Uani 1 1 d . . . . .
C10_5 C 0.5616(2) 0.1783(4) 0.5264(2) 0.074(3) Uani 1 1 d . . . . .
C11_5 C 0.5629(2) 0.1418(4) 0.5561(3) 0.086(3) Uani 1 1 d . . . . .
H11_5 H 0.542754 0.140131 0.572242 0.104 Uiso 1 1 calc R U . . .
C12_5 C 0.5930(3) 0.1089(5) 0.5619(3) 0.095(3) Uani 1 1 d . . . . .
H12_5 H 0.593165 0.084123 0.581475 0.114 Uiso 1 1 calc R U . . .
C13_5 C 0.6218(3) 0.1119(4) 0.5398(3) 0.089(3) Uani 1 1 d . . . . .
H13_5 H 0.642880 0.090113 0.544804 0.107 Uiso 1 1 calc R U . . .
C14_5 C 0.6221(2) 0.1462(4) 0.5095(2) 0.077(3) Uani 1 1 d . . . . .
C15_5 C 0.5273(2) 0.2131(4) 0.5245(2) 0.073(3) Uani 1 1 d . . . . .
H15_5 H 0.530613 0.238784 0.504016 0.088 Uiso 1 1 calc R U . . .
C16_5 C 0.4916(2) 0.1821(4) 0.5155(3) 0.100(3) Uani 1 1 d . . . . .
H16A_5 H 0.470349 0.206190 0.514484 0.150 Uiso 1 1 calc R U . . .
H16B_5 H 0.488001 0.155684 0.534741 0.150 Uiso 1 1 calc R U . . .
H16C_5 H 0.493620 0.164531 0.491670 0.150 Uiso 1 1 calc R U . . .
C17_5 C 0.5229(3) 0.2448(4) 0.5599(2) 0.089(3) Uani 1 1 d . . . . .
H17A_5 H 0.504679 0.272959 0.555329 0.133 Uiso 1 1 calc R U . . .
H17B_5 H 0.546864 0.260152 0.567674 0.133 Uiso 1 1 calc R U . . .
H17C_5 H 0.514166 0.221594 0.579318 0.133 Uiso 1 1 calc R U . . .
C18_5 C 0.6556(2) 0.1462(5) 0.4859(3) 0.087(3) Uani 1 1 d . . . . .
H18_5 H 0.649372 0.167815 0.463484 0.105 Uiso 1 1 calc R U . . .
C19_5 C 0.6886(2) 0.1727(5) 0.5068(3) 0.105(4) Uani 1 1 d . . . . .
H19A_5 H 0.709920 0.174585 0.490798 0.157 Uiso 1 1 calc R U . . .
H19B_5 H 0.695433 0.152111 0.528855 0.157 Uiso 1 1 calc R U . . .
H19C_5 H 0.681538 0.208328 0.514139 0.157 Uiso 1 1 calc R U . . .
C20_5 C 0.6669(3) 0.0904(4) 0.4728(3) 0.099(3) Uani 1 1 d . . . . .
H20A_5 H 0.685720 0.093585 0.454067 0.149 Uiso 1 1 calc R U . . .
H20B_5 H 0.645019 0.072225 0.462307 0.149 Uiso 1 1 calc R U . . .
H20C_5 H 0.677234 0.070384 0.493852 0.149 Uiso 1 1 calc R U . . .
N1_61 N 0.72635(19) 0.0413(3) 0.3258(2) 0.0673(16) Uani 0.861(8) 1 d D U P A 1
C1_61 C 0.6986(2) 0.0505(4) 0.3548(3) 0.0677(18) Uani 0.861(8) 1 d D U P A 1
H1_61 H 0.712998 0.052540 0.378826 0.081 Uiso 0.861(8) 1 calc R U P A 1
C2_61 C 0.6755(2) -0.0029(4) 0.3555(3) 0.0700(18) Uani 0.861(8) 1 d D U P A 1
C3_61 C 0.6998(2) -0.0413(4) 0.3351(3) 0.0730(19) Uani 0.861(8) 1 d D U P A 1
H3A_61 H 0.684096 -0.067570 0.321738 0.088 Uiso 0.861(8) 1 calc R U P A 1
H3B_61 H 0.716673 -0.060132 0.352723 0.088 Uiso 0.861(8) 1 calc R U P A 1
C4_61 C 0.7225(2) -0.0100(4) 0.3078(3) 0.0718(19) Uani 0.861(8) 1 d D U P A 1
C5_61 C 0.6708(3) -0.0215(4) 0.3958(3) 0.082(3) Uani 0.861(8) 1 d D U P A 1
H5A_61 H 0.655454 -0.053384 0.395823 0.123 Uiso 0.861(8) 1 calc R U P A 1
H5B_61 H 0.658607 0.006202 0.409724 0.123 Uiso 0.861(8) 1 calc R U P A 1
H5C_61 H 0.695245 -0.029124 0.407319 0.123 Uiso 0.861(8) 1 calc R U P A 1
C6_61 C 0.6375(2) 0.0012(5) 0.3369(4) 0.076(3) Uani 0.861(8) 1 d D U P A 1
H6A_61 H 0.624465 -0.032412 0.339020 0.114 Uiso 0.861(8) 1 calc R U P A 1
H6B_61 H 0.640007 0.009959 0.310871 0.114 Uiso 0.861(8) 1 calc R U P A 1
H6C_61 H 0.623262 0.028863 0.348891 0.114 Uiso 0.861(8) 1 calc R U P A 1
C7_61 C 0.7016(3) -0.0037(4) 0.2697(3) 0.082(3) Uani 0.861(8) 1 d D U P A 1
H7A_61 H 0.695271 -0.038543 0.259766 0.122 Uiso 0.861(8) 1 calc R U P A 1
H7B_61 H 0.717598 0.014705 0.252692 0.122 Uiso 0.861(8) 1 calc R U P A 1
H7C_61 H 0.678754 0.016558 0.272765 0.122 Uiso 0.861(8) 1 calc R U P A 1
C8_61 C 0.7602(3) -0.0358(4) 0.3001(3) 0.085(3) Uani 0.861(8) 1 d D U P A 1
H8A_61 H 0.755951 -0.068857 0.286773 0.127 Uiso 0.861(8) 1 calc R U P A 1
H8B_61 H 0.773698 -0.042803 0.323472 0.127 Uiso 0.861(8) 1 calc R U P A 1
H8C_61 H 0.774836 -0.011988 0.285110 0.127 Uiso 0.861(8) 1 calc R U P A 1
C9_61 C 0.76217(14) 0.0664(3) 0.33151(18) 0.0650(17) Uani 0.861(8) 1 d DG U P A
1
C10_61 C 0.77245(16) 0.1033(3) 0.30556(15) 0.0688(18) Uani 0.861(8) 1 d DG U P
A 1
C11_61 C 0.80581(16) 0.1305(3) 0.31037(17) 0.071(2) Uani 0.861(8) 1 d DG U P A
1
H11_61 H 0.812840 0.155703 0.292636 0.085 Uiso 0.861(8) 1 calc R U P A 1
C12_61 C 0.82889(13) 0.1207(3) 0.34114(19) 0.071(2) Uani 0.861(8) 1 d DG U P A
1
H12_61 H 0.851685 0.139243 0.344437 0.085 Uiso 0.861(8) 1 calc R U P A 1
C13_61 C 0.81860(14) 0.0838(3) 0.36710(16) 0.0679(19) Uani 0.861(8) 1 d DG U P
A 1
H13_61 H 0.834371 0.077111 0.388129 0.081 Uiso 0.861(8) 1 calc R U P A 1
C14_61 C 0.78524(15) 0.0567(3) 0.36228(17) 0.0667(18) Uani 0.861(8) 1 d DG U P
A 1
C15_61 C 0.7485(2) 0.1177(4) 0.2709(3) 0.072(2) Uani 0.861(8) 1 d D U P A 1
H15_61 H 0.724076 0.099492 0.272818 0.086 Uiso 0.861(8) 1 calc R U P A 1
C16_61 C 0.7665(3) 0.0972(5) 0.2359(3) 0.090(3) Uani 0.861(8) 1 d D U P A 1
H16A_61 H 0.750010 0.104427 0.214422 0.135 Uiso 0.861(8) 1 calc R U P A 1
H16B_61 H 0.770558 0.059225 0.238089 0.135 Uiso 0.861(8) 1 calc R U P A 1
H16C_61 H 0.790402 0.114897 0.232879 0.135 Uiso 0.861(8) 1 calc R U P A 1
C17_61 C 0.7408(3) 0.1759(4) 0.2678(3) 0.082(3) Uani 0.861(8) 1 d D U P A 1
H17A_61 H 0.722346 0.182119 0.247729 0.123 Uiso 0.861(8) 1 calc R U P A 1
H17B_61 H 0.763828 0.194528 0.262631 0.123 Uiso 0.861(8) 1 calc R U P A 1
H17C_61 H 0.731080 0.188677 0.291011 0.123 Uiso 0.861(8) 1 calc R U P A 1
C18_61 C 0.7791(2) 0.0138(4) 0.3910(3) 0.072(2) Uani 0.861(8) 1 d D U P A 1
H18_61 H 0.756408 -0.006491 0.383022 0.086 Uiso 0.861(8) 1 calc R U P A 1
C19_61 C 0.8117(2) -0.0247(4) 0.3937(3) 0.084(3) Uani 0.861(8) 1 d D U P A 1
H19A_61 H 0.805082 -0.054826 0.408931 0.125 Uiso 0.861(8) 1 calc R U P A 1
H19B_61 H 0.833550 -0.007012 0.404881 0.125 Uiso 0.861(8) 1 calc R U P A 1
H19C_61 H 0.817517 -0.036979 0.368956 0.125 Uiso 0.861(8) 1 calc R U P A 1
C20_61 C 0.7725(3) 0.0365(5) 0.4292(3) 0.079(3) Uani 0.861(8) 1 d D U P A 1
H20A_61 H 0.768161 0.007810 0.446496 0.118 Uiso 0.861(8) 1 calc R U P A 1
H20B_61 H 0.750793 0.059721 0.427868 0.118 Uiso 0.861(8) 1 calc R U P A 1
H20C_61 H 0.794464 0.056608 0.437678 0.118 Uiso 0.861(8) 1 calc R U P A 1
N1_62 N 0.7136(9) 0.0285(15) 0.3250(11) 0.070(2) Uani 0.139(8) 1 d D U P A 2
C1_62 C 0.6900(14) 0.0429(19) 0.3569(17) 0.069(2) Uani 0.139(8) 1 d D U P A 2
H1_62 H 0.706056 0.041731 0.379917 0.083 Uiso 0.139(8) 1 calc R U P A 2
C2_62 C 0.6616(10) -0.0043(18) 0.3579(13) 0.072(2) Uani 0.139(8) 1 d D U P A 2
C3_62 C 0.6824(12) -0.0498(15) 0.3409(13) 0.073(3) Uani 0.139(8) 1 d D U P A 2
H3A_62 H 0.664609 -0.074339 0.328513 0.087 Uiso 0.139(8) 1 calc R U P A 2
H3B_62 H 0.696838 -0.069254 0.360152 0.087 Uiso 0.139(8) 1 calc R U P A 2
C4_62 C 0.7083(10) -0.0262(15) 0.3131(11) 0.072(2) Uani 0.139(8) 1 d D U P A 2
C5_62 C 0.6518(15) -0.018(3) 0.3984(13) 0.076(5) Uani 0.139(8) 1 d D U P A 2
H5A_62 H 0.658103 -0.054389 0.403679 0.115 Uiso 0.139(8) 1 calc R U P A 2
H5B_62 H 0.625165 -0.012098 0.401530 0.115 Uiso 0.139(8) 1 calc R U P A 2
H5C_62 H 0.666063 0.005316 0.415401 0.115 Uiso 0.139(8) 1 calc R U P A 2
C6_62 C 0.6254(13) 0.007(3) 0.338(2) 0.071(5) Uani 0.139(8) 1 d D U P A 2
H6A_62 H 0.610070 0.029437 0.352777 0.106 Uiso 0.139(8) 1 calc R U P A 2
H6B_62 H 0.612226 -0.026639 0.332994 0.106 Uiso 0.139(8) 1 calc R U P A 2
H6C_62 H 0.630061 0.023970 0.314313 0.106 Uiso 0.139(8) 1 calc R U P A 2
C7_62 C 0.6869(14) -0.028(2) 0.2750(13) 0.077(6) Uani 0.139(8) 1 d D U P A 2
H7A_62 H 0.704709 -0.028746 0.255258 0.116 Uiso 0.139(8) 1 calc R U P A 2
H7B_62 H 0.671352 0.003878 0.272193 0.116 Uiso 0.139(8) 1 calc R U P A 2
H7C_62 H 0.671034 -0.058999 0.273569 0.116 Uiso 0.139(8) 1 calc R U P A 2
C8_62 C 0.7440(12) -0.059(2) 0.3081(17) 0.077(5) Uani 0.139(8) 1 d D U P A 2
H8A_62 H 0.737311 -0.093875 0.298711 0.116 Uiso 0.139(8) 1 calc R U P A 2
H8B_62 H 0.757542 -0.062320 0.331880 0.116 Uiso 0.139(8) 1 calc R U P A 2
H8C_62 H 0.759833 -0.041156 0.290525 0.116 Uiso 0.139(8) 1 calc R U P A 2
C9_62 C 0.7501(8) 0.0524(15) 0.3263(9) 0.068(2) Uani 0.139(8) 1 d DG U P A 2
C10_62 C 0.7589(9) 0.0867(16) 0.2981(9) 0.069(2) Uani 0.139(8) 1 d DG U P A 2
C11_62 C 0.7933(9) 0.1117(16) 0.2988(11) 0.071(2) Uani 0.139(8) 1 d DG U P A 2
H11_62 H 0.799283 0.135156 0.279528 0.085 Uiso 0.139(8) 1 calc R U P A 2
C12_62 C 0.8188(8) 0.1026(17) 0.3277(12) 0.070(2) Uani 0.139(8) 1 d DG U P A 2
H12_62 H 0.842292 0.119715 0.328217 0.084 Uiso 0.139(8) 1 calc R U P A 2
C13_62 C 0.8100(9) 0.0683(17) 0.3559(11) 0.069(2) Uani 0.139(8) 1 d DG U P A 2
H13_62 H 0.827490 0.062045 0.375695 0.082 Uiso 0.139(8) 1 calc R U P A 2
C14_62 C 0.7757(9) 0.0432(16) 0.3552(9) 0.069(2) Uani 0.139(8) 1 d DG U P A 2
C15_62 C 0.7346(12) 0.0959(18) 0.2636(10) 0.075(3) Uani 0.139(8) 1 d D U P A 2
H15_62 H 0.708851 0.084898 0.269873 0.090 Uiso 0.139(8) 1 calc R U P A 2
C16_62 C 0.7455(17) 0.062(3) 0.2315(13) 0.087(7) Uani 0.139(8) 1 d D U P A 2
H16A_62 H 0.739631 0.079882 0.208237 0.131 Uiso 0.139(8) 1 calc R U P A 2
H16B_62 H 0.731718 0.028355 0.231990 0.131 Uiso 0.139(8) 1 calc R U P A 2
H16C_62 H 0.772271 0.054288 0.233421 0.131 Uiso 0.139(8) 1 calc R U P A 2
C17_62 C 0.7320(17) 0.1537(19) 0.2525(18) 0.079(6) Uani 0.139(8) 1 d D U P A 2
H17A_62 H 0.725013 0.156332 0.226211 0.119 Uiso 0.139(8) 1 calc R U P A 2
H17B_62 H 0.756134 0.170726 0.257183 0.119 Uiso 0.139(8) 1 calc R U P A 2
H17C_62 H 0.713115 0.171288 0.266933 0.119 Uiso 0.139(8) 1 calc R U P A 2
C18_62 C 0.7664(12) 0.0033(18) 0.3854(11) 0.072(3) Uani 0.139(8) 1 d D U P A 2
H18_62 H 0.742907 -0.015265 0.377457 0.087 Uiso 0.139(8) 1 calc R U P A 2
C19_62 C 0.7976(15) -0.038(2) 0.3883(18) 0.078(6) Uani 0.139(8) 1 d D U P A 2
H19A_62 H 0.803173 -0.045758 0.414339 0.118 Uiso 0.139(8) 1 calc R U P A 2
H19B_62 H 0.819928 -0.023594 0.377185 0.118 Uiso 0.139(8) 1 calc R U P A 2
H19C_62 H 0.789703 -0.069764 0.375363 0.118 Uiso 0.139(8) 1 calc R U P A 2
C20_62 C 0.7600(16) 0.030(3) 0.4227(13) 0.074(6) Uani 0.139(8) 1 d D U P A 2
H20A_62 H 0.765426 0.004336 0.442622 0.112 Uiso 0.139(8) 1 calc R U P A 2
H20B_62 H 0.734075 0.041060 0.423690 0.112 Uiso 0.139(8) 1 calc R U P A 2
H20C_62 H 0.776508 0.060040 0.425730 0.112 Uiso 0.139(8) 1 calc R U P A 2
N1_7 N 0.38845(15) 0.4654(3) 0.50254(18) 0.0645(19) Uani 1 1 d . . . . .
C1_7 C 0.36092(18) 0.4479(3) 0.4731(2) 0.067(2) Uani 1 1 d . . . . .
H1_7 H 0.375521 0.442481 0.450492 0.080 Uiso 1 1 calc R U . . .
C2_7 C 0.33676(19) 0.4970(3) 0.4654(2) 0.063(2) Uani 1 1 d . . . . .
C3_7 C 0.36106(19) 0.5425(3) 0.4791(2) 0.071(2) Uani 1 1 d . . . . .
H3A_7 H 0.376451 0.555611 0.459011 0.085 Uiso 1 1 calc R U . . .
H3B_7 H 0.345347 0.571728 0.487579 0.085 Uiso 1 1 calc R U . . .
C4_7 C 0.3858(2) 0.5222(4) 0.5108(3) 0.075(3) Uani 1 1 d . . . . .
C5_7 C 0.2991(2) 0.4962(3) 0.4851(2) 0.074(2) Uani 1 1 d . . . . .
H5A_7 H 0.286570 0.530090 0.481603 0.110 Uiso 1 1 calc R U . . .
H5B_7 H 0.303752 0.489820 0.511496 0.110 Uiso 1 1 calc R U . . .
H5C_7 H 0.283365 0.468104 0.474661 0.110 Uiso 1 1 calc R U . . .
C6_7 C 0.3274(2) 0.5035(4) 0.4242(2) 0.087(3) Uani 1 1 d . . . . .
H6A_7 H 0.315289 0.537562 0.419888 0.130 Uiso 1 1 calc R U . . .
H6B_7 H 0.310585 0.475238 0.415926 0.130 Uiso 1 1 calc R U . . .
H6C_7 H 0.350316 0.501851 0.410496 0.130 Uiso 1 1 calc R U . . .
C7_7 C 0.3669(3) 0.5324(4) 0.5481(3) 0.095(3) Uani 1 1 d . . . . .
H7A_7 H 0.358082 0.568831 0.548873 0.143 Uiso 1 1 calc R U . . .
H7B_7 H 0.384917 0.526297 0.568508 0.143 Uiso 1 1 calc R U . . .
H7C_7 H 0.345735 0.508451 0.550334 0.143 Uiso 1 1 calc R U . . .
C8_7 C 0.4238(2) 0.5511(4) 0.5131(3) 0.095(3) Uani 1 1 d . . . . .
H8A_7 H 0.419866 0.588243 0.519104 0.142 Uiso 1 1 calc R U . . .
H8B_7 H 0.435765 0.548510 0.489354 0.142 Uiso 1 1 calc R U . . .
H8C_7 H 0.439825 0.534927 0.532341 0.142 Uiso 1 1 calc R U . . .
C9_7 C 0.4231(2) 0.4369(4) 0.5058(2) 0.069(2) Uani 1 1 d . . . . .
C10_7 C 0.44831(19) 0.4354(3) 0.4765(2) 0.069(2) Uani 1 1 d . . . . .
C11_7 C 0.48023(19) 0.4028(3) 0.4800(3) 0.071(2) Uani 1 1 d . . . . .
H11_7 H 0.496635 0.400741 0.460134 0.086 Uiso 1 1 calc R U . . .
C12_7 C 0.4880(2) 0.3742(4) 0.5113(3) 0.085(3) Uani 1 1 d . . . . .
H12_7 H 0.509361 0.352355 0.513043 0.101 Uiso 1 1 calc R U . . .
C13_7 C 0.4644(2) 0.3776(4) 0.5401(3) 0.080(3) Uani 1 1 d . . . . .
H13_7 H 0.470109 0.358658 0.562096 0.096 Uiso 1 1 calc R U . . .
C14_7 C 0.43166(19) 0.4085(4) 0.5377(3) 0.070(2) Uani 1 1 d . . . . .
C15_7 C 0.4444(2) 0.4687(4) 0.4413(3) 0.078(3) Uani 1 1 d . . . . .
H15_7 H 0.422832 0.493074 0.443666 0.094 Uiso 1 1 calc R U . . .
C17_7 C 0.4794(2) 0.5017(4) 0.4359(3) 0.096(3) Uani 1 1 d . . . . .
H17A_7 H 0.475317 0.525286 0.414791 0.144 Uiso 1 1 calc R U . . .
H17B_7 H 0.500467 0.478429 0.431340 0.144 Uiso 1 1 calc R U . . .
H17C_7 H 0.484925 0.522600 0.458126 0.144 Uiso 1 1 calc R U . . .
C16_7 C 0.4375(2) 0.4343(5) 0.4062(3) 0.101(4) Uani 1 1 d . . . . .
H16A_7 H 0.433376 0.457094 0.384699 0.152 Uiso 1 1 calc R U . . .
H16B_7 H 0.415555 0.412145 0.409341 0.152 Uiso 1 1 calc R U . . .
H16C_7 H 0.459247 0.411925 0.402510 0.152 Uiso 1 1 calc R U . . .
C18_7 C 0.4069(2) 0.4072(4) 0.5697(2) 0.073(3) Uani 1 1 d . . . . .
H18_7 H 0.383250 0.425418 0.561773 0.088 Uiso 1 1 calc R U . . .
C19_7 C 0.4240(2) 0.4386(4) 0.6028(3) 0.093(3) Uani 1 1 d . . . . .
H19A_7 H 0.405509 0.442143 0.621825 0.140 Uiso 1 1 calc R U . . .
H19B_7 H 0.431382 0.473619 0.594481 0.140 Uiso 1 1 calc R U . . .
H19C_7 H 0.445837 0.419942 0.612988 0.140 Uiso 1 1 calc R U . . .
C20_7 C 0.3965(2) 0.3517(4) 0.5810(3) 0.096(3) Uani 1 1 d . . . . .
H20A_7 H 0.379113 0.353198 0.601110 0.144 Uiso 1 1 calc R U . . .
H20B_7 H 0.418938 0.332597 0.589168 0.144 Uiso 1 1 calc R U . . .
H20C_7 H 0.384646 0.333399 0.559841 0.144 Uiso 1 1 calc R U . . .
N1_81 N 0.2517(5) 0.2722(6) 0.6352(4) 0.067(2) Uani 0.668(5) 1 d D U P B 1
C1_81 C 0.2802(7) 0.2952(7) 0.6100(6) 0.066(3) Uani 0.668(5) 1 d D U P B 1
H1_81 H 0.302796 0.300862 0.626378 0.080 Uiso 0.668(5) 1 calc R U P B 1
C2_81 C 0.2901(3) 0.2467(6) 0.5861(4) 0.070(3) Uani 0.668(5) 1 d D U P B 1
C3_81 C 0.2820(3) 0.1994(5) 0.6106(3) 0.067(3) Uani 0.668(5) 1 d D U P B 1
H3A_81 H 0.274226 0.168926 0.595198 0.080 Uiso 0.668(5) 1 calc R U P B 1
H3B_81 H 0.304570 0.189540 0.625354 0.080 Uiso 0.668(5) 1 calc R U P B 1
C4_81 C 0.2514(3) 0.2144(5) 0.6356(3) 0.065(3) Uani 0.668(5) 1 d D U P B 1
C5_81 C 0.2650(7) 0.2449(11) 0.5503(6) 0.077(5) Uani 0.668(5) 1 d D U P B 1
H5A_81 H 0.269232 0.211826 0.537241 0.116 Uiso 0.668(5) 1 calc R U P B 1
H5B_81 H 0.271122 0.274542 0.534391 0.116 Uiso 0.668(5) 1 calc R U P B 1
H5C_81 H 0.238811 0.247159 0.556691 0.116 Uiso 0.668(5) 1 calc R U P B 1
C6_81 C 0.3299(4) 0.2453(7) 0.5749(6) 0.082(5) Uani 0.668(5) 1 d D U P B 1
H6A_81 H 0.333748 0.214671 0.559113 0.124 Uiso 0.668(5) 1 calc R U P B 1
H6B_81 H 0.346369 0.242975 0.596889 0.124 Uiso 0.668(5) 1 calc R U P B 1
H6C_81 H 0.335492 0.277463 0.561248 0.124 Uiso 0.668(5) 1 calc R U P B 1
C7_81 C 0.2141(3) 0.1935(5) 0.6186(4) 0.077(4) Uani 0.668(5) 1 d D U P B 1
H7A_81 H 0.214604 0.154979 0.618012 0.116 Uiso 0.668(5) 1 calc R U P B 1
H7B_81 H 0.210512 0.207015 0.593432 0.116 Uiso 0.668(5) 1 calc R U P B 1
H7C_81 H 0.193520 0.205274 0.633530 0.116 Uiso 0.668(5) 1 calc R U P B 1
C8_81 C 0.2554(4) 0.1884(5) 0.6743(3) 0.072(4) Uani 0.668(5) 1 d D U P B 1
H8A_81 H 0.249623 0.150874 0.672260 0.108 Uiso 0.668(5) 1 calc R U P B 1
H8B_81 H 0.238080 0.205174 0.690939 0.108 Uiso 0.668(5) 1 calc R U P B 1
H8C_81 H 0.280907 0.192941 0.684081 0.108 Uiso 0.668(5) 1 calc R U P B 1
C9_81 C 0.2434(2) 0.3013(4) 0.6684(2) 0.067(3) Uani 0.668(5) 1 d DG U P B 1
C10_81 C 0.20744(18) 0.3196(4) 0.6726(2) 0.065(3) Uani 0.668(5) 1 d DG U P B 1
C11_81 C 0.19909(17) 0.3490(4) 0.7035(2) 0.079(3) Uani 0.668(5) 1 d DG U P B 1
H11_81 H 0.174492 0.361494 0.706448 0.095 Uiso 0.668(5) 1 calc R U P B 1
C12_81 C 0.2267(2) 0.3601(4) 0.7301(2) 0.089(3) Uani 0.668(5) 1 d DG U P B 1
H12_81 H 0.221026 0.380207 0.751227 0.107 Uiso 0.668(5) 1 calc R U P B 1
C13_81 C 0.2627(2) 0.3418(4) 0.7258(2) 0.087(3) Uani 0.668(5) 1 d DG U P B 1
H13_81 H 0.281614 0.349410 0.744022 0.104 Uiso 0.668(5) 1 calc R U P B 1
C14_81 C 0.27107(16) 0.3124(4) 0.6950(2) 0.078(3) Uani 0.668(5) 1 d DG U P B 1
C15_81 C 0.1749(3) 0.3097(5) 0.6456(3) 0.068(3) Uani 0.668(5) 1 d D U P B 1
H15_81 H 0.184439 0.290545 0.623862 0.081 Uiso 0.668(5) 1 calc R U P B 1
C16_81 C 0.1459(3) 0.2755(6) 0.6630(3) 0.075(4) Uani 0.668(5) 1 d D U P B 1
H16A_81 H 0.125369 0.269095 0.645124 0.113 Uiso 0.668(5) 1 calc R U P B 1
H16B_81 H 0.136503 0.293276 0.684687 0.113 Uiso 0.668(5) 1 calc R U P B 1
H16C_81 H 0.157223 0.241878 0.670438 0.113 Uiso 0.668(5) 1 calc R U P B 1
C17_81 C 0.1559(4) 0.3612(6) 0.6315(4) 0.096(5) Uani 0.668(5) 1 d D U P B 1
H17A_81 H 0.139075 0.353117 0.610425 0.143 Uiso 0.668(5) 1 calc R U P B 1
H17B_81 H 0.174977 0.386011 0.623873 0.143 Uiso 0.668(5) 1 calc R U P B 1
H17C_81 H 0.141749 0.376769 0.651271 0.143 Uiso 0.668(5) 1 calc R U P B 1
C18_81 C 0.3109(3) 0.2905(6) 0.6964(4) 0.077(3) Uani 0.668(5) 1 d D U P B 1
H18_81 H 0.311694 0.263568 0.676375 0.093 Uiso 0.668(5) 1 calc R U P B 1
C19_81 C 0.3218(4) 0.2620(6) 0.7319(4) 0.099(4) Uani 0.668(5) 1 d D U P B 1
H19A_81 H 0.343695 0.240017 0.727930 0.148 Uiso 0.668(5) 1 calc R U P B 1
H19B_81 H 0.301137 0.239722 0.739298 0.148 Uiso 0.668(5) 1 calc R U P B 1
H19C_81 H 0.327659 0.287725 0.751290 0.148 Uiso 0.668(5) 1 calc R U P B 1
C20_81 C 0.3405(4) 0.3330(7) 0.6871(4) 0.107(5) Uani 0.668(5) 1 d D U P B 1
H20A_81 H 0.365083 0.316441 0.686123 0.160 Uiso 0.668(5) 1 calc R U P B 1
H20B_81 H 0.341112 0.360280 0.706132 0.160 Uiso 0.668(5) 1 calc R U P B 1
H20C_81 H 0.334000 0.348868 0.663114 0.160 Uiso 0.668(5) 1 calc R U P B 1
N1_82 N 0.2544(10) 0.2734(11) 0.6328(7) 0.069(3) Uani 0.332(5) 1 d D U P B 2
C1_82 C 0.2833(13) 0.2899(13) 0.6061(11) 0.064(4) Uani 0.332(5) 1 d D U P B 2
H1_82 H 0.308007 0.291131 0.619704 0.077 Uiso 0.332(5) 1 calc R U P B 2
C2_82 C 0.2834(8) 0.2418(12) 0.5790(8) 0.071(4) Uani 0.332(5) 1 d D U P B 2
C3_82 C 0.2657(6) 0.1970(10) 0.6006(7) 0.075(4) Uani 0.332(5) 1 d D U P B 2
H3A_82 H 0.252545 0.172498 0.583383 0.091 Uiso 0.332(5) 1 calc R U P B 2
H3B_82 H 0.285216 0.177028 0.614555 0.091 Uiso 0.332(5) 1 calc R U P B 2
C4_82 C 0.2387(6) 0.2208(10) 0.6267(6) 0.075(4) Uani 0.332(5) 1 d D U P B 2
C5_82 C 0.2603(14) 0.254(2) 0.5433(11) 0.075(8) Uani 0.332(5) 1 d D U P B 2
H5A_82 H 0.258260 0.221751 0.528260 0.112 Uiso 0.332(5) 1 calc R U P B 2
H5B_82 H 0.272585 0.281307 0.529440 0.112 Uiso 0.332(5) 1 calc R U P B 2
H5C_82 H 0.235402 0.265458 0.549626 0.112 Uiso 0.332(5) 1 calc R U P B 2
C6_82 C 0.3224(7) 0.2277(14) 0.5688(11) 0.084(8) Uani 0.332(5) 1 d D U P B 2
H6A_82 H 0.321741 0.196853 0.552622 0.127 Uiso 0.332(5) 1 calc R U P B 2
H6B_82 H 0.337417 0.219780 0.591177 0.127 Uiso 0.332(5) 1 calc R U P B 2
H6C_82 H 0.333518 0.257382 0.555918 0.127 Uiso 0.332(5) 1 calc R U P B 2
C7_82 C 0.2005(7) 0.2246(12) 0.6055(9) 0.101(8) Uani 0.332(5) 1 d D U P B 2
H7A_82 H 0.188451 0.189986 0.605114 0.151 Uiso 0.332(5) 1 calc R U P B 2
H7B_82 H 0.204228 0.236184 0.580173 0.151 Uiso 0.332(5) 1 calc R U P B 2
H7C_82 H 0.184594 0.249915 0.617825 0.151 Uiso 0.332(5) 1 calc R U P B 2
C8_82 C 0.2348(8) 0.1866(11) 0.6609(7) 0.083(6) Uani 0.332(5) 1 d D U P B 2
H8A_82 H 0.216928 0.158328 0.655550 0.125 Uiso 0.332(5) 1 calc R U P B 2
H8B_82 H 0.226076 0.208130 0.681237 0.125 Uiso 0.332(5) 1 calc R U P B 2
H8C_82 H 0.259065 0.171255 0.668005 0.125 Uiso 0.332(5) 1 calc R U P B 2
C9_82 C 0.2585(5) 0.2966(8) 0.6690(4) 0.074(3) Uani 0.332(5) 1 d DG U P B 2
C10_82 C 0.2301(4) 0.3294(8) 0.6801(5) 0.079(3) Uani 0.332(5) 1 d DG U P B 2
C11_82 C 0.2336(5) 0.3559(8) 0.7135(5) 0.088(4) Uani 0.332(5) 1 d DG U P B 2
H11_82 H 0.214250 0.378368 0.721093 0.105 Uiso 0.332(5) 1 calc R U P B 2
C12_82 C 0.2655(6) 0.3495(9) 0.7358(4) 0.094(4) Uani 0.332(5) 1 d DG U P B 2
H12_82 H 0.267921 0.367599 0.758688 0.113 Uiso 0.332(5) 1 calc R U P B 2
C13_82 C 0.2939(4) 0.3166(8) 0.7247(5) 0.087(4) Uani 0.332(5) 1 d DG U P B 2
H13_82 H 0.315652 0.312265 0.740008 0.104 Uiso 0.332(5) 1 calc R U P B 2
C14_82 C 0.2903(4) 0.2902(7) 0.6913(5) 0.080(4) Uani 0.332(5) 1 d DG U P B 2
C15_82 C 0.1937(6) 0.3385(10) 0.6579(7) 0.080(4) Uani 0.332(5) 1 d D U P B 2
H15_82 H 0.196355 0.323508 0.632693 0.096 Uiso 0.332(5) 1 calc R U P B 2
C16_82 C 0.1636(6) 0.3087(11) 0.6766(9) 0.086(6) Uani 0.332(5) 1 d D U P B 2
H16A_82 H 0.139590 0.325707 0.671304 0.130 Uiso 0.332(5) 1 calc R U P B 2
H16B_82 H 0.168899 0.308378 0.703227 0.130 Uiso 0.332(5) 1 calc R U P B 2
H16C_82 H 0.162822 0.272490 0.667316 0.130 Uiso 0.332(5) 1 calc R U P B 2
C17_82 C 0.1869(7) 0.3976(10) 0.6542(8) 0.088(7) Uani 0.332(5) 1 d D U P B 2
H17A_82 H 0.165290 0.403859 0.637567 0.132 Uiso 0.332(5) 1 calc R U P B 2
H17B_82 H 0.208890 0.414382 0.644068 0.132 Uiso 0.332(5) 1 calc R U P B 2
H17C_82 H 0.182314 0.412598 0.678436 0.132 Uiso 0.332(5) 1 calc R U P B 2
C18_82 C 0.3226(6) 0.2523(10) 0.6817(7) 0.090(5) Uani 0.332(5) 1 d D U P B 2
H18_82 H 0.317233 0.235866 0.657057 0.108 Uiso 0.332(5) 1 calc R U P B 2
C19_82 C 0.3295(9) 0.2092(12) 0.7108(9) 0.113(9) Uani 0.332(5) 1 d D U P B 2
H19A_82 H 0.348979 0.185393 0.702586 0.169 Uiso 0.332(5) 1 calc R U P B 2
H19B_82 H 0.306519 0.189356 0.713978 0.169 Uiso 0.332(5) 1 calc R U P B 2
H19C_82 H 0.337474 0.225376 0.734230 0.169 Uiso 0.332(5) 1 calc R U P B 2
C20_82 C 0.3596(6) 0.2839(12) 0.6810(8) 0.096(7) Uani 0.332(5) 1 d D U P B 2
H20A_82 H 0.380115 0.260038 0.675913 0.144 Uiso 0.332(5) 1 calc R U P B 2
H20B_82 H 0.364270 0.300904 0.704945 0.144 Uiso 0.332(5) 1 calc R U P B 2
H20C_82 H 0.357598 0.310817 0.661691 0.144 Uiso 0.332(5) 1 calc R U P B 2
O1_9 O 0.60919(15) 0.0905(3) 0.21315(15) 0.0772(15) Uani 1 1 d . U . . .
C1_91 C 0.6432(4) 0.0892(6) 0.1900(5) 0.086(3) Uani 0.66 1 d D U P C 1
H1A_91 H 0.638751 0.109791 0.167169 0.103 Uiso 0.66 1 calc R U P C 1
H1B_91 H 0.664803 0.104369 0.203885 0.103 Uiso 0.66 1 calc R U P C 1
C2_91 C 0.6502(4) 0.0335(6) 0.1811(4) 0.086(3) Uani 0.66 1 d D U P C 1
H2A_91 H 0.673456 0.021176 0.193792 0.103 Uiso 0.66 1 calc R U P C 1
H2B_91 H 0.652650 0.028954 0.154214 0.103 Uiso 0.66 1 calc R U P C 1
C3_91 C 0.6179(4) 0.0034(7) 0.1939(4) 0.087(3) Uani 0.66 1 d D U P C 1
H3A_91 H 0.625813 -0.030630 0.204860 0.105 Uiso 0.66 1 calc R U P C 1
H3B_91 H 0.599536 -0.003068 0.173521 0.105 Uiso 0.66 1 calc R U P C 1
C4_91 C 0.6025(7) 0.0388(9) 0.2223(5) 0.082(2) Uani 0.66 1 d D U P C 1
H4A_91 H 0.575336 0.032980 0.223629 0.099 Uiso 0.66 1 calc R U P C 1
H4B_91 H 0.614170 0.030863 0.246718 0.099 Uiso 0.66 1 calc R U P C 1
C1_92 C 0.6294(8) 0.0813(11) 0.1858(10) 0.084(3) Uani 0.34 1 d D U P C 2
H1A_92 H 0.655766 0.087186 0.193368 0.101 Uiso 0.34 1 calc R U P C 2
H1B_92 H 0.622871 0.106642 0.165890 0.101 Uiso 0.34 1 calc R U P C 2
C2_92 C 0.6254(8) 0.0272(11) 0.1709(7) 0.085(3) Uani 0.34 1 d D U P C 2
H2A_92 H 0.649904 0.009674 0.170066 0.102 Uiso 0.34 1 calc R U P C 2
H2B_92 H 0.613829 0.027785 0.145747 0.102 Uiso 0.34 1 calc R U P C 2
C3_92 C 0.6009(8) -0.0004(12) 0.1969(7) 0.086(3) Uani 0.34 1 d D U P C 2
H3A_92 H 0.575840 -0.005971 0.185518 0.103 Uiso 0.34 1 calc R U P C 2
H3B_92 H 0.611606 -0.034910 0.204109 0.103 Uiso 0.34 1 calc R U P C 2
C4_92 C 0.5990(15) 0.0348(17) 0.2296(8) 0.083(3) Uani 0.34 1 d D U P C 2
H4A_92 H 0.617174 0.024092 0.249360 0.099 Uiso 0.34 1 calc R U P C 2
H4B_92 H 0.573737 0.034915 0.239584 0.099 Uiso 0.34 1 calc R U P C 2
O1_10 O 0.46810(12) 0.1615(2) 0.30044(14) 0.0662(14) Uani 1 1 d . U . . .
C1_1001 C 0.4835(7) 0.2155(13) 0.3060(9) 0.073(3) Uani 0.55 1 d D U P D 1
H1A_1001 H 0.507712 0.219471 0.294125 0.087 Uiso 0.55 1 calc R U P D 1
H1B_1001 H 0.486681 0.224117 0.332499 0.087 Uiso 0.55 1 calc R U P D 1
C2_1001 C 0.4539(5) 0.2493(8) 0.2873(4) 0.075(3) Uani 0.55 1 d D U P D 1
H2A_1001 H 0.434597 0.258989 0.304872 0.090 Uiso 0.55 1 calc R U P D 1
H2B_1001 H 0.464884 0.281908 0.277549 0.090 Uiso 0.55 1 calc R U P D 1
C3_1001 C 0.4378(4) 0.2171(7) 0.2572(5) 0.076(3) Uani 0.55 1 d D U P D 1
H3A_1001 H 0.449719 0.225488 0.233773 0.092 Uiso 0.55 1 calc R U P D 1
H3B_1001 H 0.410782 0.223584 0.254119 0.092 Uiso 0.55 1 calc R U P D 1
C4_1001 C 0.4449(6) 0.1619(8) 0.2675(7) 0.074(3) Uani 0.55 1 d D U P D 1
H4A_1001 H 0.421129 0.143743 0.271824 0.089 Uiso 0.55 1 calc R U P D 1
H4B_1001 H 0.457466 0.143508 0.247406 0.089 Uiso 0.55 1 calc R U P D 1
C1_1002 C 0.4811(9) 0.2122(15) 0.3109(12) 0.073(3) Uani 0.45 1 d D U P D 2
H1A_1002 H 0.503361 0.221578 0.297056 0.087 Uiso 0.45 1 calc R U P D 2
H1B_1002 H 0.487674 0.213193 0.337547 0.087 Uiso 0.45 1 calc R U P D 2
C2_1002 C 0.4499(6) 0.2497(10) 0.3018(6) 0.075(3) Uani 0.45 1 d D U P D 2
H2A_1002 H 0.459669 0.282325 0.290922 0.091 Uiso 0.45 1 calc R U P D 2
H2B_1002 H 0.436745 0.258982 0.324382 0.091 Uiso 0.45 1 calc R U P D 2
C3_1002 C 0.4237(5) 0.2227(8) 0.2747(6) 0.076(3) Uani 0.45 1 d D U P D 2
H3A_1002 H 0.397968 0.223378 0.283395 0.091 Uiso 0.45 1 calc R U P D 2
H3B_1002 H 0.424174 0.239913 0.250281 0.091 Uiso 0.45 1 calc R U P D 2
C4_1002 C 0.4377(7) 0.1686(9) 0.2728(9) 0.073(3) Uani 0.45 1 d D U P D 2
H4A_1002 H 0.446744 0.161484 0.247921 0.088 Uiso 0.45 1 calc R U P D 2
H4B_1002 H 0.417324 0.143592 0.277623 0.088 Uiso 0.45 1 calc R U P D 2
O1_11 O 0.56249(16) 0.0803(3) 0.44198(16) 0.0818(16) Uani 1 1 d . U . . .
C1_1101 C 0.5697(5) 0.0268(8) 0.4238(4) 0.094(3) Uani 0.68 1 d D U P E 1
H1A_1101 H 0.556001 0.024452 0.399729 0.112 Uiso 0.68 1 calc R U P E 1
H1B_1101 H 0.596551 0.022288 0.419785 0.112 Uiso 0.68 1 calc R U P E 1
C2_1101 C 0.5564(5) -0.0142(6) 0.4493(4) 0.099(3) Uani 0.68 1 d D U P E 1
H2A_1101 H 0.574907 -0.042845 0.452501 0.118 Uiso 0.68 1 calc R U P E 1
H2B_1101 H 0.532461 -0.029346 0.440214 0.118 Uiso 0.68 1 calc R U P E 1
C3_1101 C 0.5518(5) 0.0153(6) 0.4851(4) 0.097(3) Uani 0.68 1 d D U P E 1
H3A_1101 H 0.531582 0.000074 0.499427 0.117 Uiso 0.68 1 calc R U P E 1
H3B_1101 H 0.575177 0.015125 0.500383 0.117 Uiso 0.68 1 calc R U P E 1
C4_1101 C 0.5423(4) 0.0692(6) 0.4721(4) 0.091(3) Uani 0.68 1 d D U P E 1
H4A_1101 H 0.515430 0.071399 0.465552 0.110 Uiso 0.68 1 calc R U P E 1
H4B_1101 H 0.548143 0.094954 0.491877 0.110 Uiso 0.68 1 calc R U P E 1
C1_1102 C 0.5773(9) 0.0295(18) 0.4313(9) 0.094(3) Uani 0.32 1 d D U P E 2
H1A_1102 H 0.604028 0.031924 0.425735 0.112 Uiso 0.32 1 calc R U P E 2
H1B_1102 H 0.563348 0.014752 0.409681 0.112 Uiso 0.32 1 calc R U P E 2
C2_1102 C 0.5715(7) -0.0019(14) 0.4652(10) 0.097(3) Uani 0.32 1 d D U P E 2
H2A_1102 H 0.586719 0.010966 0.486570 0.117 Uiso 0.32 1 calc R U P E 2
H2B_1102 H 0.575959 -0.039863 0.461415 0.117 Uiso 0.32 1 calc R U P E 2
C3_1102 C 0.5296(7) 0.0112(11) 0.4683(9) 0.097(3) Uani 0.32 1 d D U P E 2
H3A_1102 H 0.514162 -0.009788 0.450621 0.116 Uiso 0.32 1 calc R U P E 2
H3B_1102 H 0.521242 0.004274 0.493580 0.116 Uiso 0.32 1 calc R U P E 2
C4_1102 C 0.5272(8) 0.0675(11) 0.4595(9) 0.094(3) Uani 0.32 1 d D U P E 2
H4A_1102 H 0.524457 0.088540 0.482221 0.113 Uiso 0.32 1 calc R U P E 2
H4B_1102 H 0.505709 0.074653 0.442483 0.113 Uiso 0.32 1 calc R U P E 2
O1_12 O 0.70141(12) 0.1640(2) 0.35815(14) 0.0677(14) Uani 1 1 d . U . . .
C1_1201 C 0.6853(3) 0.2159(5) 0.3558(3) 0.072(2) Uani 0.86 1 d D U P F 1
H1A_1201 H 0.662059 0.217554 0.369603 0.086 Uiso 0.86 1 calc R U P F 1
H1B_1201 H 0.679652 0.225734 0.329854 0.086 Uiso 0.86 1 calc R U P F 1
C2_1201 C 0.7140(3) 0.2509(4) 0.3726(3) 0.076(2) Uani 0.86 1 d D U P F 1
H2A_1201 H 0.702799 0.283149 0.382764 0.091 Uiso 0.86 1 calc R U P F 1
H2B_1201 H 0.732732 0.260955 0.354586 0.091 Uiso 0.86 1 calc R U P F 1
C3_1201 C 0.7308(3) 0.2169(4) 0.4027(3) 0.078(2) Uani 0.86 1 d D U P F 1
H3A_1201 H 0.756479 0.228302 0.409345 0.093 Uiso 0.86 1 calc R U P F 1
H3B_1201 H 0.715759 0.218448 0.425003 0.093 Uiso 0.86 1 calc R U P F 1
C4_1201 C 0.7306(3) 0.1626(4) 0.3870(4) 0.074(2) Uani 0.86 1 d D U P F 1
H4A_1201 H 0.754944 0.154082 0.376598 0.089 Uiso 0.86 1 calc R U P F 1
H4B_1201 H 0.724939 0.136250 0.406010 0.089 Uiso 0.86 1 calc R U P F 1
C1_1202 C 0.6875(18) 0.220(3) 0.343(2) 0.073(3) Uani 0.14 1 d D U P F 2
H1A_1202 H 0.681233 0.217633 0.316653 0.087 Uiso 0.14 1 calc R U P F 2
H1B_1202 H 0.664955 0.230486 0.356257 0.087 Uiso 0.14 1 calc R U P F 2
C2_1202 C 0.7180(15) 0.258(2) 0.3505(16) 0.074(3) Uani 0.14 1 d D U P F 2
H2A_1202 H 0.708339 0.294655 0.352311 0.089 Uiso 0.14 1 calc R U P F 2
H2B_1202 H 0.736815 0.256836 0.331321 0.089 Uiso 0.14 1 calc R U P F 2
C3_1202 C 0.7336(18) 0.239(2) 0.3874(14) 0.075(3) Uani 0.14 1 d D U P F 2
H3A_1202 H 0.758880 0.252502 0.392841 0.091 Uiso 0.14 1 calc R U P F 2
H3B_1202 H 0.717229 0.248308 0.407698 0.091 Uiso 0.14 1 calc R U P F 2
C4_1202 C 0.734(2) 0.181(2) 0.381(2) 0.074(3) Uani 0.14 1 d D U P F 2
H4A_1202 H 0.757225 0.170551 0.369262 0.089 Uiso 0.14 1 calc R U P F 2
H4B_1202 H 0.733743 0.162316 0.405486 0.089 Uiso 0.14 1 calc R U P F 2
O1_13 O 0.36256(14) 0.3307(2) 0.47418(17) 0.0782(15) Uani 1 1 d . U . . .
C1_1301 C 0.4013(3) 0.3225(5) 0.4636(5) 0.077(2) Uani 0.62 1 d D U P G 1
H1A_1301 H 0.406895 0.345149 0.442344 0.092 Uiso 0.62 1 calc R U P G 1
H1B_1301 H 0.418607 0.331800 0.484397 0.092 Uiso 0.62 1 calc R U P G 1
C2_1301 C 0.4059(3) 0.2672(6) 0.4538(5) 0.077(2) Uani 0.62 1 d D U P G 1
H2A_1301 H 0.429862 0.253373 0.463855 0.092 Uiso 0.62 1 calc R U P G 1
H2B_1301 H 0.404795 0.262530 0.426731 0.092 Uiso 0.62 1 calc R U P G 1
C3_1301 C 0.3731(4) 0.2396(5) 0.4714(5) 0.078(2) Uani 0.62 1 d D U P G 1
H3A_1301 H 0.364525 0.209393 0.456138 0.093 Uiso 0.62 1 calc R U P G 1
H3B_1301 H 0.380470 0.226531 0.496321 0.093 Uiso 0.62 1 calc R U P G 1
C4_1301 C 0.3432(4) 0.2794(7) 0.4737(5) 0.078(2) Uani 0.62 1 d D U P G 1
H4A_1301 H 0.325675 0.276899 0.452093 0.094 Uiso 0.62 1 calc R U P G 1
H4B_1301 H 0.329169 0.274616 0.496390 0.094 Uiso 0.62 1 calc R U P G 1
C1_1302 C 0.3887(12) 0.3200(18) 0.4875(16) 0.078(2) Uani 0.17 1 d D U P G 2
H1A_1302 H 0.385069 0.316742 0.514269 0.093 Uiso 0.17 1 calc R U P G 2
H1B_1302 H 0.406704 0.348756 0.483848 0.093 Uiso 0.17 1 calc R U P G 2
C2_1302 C 0.4049(11) 0.270(2) 0.4739(16) 0.078(2) Uani 0.17 1 d D U P G 2
H2A_1302 H 0.409678 0.244667 0.494287 0.094 Uiso 0.17 1 calc R U P G 2
H2B_1302 H 0.428357 0.276281 0.461118 0.094 Uiso 0.17 1 calc R U P G 2
C3_1302 C 0.3745(11) 0.251(2) 0.4476(16) 0.078(2) Uani 0.17 1 d D U P G 2
H3A_1302 H 0.380392 0.259822 0.421945 0.094 Uiso 0.17 1 calc R U P G 2
H3B_1302 H 0.371798 0.212215 0.449493 0.094 Uiso 0.17 1 calc R U P G 2
C4_1302 C 0.3404(10) 0.277(2) 0.4580(17) 0.078(3) Uani 0.17 1 d D U P G 2
H4A_1302 H 0.327136 0.257867 0.477320 0.093 Uiso 0.17 1 calc R U P G 2
H4B_1302 H 0.323313 0.284596 0.436704 0.093 Uiso 0.17 1 calc R U P G 2
C1_1303 C 0.3628(10) 0.2836(16) 0.4899(10) 0.078(2) Uani 0.21 1 d D U P G 3
H1A_1303 H 0.338107 0.266501 0.486854 0.093 Uiso 0.21 1 calc R U P G 3
H1B_1303 H 0.369550 0.286103 0.516489 0.093 Uiso 0.21 1 calc R U P G 3
C2_1303 C 0.3917(13) 0.2538(16) 0.4697(11) 0.078(2) Uani 0.21 1 d D U P G 3
H2A_1303 H 0.383983 0.216837 0.465472 0.094 Uiso 0.21 1 calc R U P G 3
H2B_1303 H 0.415933 0.254324 0.483463 0.094 Uiso 0.21 1 calc R U P G 3
C3_1303 C 0.3935(11) 0.2837(14) 0.4336(9) 0.078(3) Uani 0.21 1 d D U P G 3
H3A_1303 H 0.418924 0.282456 0.424069 0.094 Uiso 0.21 1 calc R U P G 3
H3B_1303 H 0.375869 0.268852 0.414823 0.094 Uiso 0.21 1 calc R U P G 3
C4_1303 C 0.3833(10) 0.3374(12) 0.4427(11) 0.079(3) Uani 0.21 1 d D U P G 3
H4A_1303 H 0.405601 0.359273 0.448072 0.094 Uiso 0.21 1 calc R U P G 3
H4B_1303 H 0.368170 0.353774 0.422521 0.094 Uiso 0.21 1 calc R U P G 3
O1_14 O 0.28093(15) 0.4088(2) 0.61718(15) 0.0745(15) Uani 1 1 d . U . . .
C1_1401 C 0.3081(4) 0.4490(6) 0.6108(4) 0.088(2) Uani 0.57 1 d D U P H 1
H1A_1401 H 0.302394 0.466367 0.586901 0.105 Uiso 0.57 1 calc R U P H 1
H1B_1401 H 0.333137 0.432940 0.609807 0.105 Uiso 0.57 1 calc R U P H 1
C2_1401 C 0.3079(5) 0.4874(7) 0.6401(5) 0.089(2) Uani 0.57 1 d D U P H 1
H2A_1401 H 0.306302 0.523324 0.629579 0.107 Uiso 0.57 1 calc R U P H 1
H2B_1401 H 0.331080 0.484810 0.655507 0.107 Uiso 0.57 1 calc R U P H 1
C3_1401 C 0.2745(5) 0.4766(7) 0.6631(5) 0.093(3) Uani 0.57 1 d D U P H 1
H3A_1401 H 0.282286 0.467140 0.688686 0.112 Uiso 0.57 1 calc R U P H 1
H3B_1401 H 0.257860 0.507598 0.663672 0.112 Uiso 0.57 1 calc R U P H 1
C4_1401 C 0.2556(4) 0.4312(6) 0.6439(4) 0.085(2) Uani 0.57 1 d D U P H 1
H4A_1401 H 0.248946 0.404171 0.662065 0.102 Uiso 0.57 1 calc R U P H 1
H4B_1401 H 0.232444 0.443376 0.630941 0.102 Uiso 0.57 1 calc R U P H 1
C1_1402 C 0.3079(6) 0.4125(7) 0.6426(6) 0.088(3) Uani 0.43 1 d D U P H 2
H1A_1402 H 0.332515 0.408677 0.631564 0.106 Uiso 0.43 1 calc R U P H 2
H1B_1402 H 0.305334 0.385142 0.661732 0.106 Uiso 0.43 1 calc R U P H 2
C2_1402 C 0.3037(7) 0.4657(8) 0.6586(6) 0.091(3) Uani 0.43 1 d D U P H 2
H2A_1402 H 0.327926 0.484260 0.659259 0.109 Uiso 0.43 1 calc R U P H 2
H2B_1402 H 0.295081 0.463004 0.684100 0.109 Uiso 0.43 1 calc R U P H 2
C3_1402 C 0.2758(6) 0.4952(8) 0.6349(6) 0.090(3) Uani 0.43 1 d D U P H 2
H3A_1402 H 0.251915 0.498835 0.647274 0.108 Uiso 0.43 1 calc R U P H 2
H3B_1402 H 0.285194 0.530496 0.628564 0.108 Uiso 0.43 1 calc R U P H 2
C4_1402 C 0.2719(6) 0.4617(8) 0.6022(5) 0.085(3) Uani 0.43 1 d D U P H 2
H4A_1402 H 0.289477 0.472243 0.583190 0.102 Uiso 0.43 1 calc R U P H 2
H4B_1402 H 0.246197 0.463000 0.591454 0.102 Uiso 0.43 1 calc R U P H 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Be1_1 O1_9 1.708(13) . ?
Be1_1 N1_141 1.73(3) . ?
Be1_1 C1_111 1.78(4) . ?
Be1_1 N1_112 1.78(4) . ?
Be1_1 C1_3 1.782(14) . ?
Be1_1 C1_142 1.87(5) . ?
Be2_1 N1_122 1.69(4) . ?
Be2_1 O1_10 1.717(12) . ?
Be2_1 C1_4 1.752(14) . ?
Be2_1 C1_112 1.80(5) . ?
Be2_1 N1_111 1.81(3) . ?
Be2_1 C1_121 1.84(4) . ?
Be3_1 N1_132 1.71(4) . ?
Be3_1 O1_11 1.725(14) . ?
Be3_1 N1_121 1.75(3) . ?
Be3_1 C1_5 1.764(15) . ?
Be3_1 C1_131 1.86(4) . ?
Be3_1 C1_122 1.89(5) . ?
Be4_1 N1_142 1.71(5) . ?
Be4_1 O1_12 1.719(12) . ?
Be4_1 N1_131 1.72(4) . ?
Be4_1 C1_61 1.748(16) . ?
Be4_1 C1_62 1.81(6) . ?
Be4_1 C1_141 1.84(4) . ?
Be4_1 C1_132 1.86(5) . ?
C1_111 N1_111 1.146(19) . ?
C1_112 N1_112 1.14(2) . ?
C1_121 N1_121 1.145(18) . ?
C1_122 N1_122 1.14(2) . ?
C1_131 N1_131 1.136(19) . ?
C1_132 N1_132 1.13(2) . ?
C1_141 N1_141 1.154(17) . ?
C1_142 N1_142 1.14(2) . ?
Be1_2 N1_221 1.73(3) 2_556 ?
Be1_2 O1_13 1.738(13) . ?
Be1_2 N1_212 1.77(5) . ?
Be1_2 C1_7 1.771(14) . ?
Be1_2 C1_211 1.81(7) . ?
Be1_2 C1_222 1.90(5) 2_556 ?
Be2_2 N1_222 1.69(4) . ?
Be2_2 C1_81 1.71(3) . ?
Be2_2 O1_14 1.748(13) . ?
Be2_2 N1_211 1.77(6) . ?
Be2_2 C1_82 1.80(5) . ?
Be2_2 C1_212 1.84(6) . ?
Be2_2 C1_221 1.86(4) . ?
C1_211 N1_211 1.14(2) . ?
C1_212 N1_212 1.14(2) . ?
C1_221 N1_221 1.135(17) . ?
C1_222 N1_222 1.13(2) . ?
N1_3 C9_3 1.429(10) . ?
N1_3 C4_3 1.479(10) . ?
N1_3 C1_3 1.484(8) . ?
C1_3 C2_3 1.546(11) . ?
C2_3 C5_3 1.516(10) . ?
C2_3 C6_3 1.531(11) . ?
C2_3 C3_3 1.552(11) . ?
C3_3 C4_3 1.535(10) . ?
C4_3 C7_3 1.522(11) . ?
C4_3 C8_3 1.561(11) . ?
C9_3 C10_3 1.401(11) . ?
C9_3 C14_3 1.422(11) . ?
C10_3 C11_3 1.416(12) . ?
C10_3 C15_3 1.498(12) . ?
C11_3 C12_3 1.401(13) . ?
C12_3 C13_3 1.338(12) . ?
C13_3 C14_3 1.380(11) . ?
C14_3 C18_3 1.526(11) . ?
C15_3 C17_3 1.521(11) . ?
C15_3 C16_3 1.562(12) . ?
C18_3 C20_3 1.537(12) . ?
C18_3 C19_3 1.546(11) . ?
N1_4 C9_4 1.414(9) . ?
N1_4 C4_4 1.484(10) . ?
N1_4 C1_4 1.513(10) . ?
C1_4 C2_4 1.580(12) . ?
C2_4 C6_4 1.501(12) . ?
C2_4 C3_4 1.530(12) . ?
C2_4 C5_4 1.534(10) . ?
C3_4 C4_4 1.531(12) . ?
C4_4 C8_4 1.529(11) . ?
C4_4 C7_4 1.529(11) . ?
C9_4 C10_4 1.409(11) . ?
C9_4 C14_4 1.424(12) . ?
C10_4 C11_4 1.390(12) . ?
C10_4 C15_4 1.532(13) . ?
C11_4 C12_4 1.368(13) . ?
C12_4 C13_4 1.405(13) . ?
C13_4 C14_4 1.409(11) . ?
C14_4 C18_4 1.518(11) . ?
C15_4 C17_4 1.531(12) . ?
C15_4 C16_4 1.566(12) . ?
C18_4 C19_4 1.531(12) . ?
C18_4 C20_4 1.535(13) . ?
N1_5 C9_5 1.440(10) . ?
N1_5 C4_5 1.501(11) . ?
N1_5 C1_5 1.511(9) . ?
C1_5 C2_5 1.567(12) . ?
C2_5 C5_5 1.518(10) . ?
C2_5 C6_5 1.539(12) . ?
C2_5 C3_5 1.546(11) . ?
C3_5 C4_5 1.532(10) . ?
C4_5 C7_5 1.533(11) . ?
C4_5 C8_5 1.549(12) . ?
C9_5 C10_5 1.377(11) . ?
C9_5 C14_5 1.422(11) . ?
C10_5 C11_5 1.421(12) . ?
C10_5 C15_5 1.518(11) . ?
C11_5 C12_5 1.377(13) . ?
C12_5 C13_5 1.338(13) . ?
C13_5 C14_5 1.404(12) . ?
C14_5 C18_5 1.503(12) . ?
C15_5 C17_5 1.531(12) . ?
C15_5 C16_5 1.534(12) . ?
C18_5 C19_5 1.544(11) . ?
C18_5 C20_5 1.556(13) . ?
N1_61 C9_61 1.447(7) . ?
N1_61 C4_61 1.463(11) . ?
N1_61 C1_61 1.495(11) . ?
C1_61 C2_61 1.593(12) . ?
C2_61 C6_61 1.507(10) . ?
C2_61 C3_61 1.521(12) . ?
C2_61 C5_61 1.554(13) . ?
C3_61 C4_61 1.530(13) . ?
C4_61 C8_61 1.541(11) . ?
C4_61 C7_61 1.557(11) . ?
C9_61 C10_61 1.3900 . ?
C9_61 C14_61 1.3900 . ?
C10_61 C11_61 1.3900 . ?
C10_61 C15_61 1.543(9) . ?
C11_61 C12_61 1.3900 . ?
C12_61 C13_61 1.3900 . ?
C13_61 C14_61 1.3900 . ?
C14_61 C18_61 1.531(10) . ?
C15_61 C17_61 1.508(13) . ?
C15_61 C16_61 1.537(12) . ?
C18_61 C19_61 1.529(11) . ?
C18_61 C20_61 1.529(12) . ?
N1_62 C9_62 1.45(2) . ?
N1_62 C4_62 1.47(2) . ?
N1_62 C1_62 1.51(2) . ?
C1_62 C2_62 1.58(2) . ?
C2_62 C6_62 1.50(2) . ?
C2_62 C3_62 1.52(2) . ?
C2_62 C5_62 1.56(3) . ?
C3_62 C4_62 1.52(3) . ?
C4_62 C8_62 1.55(2) . ?
C4_62 C7_62 1.56(3) . ?
C9_62 C10_62 1.3900 . ?
C9_62 C14_62 1.3900 . ?
C10_62 C11_62 1.3900 . ?
C10_62 C15_62 1.52(2) . ?
C11_62 C12_62 1.3900 . ?
C12_62 C13_62 1.3900 . ?
C13_62 C14_62 1.3900 . ?
C14_62 C18_62 1.54(2) . ?
C15_62 C16_62 1.52(3) . ?
C15_62 C17_62 1.53(3) . ?
C18_62 C19_62 1.53(3) . ?
C18_62 C20_62 1.54(3) . ?
N1_7 C9_7 1.444(9) . ?
N1_7 C4_7 1.481(11) . ?
N1_7 C1_7 1.499(9) . ?
C1_7 C2_7 1.541(10) . ?
C2_7 C3_7 1.522(10) . ?
C2_7 C6_7 1.529(11) . ?
C2_7 C5_7 1.555(11) . ?
C3_7 C4_7 1.518(10) . ?
C4_7 C8_7 1.554(11) . ?
C4_7 C7_7 1.560(13) . ?
C9_7 C14_7 1.389(11) . ?
C9_7 C10_7 1.423(11) . ?
C10_7 C11_7 1.419(11) . ?
C10_7 C15_7 1.537(12) . ?
C11_7 C12_7 1.368(12) . ?
C12_7 C13_7 1.374(12) . ?
C13_7 C14_7 1.416(11) . ?
C14_7 C18_7 1.490(12) . ?
C15_7 C17_7 1.532(11) . ?
C15_7 C16_7 1.559(12) . ?
C18_7 C20_7 1.522(12) . ?
C18_7 C19_7 1.553(11) . ?
N1_81 C9_81 1.453(12) . ?
N1_81 C4_81 1.472(15) . ?
N1_81 C1_81 1.518(14) . ?
C1_81 C2_81 1.556(15) . ?
C2_81 C6_81 1.504(15) . ?
C2_81 C3_81 1.530(15) . ?
C2_81 C5_81 1.557(16) . ?
C3_81 C4_81 1.502(15) . ?
C4_81 C7_81 1.550(13) . ?
C4_81 C8_81 1.553(15) . ?
C9_81 C10_81 1.3900 . ?
C9_81 C14_81 1.3900 . ?
C10_81 C11_81 1.3900 . ?
C10_81 C15_81 1.522(10) . ?
C11_81 C12_81 1.3900 . ?
C12_81 C13_81 1.3900 . ?
C13_81 C14_81 1.3900 . ?
C14_81 C18_81 1.536(13) . ?
C15_81 C16_81 1.513(16) . ?
C15_81 C17_81 1.553(15) . ?
C18_81 C19_81 1.518(14) . ?
C18_81 C20_81 1.566(16) . ?
N1_82 C9_82 1.441(19) . ?
N1_82 C4_82 1.47(2) . ?
N1_82 C1_82 1.51(2) . ?
C1_82 C2_82 1.57(2) . ?
C2_82 C6_82 1.51(2) . ?
C2_82 C3_82 1.53(2) . ?
C2_82 C5_82 1.54(2) . ?
C3_82 C4_82 1.51(2) . ?
C4_82 C8_82 1.53(2) . ?
C4_82 C7_82 1.55(2) . ?
C9_82 C10_82 1.3900 . ?
C9_82 C14_82 1.3900 . ?
C10_82 C11_82 1.3900 . ?
C10_82 C15_82 1.531(19) . ?
C11_82 C12_82 1.3900 . ?
C12_82 C13_82 1.3900 . ?
C13_82 C14_82 1.3900 . ?
C14_82 C18_82 1.56(2) . ?
C15_82 C16_82 1.50(2) . ?
C15_82 C17_82 1.53(2) . ?
C18_82 C19_82 1.53(2) . ?
C18_82 C20_82 1.56(2) . ?
O1_9 C1_92 1.27(3) . ?
O1_9 C4_91 1.38(2) . ?
O1_9 C1_91 1.508(17) . ?
O1_9 C4_92 1.59(4) . ?
C1_91 C2_91 1.478(16) . ?
C2_91 C3_91 1.480(15) . ?
C3_91 C4_91 1.490(16) . ?
C1_92 C2_92 1.48(2) . ?
C2_92 C3_92 1.49(2) . ?
C3_92 C4_92 1.49(2) . ?
O1_10 C1_1002 1.42(4) . ?
O1_10 C4_1001 1.43(2) . ?
O1_10 C4_1002 1.47(3) . ?
O1_10 C1_1001 1.49(3) . ?
C1_1001 C2_1001 1.512(17) . ?
C2_1001 C3_1001 1.468(16) . ?
C3_1001 C4_1001 1.471(18) . ?
C1_1002 C2_1002 1.50(2) . ?
C2_1002 C3_1002 1.501(18) . ?
C3_1002 C4_1002 1.468(18) . ?
O1_11 C4_1101 1.363(16) . ?
O1_11 C1_1102 1.46(4) . ?
O1_11 C4_1102 1.48(3) . ?
O1_11 C1_1101 1.54(2) . ?
C1_1101 C2_1101 1.487(16) . ?
C2_1101 C3_1101 1.513(15) . ?
C3_1101 C4_1101 1.486(15) . ?
C1_1102 C2_1102 1.49(2) . ?
C2_1102 C3_1102 1.55(2) . ?
C3_1102 C4_1102 1.47(2) . ?
O1_12 C1_1201 1.443(14) . ?
O1_12 C4_1201 1.456(11) . ?
O1_12 C4_1202 1.48(7) . ?
O1_12 C1_1202 1.59(8) . ?
C1_1201 C2_1201 1.480(11) . ?
C2_1201 C3_1201 1.504(12) . ?
C3_1201 C4_1201 1.495(13) . ?
C1_1202 C2_1202 1.49(2) . ?
C2_1202 C3_1202 1.52(2) . ?
C3_1202 C4_1202 1.49(2) . ?
O1_13 C1_1302 1.08(4) . ?
O1_13 C1_1303 1.33(4) . ?
O1_13 C4_1303 1.40(4) . ?
O1_13 C1_1301 1.474(14) . ?
O1_13 C4_1301 1.478(17) . ?
O1_13 C4_1302 1.68(5) . ?
C1_1301 C2_1301 1.461(16) . ?
C2_1301 C3_1301 1.533(15) . ?
C3_1301 C4_1301 1.483(15) . ?
C1_1302 C2_1302 1.49(2) . ?
C2_1302 C3_1302 1.51(2) . ?
C3_1302 C4_1302 1.46(2) . ?
C1_1303 C2_1303 1.50(2) . ?
C2_1303 C3_1303 1.52(2) . ?
C3_1303 C4_1303 1.45(2) . ?
O1_14 C1_1402 1.319(18) . ?
O1_14 C1_1401 1.440(16) . ?
O1_14 C4_1401 1.470(17) . ?
O1_14 C4_1402 1.49(2) . ?
C1_1401 C2_1401 1.444(16) . ?
C2_1401 C3_1401 1.515(17) . ?
C3_1401 C4_1401 1.499(16) . ?
C1_1402 C2_1402 1.481(19) . ?
C2_1402 C3_1402 1.499(18) . ?
C3_1402 C4_1402 1.464(19) . ?

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
O1_9 Be1_1 N1_141 101.6(12) . . ?
O1_9 Be1_1 C1_111 100.3(17) . . ?
N1_141 Be1_1 C1_111 101(2) . . ?
O1_9 Be1_1 N1_112 105.3(16) . . ?
O1_9 Be1_1 C1_3 114.6(7) . . ?
N1_141 Be1_1 C1_3 116.4(12) . . ?
C1_111 Be1_1 C1_3 119.7(16) . . ?
N1_112 Be1_1 C1_3 114.2(15) . . ?
O1_9 Be1_1 C1_142 107(2) . . ?
N1_112 Be1_1 C1_142 103(3) . . ?
C1_3 Be1_1 C1_142 112(2) . . ?
N1_122 Be2_1 O1_10 104(2) . . ?
N1_122 Be2_1 C1_4 118(2) . . ?
O1_10 Be2_1 C1_4 114.2(6) . . ?
N1_122 Be2_1 C1_112 100(3) . . ?
O1_10 Be2_1 C1_112 104(2) . . ?
C1_4 Be2_1 C1_112 114(3) . . ?
O1_10 Be2_1 N1_111 100.5(16) . . ?
C1_4 Be2_1 N1_111 114.9(19) . . ?
O1_10 Be2_1 C1_121 103(2) . . ?
C1_4 Be2_1 C1_121 120(2) . . ?
N1_111 Be2_1 C1_121 102(2) . . ?
N1_132 Be3_1 O1_11 102(3) . . ?
O1_11 Be3_1 N1_121 102.6(18) . . ?
N1_132 Be3_1 C1_5 118(3) . . ?
O1_11 Be3_1 C1_5 114.9(7) . . ?
N1_121 Be3_1 C1_5 114.4(17) . . ?
O1_11 Be3_1 C1_131 102(3) . . ?
N1_121 Be3_1 C1_131 103(3) . . ?
C1_5 Be3_1 C1_131 118(3) . . ?
N1_132 Be3_1 C1_122 100(3) . . ?
O1_11 Be3_1 C1_122 102(3) . . ?
C1_5 Be3_1 C1_122 117(2) . . ?
N1_142 Be4_1 O1_12 101(2) . . ?
O1_12 Be4_1 N1_131 101.0(19) . . ?
O1_12 Be4_1 C1_61 113.0(6) . . ?
N1_131 Be4_1 C1_61 119(2) . . ?
N1_142 Be4_1 C1_62 116(3) . . ?
O1_12 Be4_1 C1_62 123.8(17) . . ?
O1_12 Be4_1 C1_141 103.8(17) . . ?
N1_131 Be4_1 C1_141 102(2) . . ?
C1_61 Be4_1 C1_141 116.4(18) . . ?
N1_142 Be4_1 C1_132 101(3) . . ?
O1_12 Be4_1 C1_132 103(2) . . ?
C1_62 Be4_1 C1_132 109(3) . . ?
N1_111 C1_111 Be1_1 169(5) . . ?
C1_111 N1_111 Be2_1 167(5) . . ?
N1_112 C1_112 Be2_1 173(8) . . ?
C1_112 N1_112 Be1_1 165(6) . . ?
N1_121 C1_121 Be2_1 176(5) . . ?
C1_121 N1_121 Be3_1 169(4) . . ?
N1_122 C1_122 Be3_1 175(6) . . ?
C1_122 N1_122 Be2_1 170(5) . . ?
N1_131 C1_131 Be3_1 175(5) . . ?
C1_131 N1_131 Be4_1 172(4) . . ?
N1_132 C1_132 Be4_1 176(5) . . ?
C1_132 N1_132 Be3_1 173(5) . . ?
N1_141 C1_141 Be4_1 174(4) . . ?
C1_141 N1_141 Be1_1 169(3) . . ?
N1_142 C1_142 Be1_1 174(5) . . ?
C1_142 N1_142 Be4_1 169(5) . . ?
N1_221 Be1_2 O1_13 97.5(14) 2_556 . ?
O1_13 Be1_2 N1_212 102(2) . . ?
N1_221 Be1_2 C1_7 117.7(13) 2_556 . ?
O1_13 Be1_2 C1_7 116.4(7) . . ?
N1_212 Be1_2 C1_7 117(2) . . ?
N1_221 Be1_2 C1_211 99(2) 2_556 . ?
O1_13 Be1_2 C1_211 103(3) . . ?
C1_7 Be1_2 C1_211 119(3) . . ?
N1_221 Be1_2 C1_222 6(3) 2_556 2_556 ?
O1_13 Be1_2 C1_222 103(2) . 2_556 ?
N1_212 Be1_2 C1_222 104(3) . 2_556 ?
C1_7 Be1_2 C1_222 113(2) . 2_556 ?
C1_211 Be1_2 C1_222 100(3) . 2_556 ?
N1_222 Be2_2 O1_14 103(2) . . ?
C1_81 Be2_2 O1_14 114.0(10) . . ?
C1_81 Be2_2 N1_211 117(3) . . ?
O1_14 Be2_2 N1_211 103(3) . . ?
N1_222 Be2_2 C1_82 121(3) . . ?
O1_14 Be2_2 C1_82 119.0(14) . . ?
N1_222 Be2_2 C1_212 100(3) . . ?
O1_14 Be2_2 C1_212 100(3) . . ?
C1_82 Be2_2 C1_212 111(3) . . ?
C1_81 Be2_2 C1_221 118(2) . . ?
O1_14 Be2_2 C1_221 104(2) . . ?
N1_211 Be2_2 C1_221 99(3) . . ?
N1_211 C1_211 Be1_2 177(6) . . ?
C1_211 N1_211 Be2_2 173(4) . . ?
N1_212 C1_212 Be2_2 171(5) . . ?
C1_212 N1_212 Be1_2 172(3) . . ?
N1_221 C1_221 Be2_2 171(4) . . ?
C1_221 N1_221 Be1_2 172(3) . 2_556 ?
C1_222 N1_222 Be2_2 175(5) . . ?
C9_3 N1_3 C4_3 122.4(6) . . ?
C9_3 N1_3 C1_3 117.3(6) . . ?
C4_3 N1_3 C1_3 112.5(6) . . ?
N1_3 C1_3 C2_3 105.9(6) . . ?
N1_3 C1_3 Be1_1 114.6(6) . . ?
C2_3 C1_3 Be1_1 117.3(7) . . ?
C5_3 C2_3 C6_3 108.1(6) . . ?
C5_3 C2_3 C1_3 109.5(7) . . ?
C6_3 C2_3 C1_3 114.7(7) . . ?
C5_3 C2_3 C3_3 110.9(7) . . ?
C6_3 C2_3 C3_3 110.9(7) . . ?
C1_3 C2_3 C3_3 102.6(6) . . ?
C4_3 C3_3 C2_3 106.9(7) . . ?
N1_3 C4_3 C7_3 114.4(7) . . ?
N1_3 C4_3 C3_3 103.0(6) . . ?
C7_3 C4_3 C3_3 112.1(7) . . ?
N1_3 C4_3 C8_3 112.5(7) . . ?
C7_3 C4_3 C8_3 106.4(7) . . ?
C3_3 C4_3 C8_3 108.4(7) . . ?
C10_3 C9_3 C14_3 119.3(8) . . ?
C10_3 C9_3 N1_3 122.1(7) . . ?
C14_3 C9_3 N1_3 118.6(7) . . ?
C9_3 C10_3 C11_3 117.5(8) . . ?
C9_3 C10_3 C15_3 125.2(9) . . ?
C11_3 C10_3 C15_3 117.3(8) . . ?
C12_3 C11_3 C10_3 121.8(9) . . ?
C13_3 C12_3 C11_3 119.0(10) . . ?
C12_3 C13_3 C14_3 122.2(9) . . ?
C13_3 C14_3 C9_3 120.0(8) . . ?
C13_3 C14_3 C18_3 118.9(8) . . ?
C9_3 C14_3 C18_3 121.2(8) . . ?
C10_3 C15_3 C17_3 114.4(8) . . ?
C10_3 C15_3 C16_3 111.2(7) . . ?
C17_3 C15_3 C16_3 108.2(8) . . ?
C14_3 C18_3 C20_3 112.3(8) . . ?
C14_3 C18_3 C19_3 108.5(7) . . ?
C20_3 C18_3 C19_3 111.6(7) . . ?
C9_4 N1_4 C4_4 124.1(6) . . ?
C9_4 N1_4 C1_4 114.6(6) . . ?
C4_4 N1_4 C1_4 113.4(7) . . ?
N1_4 C1_4 C2_4 104.0(7) . . ?
N1_4 C1_4 Be2_1 113.5(7) . . ?
C2_4 C1_4 Be2_1 119.2(6) . . ?
C6_4 C2_4 C3_4 111.3(8) . . ?
C6_4 C2_4 C5_4 108.7(7) . . ?
C3_4 C2_4 C5_4 110.0(7) . . ?
C6_4 C2_4 C1_4 109.9(7) . . ?
C3_4 C2_4 C1_4 103.9(7) . . ?
C5_4 C2_4 C1_4 113.0(7) . . ?
C2_4 C3_4 C4_4 108.9(7) . . ?
N1_4 C4_4 C8_4 112.4(7) . . ?
N1_4 C4_4 C7_4 111.3(7) . . ?
C8_4 C4_4 C7_4 107.8(8) . . ?
N1_4 C4_4 C3_4 102.3(7) . . ?
C8_4 C4_4 C3_4 113.4(8) . . ?
C7_4 C4_4 C3_4 109.6(7) . . ?
C10_4 C9_4 N1_4 124.0(8) . . ?
C10_4 C9_4 C14_4 119.1(8) . . ?
N1_4 C9_4 C14_4 116.9(7) . . ?
C11_4 C10_4 C9_4 120.0(10) . . ?
C11_4 C10_4 C15_4 116.4(8) . . ?
C9_4 C10_4 C15_4 123.6(8) . . ?
C12_4 C11_4 C10_4 120.6(9) . . ?
C11_4 C12_4 C13_4 121.6(9) . . ?
C12_4 C13_4 C14_4 118.8(10) . . ?
C13_4 C14_4 C9_4 119.8(8) . . ?
C13_4 C14_4 C18_4 117.3(9) . . ?
C9_4 C14_4 C18_4 122.9(7) . . ?
C17_4 C15_4 C10_4 112.2(9) . . ?
C17_4 C15_4 C16_4 110.0(7) . . ?
C10_4 C15_4 C16_4 110.1(8) . . ?
C14_4 C18_4 C19_4 111.4(7) . . ?
C14_4 C18_4 C20_4 111.1(8) . . ?
C19_4 C18_4 C20_4 110.9(8) . . ?
C9_5 N1_5 C4_5 123.3(6) . . ?
C9_5 N1_5 C1_5 115.9(6) . . ?
C4_5 N1_5 C1_5 112.9(6) . . ?
N1_5 C1_5 C2_5 104.1(6) . . ?
N1_5 C1_5 Be3_1 115.2(6) . . ?
C2_5 C1_5 Be3_1 118.5(7) . . ?
C5_5 C2_5 C6_5 107.9(7) . . ?
C5_5 C2_5 C3_5 110.1(7) . . ?
C6_5 C2_5 C3_5 110.6(7) . . ?
C5_5 C2_5 C1_5 110.8(7) . . ?
C6_5 C2_5 C1_5 113.3(7) . . ?
C3_5 C2_5 C1_5 104.0(6) . . ?
C4_5 C3_5 C2_5 107.5(7) . . ?
N1_5 C4_5 C3_5 102.7(6) . . ?
N1_5 C4_5 C7_5 113.0(7) . . ?
C3_5 C4_5 C7_5 111.7(7) . . ?
N1_5 C4_5 C8_5 112.0(7) . . ?
C3_5 C4_5 C8_5 111.0(7) . . ?
C7_5 C4_5 C8_5 106.5(7) . . ?
C10_5 C9_5 C14_5 120.1(8) . . ?
C10_5 C9_5 N1_5 122.3(7) . . ?
C14_5 C9_5 N1_5 117.6(8) . . ?
C9_5 C10_5 C11_5 118.5(8) . . ?
C9_5 C10_5 C15_5 126.6(8) . . ?
C11_5 C10_5 C15_5 114.9(8) . . ?
C12_5 C11_5 C10_5 121.1(9) . . ?
C13_5 C12_5 C11_5 119.8(10) . . ?
C12_5 C13_5 C14_5 122.2(9) . . ?
C13_5 C14_5 C9_5 118.1(9) . . ?
C13_5 C14_5 C18_5 118.5(8) . . ?
C9_5 C14_5 C18_5 123.4(9) . . ?
C10_5 C15_5 C17_5 112.2(7) . . ?
C10_5 C15_5 C16_5 112.5(8) . . ?
C17_5 C15_5 C16_5 109.6(8) . . ?
C14_5 C18_5 C19_5 109.7(8) . . ?
C14_5 C18_5 C20_5 113.5(9) . . ?
C19_5 C18_5 C20_5 110.0(7) . . ?
C9_61 N1_61 C4_61 121.9(7) . . ?
C9_61 N1_61 C1_61 116.4(6) . . ?
C4_61 N1_61 C1_61 113.6(7) . . ?
N1_61 C1_61 C2_61 103.8(7) . . ?
N1_61 C1_61 Be4_1 114.5(9) . . ?
C2_61 C1_61 Be4_1 118.2(7) . . ?
C6_61 C2_61 C3_61 110.8(8) . . ?
C6_61 C2_61 C5_61 108.2(8) . . ?
C3_61 C2_61 C5_61 110.4(8) . . ?
C6_61 C2_61 C1_61 113.4(8) . . ?
C3_61 C2_61 C1_61 103.4(7) . . ?
C5_61 C2_61 C1_61 110.5(8) . . ?
C2_61 C3_61 C4_61 108.1(8) . . ?
N1_61 C4_61 C3_61 102.6(8) . . ?
N1_61 C4_61 C8_61 113.0(7) . . ?
C3_61 C4_61 C8_61 112.9(8) . . ?
N1_61 C4_61 C7_61 110.0(8) . . ?
C3_61 C4_61 C7_61 112.1(7) . . ?
C8_61 C4_61 C7_61 106.4(8) . . ?
C10_61 C9_61 C14_61 120.0 . . ?
C10_61 C9_61 N1_61 117.4(5) . . ?
C14_61 C9_61 N1_61 122.6(5) . . ?
C9_61 C10_61 C11_61 120.0 . . ?
C9_61 C10_61 C15_61 124.0(5) . . ?
C11_61 C10_61 C15_61 116.0(5) . . ?
C12_61 C11_61 C10_61 120.0 . . ?
C13_61 C12_61 C11_61 120.0 . . ?
C12_61 C13_61 C14_61 120.0 . . ?
C13_61 C14_61 C9_61 120.0 . . ?
C13_61 C14_61 C18_61 114.4(4) . . ?
C9_61 C14_61 C18_61 125.4(4) . . ?
C17_61 C15_61 C16_61 110.7(9) . . ?
C17_61 C15_61 C10_61 112.9(8) . . ?
C16_61 C15_61 C10_61 110.8(7) . . ?
C19_61 C18_61 C20_61 109.2(7) . . ?
C19_61 C18_61 C14_61 111.8(8) . . ?
C20_61 C18_61 C14_61 112.3(8) . . ?
C9_62 N1_62 C4_62 121(3) . . ?
C9_62 N1_62 C1_62 114(3) . . ?
C4_62 N1_62 C1_62 113(2) . . ?
N1_62 C1_62 C2_62 103(2) . . ?
N1_62 C1_62 Be4_1 108(3) . . ?
C2_62 C1_62 Be4_1 121(3) . . ?
C6_62 C2_62 C3_62 112(3) . . ?
C6_62 C2_62 C5_62 106(3) . . ?
C3_62 C2_62 C5_62 110(3) . . ?
C6_62 C2_62 C1_62 114(3) . . ?
C3_62 C2_62 C1_62 104(2) . . ?
C5_62 C2_62 C1_62 111(3) . . ?
C2_62 C3_62 C4_62 107(2) . . ?
N1_62 C4_62 C3_62 105(2) . . ?
N1_62 C4_62 C8_62 116(3) . . ?
C3_62 C4_62 C8_62 113(3) . . ?
N1_62 C4_62 C7_62 110(3) . . ?
C3_62 C4_62 C7_62 107(3) . . ?
C8_62 C4_62 C7_62 106(3) . . ?
C10_62 C9_62 C14_62 120.0 . . ?
C10_62 C9_62 N1_62 118(2) . . ?
C14_62 C9_62 N1_62 122(2) . . ?
C11_62 C10_62 C9_62 120.0 . . ?
C11_62 C10_62 C15_62 116(2) . . ?
C9_62 C10_62 C15_62 124(2) . . ?
C10_62 C11_62 C12_62 120.0 . . ?
C11_62 C12_62 C13_62 120.0 . . ?
C14_62 C13_62 C12_62 120.0 . . ?
C13_62 C14_62 C9_62 120.0 . . ?
C13_62 C14_62 C18_62 120(2) . . ?
C9_62 C14_62 C18_62 120(2) . . ?
C10_62 C15_62 C16_62 113(3) . . ?
C10_62 C15_62 C17_62 113(3) . . ?
C16_62 C15_62 C17_62 111(3) . . ?
C19_62 C18_62 C20_62 111(3) . . ?
C19_62 C18_62 C14_62 109(3) . . ?
C20_62 C18_62 C14_62 113(3) . . ?
C9_7 N1_7 C4_7 122.4(6) . . ?
C9_7 N1_7 C1_7 117.2(7) . . ?
C4_7 N1_7 C1_7 112.8(6) . . ?
N1_7 C1_7 C2_7 104.1(6) . . ?
N1_7 C1_7 Be1_2 117.2(6) . . ?
C2_7 C1_7 Be1_2 117.0(6) . . ?
C3_7 C2_7 C6_7 110.0(7) . . ?
C3_7 C2_7 C1_7 104.1(5) . . ?
C6_7 C2_7 C1_7 111.5(7) . . ?
C3_7 C2_7 C5_7 111.0(7) . . ?
C6_7 C2_7 C5_7 106.7(6) . . ?
C1_7 C2_7 C5_7 113.6(7) . . ?
C4_7 C3_7 C2_7 107.7(7) . . ?
N1_7 C4_7 C3_7 102.7(7) . . ?
N1_7 C4_7 C8_7 114.2(7) . . ?
C3_7 C4_7 C8_7 111.8(8) . . ?
N1_7 C4_7 C7_7 111.8(8) . . ?
C3_7 C4_7 C7_7 109.9(7) . . ?
C8_7 C4_7 C7_7 106.6(8) . . ?
C14_7 C9_7 C10_7 118.8(7) . . ?
C14_7 C9_7 N1_7 119.6(8) . . ?
C10_7 C9_7 N1_7 121.5(7) . . ?
C11_7 C10_7 C9_7 119.0(8) . . ?
C11_7 C10_7 C15_7 116.4(8) . . ?
C9_7 C10_7 C15_7 124.6(7) . . ?
C12_7 C11_7 C10_7 121.6(9) . . ?
C11_7 C12_7 C13_7 119.1(9) . . ?
C12_7 C13_7 C14_7 121.6(9) . . ?
C9_7 C14_7 C13_7 119.8(9) . . ?
C9_7 C14_7 C18_7 122.7(7) . . ?
C13_7 C14_7 C18_7 117.4(8) . . ?
C17_7 C15_7 C10_7 111.0(6) . . ?
C17_7 C15_7 C16_7 108.1(8) . . ?
C10_7 C15_7 C16_7 112.2(8) . . ?
C14_7 C18_7 C20_7 113.0(8) . . ?
C14_7 C18_7 C19_7 111.1(7) . . ?
C20_7 C18_7 C19_7 111.3(7) . . ?
C9_81 N1_81 C4_81 119.9(12) . . ?
C9_81 N1_81 C1_81 117.8(11) . . ?
C4_81 N1_81 C1_81 113.4(11) . . ?
N1_81 C1_81 C2_81 101.7(10) . . ?
N1_81 C1_81 Be2_2 121.4(16) . . ?
C2_81 C1_81 Be2_2 118.5(14) . . ?
C6_81 C2_81 C3_81 110.1(12) . . ?
C6_81 C2_81 C1_81 114.1(12) . . ?
C3_81 C2_81 C1_81 104.3(11) . . ?
C6_81 C2_81 C5_81 107.5(14) . . ?
C3_81 C2_81 C5_81 110.2(12) . . ?
C1_81 C2_81 C5_81 110.6(14) . . ?
C4_81 C3_81 C2_81 108.2(10) . . ?
N1_81 C4_81 C3_81 103.9(10) . . ?
N1_81 C4_81 C7_81 110.2(11) . . ?
C3_81 C4_81 C7_81 108.3(10) . . ?
N1_81 C4_81 C8_81 115.7(11) . . ?
C3_81 C4_81 C8_81 113.2(10) . . ?
C7_81 C4_81 C8_81 105.4(10) . . ?
C10_81 C9_81 C14_81 120.0 . . ?
C10_81 C9_81 N1_81 118.8(9) . . ?
C14_81 C9_81 N1_81 121.1(9) . . ?
C9_81 C10_81 C11_81 120.0 . . ?
C9_81 C10_81 C15_81 124.8(7) . . ?
C11_81 C10_81 C15_81 115.2(7) . . ?
C10_81 C11_81 C12_81 120.0 . . ?
C11_81 C12_81 C13_81 120.0 . . ?
C14_81 C13_81 C12_81 120.0 . . ?
C13_81 C14_81 C9_81 120.0 . . ?
C13_81 C14_81 C18_81 113.4(7) . . ?
C9_81 C14_81 C18_81 126.3(7) . . ?
C16_81 C15_81 C10_81 110.5(9) . . ?
C16_81 C15_81 C17_81 108.8(10) . . ?
C10_81 C15_81 C17_81 113.1(10) . . ?
C19_81 C18_81 C14_81 114.5(11) . . ?
C19_81 C18_81 C20_81 110.9(9) . . ?
C14_81 C18_81 C20_81 112.6(11) . . ?
C9_82 N1_82 C4_82 122(2) . . ?
C9_82 N1_82 C1_82 115(2) . . ?
C4_82 N1_82 C1_82 115.3(17) . . ?
N1_82 C1_82 C2_82 101.8(17) . . ?
N1_82 C1_82 Be2_2 110(3) . . ?
C2_82 C1_82 Be2_2 120(3) . . ?
C6_82 C2_82 C3_82 111(2) . . ?
C6_82 C2_82 C5_82 109(2) . . ?
C3_82 C2_82 C5_82 111(2) . . ?
C6_82 C2_82 C1_82 111(2) . . ?
C3_82 C2_82 C1_82 104.4(18) . . ?
C5_82 C2_82 C1_82 111(3) . . ?
C4_82 C3_82 C2_82 108.1(17) . . ?
N1_82 C4_82 C3_82 102.0(17) . . ?
N1_82 C4_82 C8_82 116(2) . . ?
C3_82 C4_82 C8_82 111(2) . . ?
N1_82 C4_82 C7_82 110(2) . . ?
C3_82 C4_82 C7_82 107.0(19) . . ?
C8_82 C4_82 C7_82 109.5(19) . . ?
C10_82 C9_82 C14_82 120.0 . . ?
C10_82 C9_82 N1_82 117.3(17) . . ?
C14_82 C9_82 N1_82 122.5(17) . . ?
C11_82 C10_82 C9_82 120.0 . . ?
C11_82 C10_82 C15_82 115.8(15) . . ?
C9_82 C10_82 C15_82 124.2(15) . . ?
C10_82 C11_82 C12_82 120.0 . . ?
C11_82 C12_82 C13_82 120.0 . . ?
C14_82 C13_82 C12_82 120.0 . . ?
C13_82 C14_82 C9_82 120.0 . . ?
C13_82 C14_82 C18_82 116.8(13) . . ?
C9_82 C14_82 C18_82 123.2(13) . . ?
C16_82 C15_82 C17_82 115(2) . . ?
C16_82 C15_82 C10_82 107.6(18) . . ?
C17_82 C15_82 C10_82 109(2) . . ?
C19_82 C18_82 C20_82 105.3(19) . . ?
C19_82 C18_82 C14_82 113(2) . . ?
C20_82 C18_82 C14_82 109(2) . . ?
C4_91 O1_9 C1_91 105.4(11) . . ?
C1_92 O1_9 C4_92 106.1(19) . . ?
C1_92 O1_9 Be1_1 134.1(14) . . ?
C4_91 O1_9 Be1_1 125.4(9) . . ?
C1_91 O1_9 Be1_1 117.8(8) . . ?
C4_92 O1_9 Be1_1 116.2(11) . . ?
C2_91 C1_91 O1_9 107.0(11) . . ?
C1_91 C2_91 C3_91 106.4(11) . . ?
C2_91 C3_91 C4_91 102.9(12) . . ?
O1_9 C4_91 C3_91 109.7(13) . . ?
O1_9 C1_92 C2_92 114(2) . . ?
C1_92 C2_92 C3_92 104.9(19) . . ?
C4_92 C3_92 C2_92 105.6(19) . . ?
C3_92 C4_92 O1_9 102.5(19) . . ?
C1_1002 O1_10 C4_1002 107.5(15) . . ?
C4_1001 O1_10 C1_1001 108.0(13) . . ?
C1_1002 O1_10 Be2_1 120.2(11) . . ?
C4_1001 O1_10 Be2_1 116.2(9) . . ?
C4_1002 O1_10 Be2_1 127.8(10) . . ?
C1_1001 O1_10 Be2_1 120.1(10) . . ?
O1_10 C1_1001 C2_1001 102.1(15) . . ?
C3_1001 C2_1001 C1_1001 105.5(15) . . ?
C2_1001 C3_1001 C4_1001 106.5(13) . . ?
O1_10 C4_1001 C3_1001 108.0(14) . . ?
O1_10 C1_1002 C2_1002 106.4(18) . . ?
C1_1002 C2_1002 C3_1002 107.4(17) . . ?
C4_1002 C3_1002 C2_1002 104.6(15) . . ?
C3_1002 C4_1002 O1_10 109.3(17) . . ?
C1_1102 O1_11 C4_1102 104.4(17) . . ?
C4_1101 O1_11 C1_1101 105.2(10) . . ?
C4_1101 O1_11 Be3_1 131.3(9) . . ?
C1_1102 O1_11 Be3_1 124.3(13) . . ?
C4_1102 O1_11 Be3_1 120.2(11) . . ?
C1_1101 O1_11 Be3_1 119.6(8) . . ?
C2_1101 C1_1101 O1_11 106.9(12) . . ?
C1_1101 C2_1101 C3_1101 103.5(13) . . ?
C4_1101 C3_1101 C2_1101 102.5(11) . . ?
O1_11 C4_1101 C3_1101 108.9(13) . . ?
O1_11 C1_1102 C2_1102 101(2) . . ?
C1_1102 C2_1102 C3_1102 96.5(19) . . ?
C4_1102 C3_1102 C2_1102 104(2) . . ?
C3_1102 C4_1102 O1_11 105.4(19) . . ?
C1_1201 O1_12 C4_1201 110.0(6) . . ?
C4_1202 O1_12 C1_1202 100(3) . . ?
C1_1201 O1_12 Be4_1 120.0(6) . . ?
C4_1201 O1_12 Be4_1 119.8(6) . . ?
C4_1202 O1_12 Be4_1 140(2) . . ?
C1_1202 O1_12 Be4_1 119.3(17) . . ?
O1_12 C1_1201 C2_1201 104.7(8) . . ?
C1_1201 C2_1201 C3_1201 102.0(8) . . ?
C4_1201 C3_1201 C2_1201 104.9(8) . . ?
O1_12 C4_1201 C3_1201 104.3(8) . . ?
C2_1202 C1_1202 O1_12 108(3) . . ?
C1_1202 C2_1202 C3_1202 100(3) . . ?
C4_1202 C3_1202 C2_1202 102(3) . . ?
O1_12 C4_1202 C3_1202 111(3) . . ?
C1_1303 O1_13 C4_1303 118(2) . . ?
C1_1301 O1_13 C4_1301 108.7(8) . . ?
C1_1302 O1_13 C4_1302 110(3) . . ?
C1_1302 O1_13 Be1_2 127(2) . . ?
C1_1303 O1_13 Be1_2 134.1(15) . . ?
C4_1303 O1_13 Be1_2 107.6(14) . . ?
C1_1301 O1_13 Be1_2 131.1(7) . . ?
C4_1301 O1_13 Be1_2 119.5(7) . . ?
C4_1302 O1_13 Be1_2 118.9(14) . . ?
C2_1301 C1_1301 O1_13 108.4(10) . . ?
C1_1301 C2_1301 C3_1301 104.2(12) . . ?
C4_1301 C3_1301 C2_1301 106.2(12) . . ?
O1_13 C4_1301 C3_1301 105.2(10) . . ?
O1_13 C1_1302 C2_1302 115(3) . . ?
C1_1302 C2_1302 C3_1302 102(2) . . ?
C4_1302 C3_1302 C2_1302 107(2) . . ?
C3_1302 C4_1302 O1_13 94(3) . . ?
O1_13 C1_1303 C2_1303 104(2) . . ?
C1_1303 C2_1303 C3_1303 103(2) . . ?
C4_1303 C3_1303 C2_1303 105(2) . . ?
O1_13 C4_1303 C3_1303 103(2) . . ?
C1_1401 O1_14 C4_1401 105.7(9) . . ?
C1_1402 O1_14 C4_1402 109.7(12) . . ?
C1_1402 O1_14 Be2_2 125.0(10) . . ?
C1_1401 O1_14 Be2_2 124.2(8) . . ?
C4_1401 O1_14 Be2_2 127.6(7) . . ?
C4_1402 O1_14 Be2_2 118.1(8) . . ?
O1_14 C1_1401 C2_1401 110.0(13) . . ?
C1_1401 C2_1401 C3_1401 108.0(13) . . ?
C4_1401 C3_1401 C2_1401 103.7(13) . . ?
O1_14 C4_1401 C3_1401 109.0(12) . . ?
O1_14 C1_1402 C2_1402 105.0(14) . . ?
C1_1402 C2_1402 C3_1402 107.9(15) . . ?
C4_1402 C3_1402 C2_1402 102.6(15) . . ?
C3_1402 C4_1402 O1_14 102.5(14) . . ?

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
O1_9 Be1_1 C1_111 N1_111 -177(100) . . . . ?
N1_141 Be1_1 C1_111 N1_111 78(29) . . . . ?
C1_3 Be1_1 C1_111 N1_111 -51(30) . . . . ?
Be1_1 C1_111 N1_111 Be2_1 -109(33) . . . . ?
O1_10 Be2_1 N1_111 C1_111 163(23) . . . . ?
C1_4 Be2_1 N1_111 C1_111 -74(24) . . . . ?
C1_121 Be2_1 N1_111 C1_111 58(24) . . . . ?
O1_9 Be1_1 N1_112 C1_112 80(24) . . . . ?
C1_3 Be1_1 N1_112 C1_112 -154(23) . . . . ?
C1_142 Be1_1 N1_112 C1_112 -32(25) . . . . ?
O1_11 Be3_1 N1_121 C1_121 -117(21) . . . . ?
C1_5 Be3_1 N1_121 C1_121 118(20) . . . . ?
C1_131 Be3_1 N1_121 C1_121 -11(21) . . . . ?
O1_9 Be1_1 N1_141 C1_141 -144(15) . . . . ?
C1_111 Be1_1 N1_141 C1_141 -41(15) . . . . ?
C1_3 Be1_1 N1_141 C1_141 91(15) . . . . ?
O1_12 Be4_1 N1_142 C1_142 -119(29) . . . . ?
C1_62 Be4_1 N1_142 C1_142 104(29) . . . . ?
C1_132 Be4_1 N1_142 C1_142 -13(30) . . . . ?
C9_3 N1_3 C1_3 C2_3 155.5(7) . . . . ?
C4_3 N1_3 C1_3 C2_3 5.5(8) . . . . ?
C9_3 N1_3 C1_3 Be1_1 -73.5(9) . . . . ?
C4_3 N1_3 C1_3 Be1_1 136.4(7) . . . . ?
O1_9 Be1_1 C1_3 N1_3 68.5(8) . . . . ?
N1_141 Be1_1 C1_3 N1_3 -173.3(13) . . . . ?
C1_111 Be1_1 C1_3 N1_3 -51(2) . . . . ?
N1_112 Be1_1 C1_3 N1_3 -53(2) . . . . ?
C1_142 Be1_1 C1_3 N1_3 -169(2) . . . . ?
O1_9 Be1_1 C1_3 C2_3 -166.3(6) . . . . ?
N1_141 Be1_1 C1_3 C2_3 -48.1(15) . . . . ?
C1_111 Be1_1 C1_3 C2_3 74(2) . . . . ?
N1_112 Be1_1 C1_3 C2_3 72(2) . . . . ?
C1_142 Be1_1 C1_3 C2_3 -44(3) . . . . ?
N1_3 C1_3 C2_3 C5_3 -139.6(6) . . . . ?
Be1_1 C1_3 C2_3 C5_3 91.0(8) . . . . ?
N1_3 C1_3 C2_3 C6_3 98.6(7) . . . . ?
Be1_1 C1_3 C2_3 C6_3 -30.7(9) . . . . ?
N1_3 C1_3 C2_3 C3_3 -21.7(8) . . . . ?
Be1_1 C1_3 C2_3 C3_3 -151.1(6) . . . . ?
C5_3 C2_3 C3_3 C4_3 147.3(7) . . . . ?
C6_3 C2_3 C3_3 C4_3 -92.5(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 30.5(8) . . . . ?
C9_3 N1_3 C4_3 C7_3 -13.0(10) . . . . ?
C1_3 N1_3 C4_3 C7_3 135.4(6) . . . . ?
C9_3 N1_3 C4_3 C3_3 -134.9(7) . . . . ?
C1_3 N1_3 C4_3 C3_3 13.4(8) . . . . ?
C9_3 N1_3 C4_3 C8_3 108.6(8) . . . . ?
C1_3 N1_3 C4_3 C8_3 -103.0(7) . . . . ?
C2_3 C3_3 C4_3 N1_3 -27.2(8) . . . . ?
C2_3 C3_3 C4_3 C7_3 -150.7(7) . . . . ?
C2_3 C3_3 C4_3 C8_3 92.1(8) . . . . ?
C4_3 N1_3 C9_3 C10_3 84.6(9) . . . . ?
C1_3 N1_3 C9_3 C10_3 -62.3(11) . . . . ?
C4_3 N1_3 C9_3 C14_3 -96.8(9) . . . . ?
C1_3 N1_3 C9_3 C14_3 116.3(8) . . . . ?
C14_3 C9_3 C10_3 C11_3 -5.3(12) . . . . ?
N1_3 C9_3 C10_3 C11_3 173.3(7) . . . . ?
C14_3 C9_3 C10_3 C15_3 173.4(8) . . . . ?
N1_3 C9_3 C10_3 C15_3 -8.0(13) . . . . ?
C9_3 C10_3 C11_3 C12_3 4.9(13) . . . . ?
C15_3 C10_3 C11_3 C12_3 -173.8(8) . . . . ?
C10_3 C11_3 C12_3 C13_3 -0.9(14) . . . . ?
C11_3 C12_3 C13_3 C14_3 -2.8(15) . . . . ?
C12_3 C13_3 C14_3 C9_3 2.3(14) . . . . ?
C12_3 C13_3 C14_3 C18_3 -177.4(9) . . . . ?
C10_3 C9_3 C14_3 C13_3 1.9(12) . . . . ?
N1_3 C9_3 C14_3 C13_3 -176.8(7) . . . . ?
C10_3 C9_3 C14_3 C18_3 -178.4(8) . . . . ?
N1_3 C9_3 C14_3 C18_3 2.9(11) . . . . ?
C9_3 C10_3 C15_3 C17_3 113.4(10) . . . . ?
C11_3 C10_3 C15_3 C17_3 -67.9(10) . . . . ?
C9_3 C10_3 C15_3 C16_3 -123.7(9) . . . . ?
C11_3 C10_3 C15_3 C16_3 55.0(11) . . . . ?
C13_3 C14_3 C18_3 C20_3 51.6(10) . . . . ?
C9_3 C14_3 C18_3 C20_3 -128.1(8) . . . . ?
C13_3 C14_3 C18_3 C19_3 -72.3(10) . . . . ?
C9_3 C14_3 C18_3 C19_3 108.0(9) . . . . ?
C9_4 N1_4 C1_4 C2_4 -150.1(7) . . . . ?
C4_4 N1_4 C1_4 C2_4 0.3(8) . . . . ?
C9_4 N1_4 C1_4 Be2_1 78.8(8) . . . . ?
C4_4 N1_4 C1_4 Be2_1 -130.7(7) . . . . ?
N1_122 Be2_1 C1_4 N1_4 53(3) . . . . ?
O1_10 Be2_1 C1_4 N1_4 -69.5(9) . . . . ?
C1_112 Be2_1 C1_4 N1_4 170(2) . . . . ?
N1_111 Be2_1 C1_4 N1_4 175.2(14) . . . . ?
C1_121 Be2_1 C1_4 N1_4 53(2) . . . . ?
N1_122 Be2_1 C1_4 C2_4 -70(3) . . . . ?
O1_10 Be2_1 C1_4 C2_4 167.5(7) . . . . ?
C1_112 Be2_1 C1_4 C2_4 47(2) . . . . ?
N1_111 Be2_1 C1_4 C2_4 52.2(16) . . . . ?
C1_121 Be2_1 C1_4 C2_4 -70(2) . . . . ?
N1_4 C1_4 C2_4 C6_4 135.1(7) . . . . ?
Be2_1 C1_4 C2_4 C6_4 -97.3(8) . . . . ?
N1_4 C1_4 C2_4 C3_4 16.0(8) . . . . ?
Be2_1 C1_4 C2_4 C3_4 143.5(7) . . . . ?
N1_4 C1_4 C2_4 C5_4 -103.2(8) . . . . ?
Be2_1 C1_4 C2_4 C5_4 24.3(11) . . . . ?
C6_4 C2_4 C3_4 C4_4 -145.2(7) . . . . ?
C5_4 C2_4 C3_4 C4_4 94.2(8) . . . . ?
C1_4 C2_4 C3_4 C4_4 -27.1(8) . . . . ?
C9_4 N1_4 C4_4 C8_4 8.8(12) . . . . ?
C1_4 N1_4 C4_4 C8_4 -138.4(7) . . . . ?
C9_4 N1_4 C4_4 C7_4 -112.2(9) . . . . ?
C1_4 N1_4 C4_4 C7_4 100.6(8) . . . . ?
C9_4 N1_4 C4_4 C3_4 130.9(8) . . . . ?
C1_4 N1_4 C4_4 C3_4 -16.4(8) . . . . ?
C2_4 C3_4 C4_4 N1_4 26.8(8) . . . . ?
C2_4 C3_4 C4_4 C8_4 148.2(7) . . . . ?
C2_4 C3_4 C4_4 C7_4 -91.3(8) . . . . ?
C4_4 N1_4 C9_4 C10_4 -81.2(11) . . . . ?
C1_4 N1_4 C9_4 C10_4 65.7(10) . . . . ?
C4_4 N1_4 C9_4 C14_4 98.2(10) . . . . ?
C1_4 N1_4 C9_4 C14_4 -114.8(8) . . . . ?
N1_4 C9_4 C10_4 C11_4 -175.4(8) . . . . ?
C14_4 C9_4 C10_4 C11_4 5.2(13) . . . . ?
N1_4 C9_4 C10_4 C15_4 3.4(13) . . . . ?
C14_4 C9_4 C10_4 C15_4 -176.0(8) . . . . ?
C9_4 C10_4 C11_4 C12_4 -4.0(15) . . . . ?
C15_4 C10_4 C11_4 C12_4 177.2(9) . . . . ?
C10_4 C11_4 C12_4 C13_4 1.7(16) . . . . ?
C11_4 C12_4 C13_4 C14_4 -0.8(15) . . . . ?
C12_4 C13_4 C14_4 C9_4 2.1(14) . . . . ?
C12_4 C13_4 C14_4 C18_4 -177.3(8) . . . . ?
C10_4 C9_4 C14_4 C13_4 -4.3(13) . . . . ?
N1_4 C9_4 C14_4 C13_4 176.3(8) . . . . ?
C10_4 C9_4 C14_4 C18_4 175.1(8) . . . . ?
N1_4 C9_4 C14_4 C18_4 -4.3(12) . . . . ?
C11_4 C10_4 C15_4 C17_4 64.4(10) . . . . ?
C9_4 C10_4 C15_4 C17_4 -114.4(9) . . . . ?
C11_4 C10_4 C15_4 C16_4 -58.4(11) . . . . ?
C9_4 C10_4 C15_4 C16_4 122.8(9) . . . . ?
C13_4 C14_4 C18_4 C19_4 72.6(11) . . . . ?
C9_4 C14_4 C18_4 C19_4 -106.9(10) . . . . ?
C13_4 C14_4 C18_4 C20_4 -51.6(11) . . . . ?
C9_4 C14_4 C18_4 C20_4 129.0(9) . . . . ?
C9_5 N1_5 C1_5 C2_5 154.4(7) . . . . ?
C4_5 N1_5 C1_5 C2_5 4.3(9) . . . . ?
C9_5 N1_5 C1_5 Be3_1 -74.1(9) . . . . ?
C4_5 N1_5 C1_5 Be3_1 135.8(8) . . . . ?
N1_132 Be3_1 C1_5 N1_5 -51(3) . . . . ?
O1_11 Be3_1 C1_5 N1_5 70.2(9) . . . . ?
N1_121 Be3_1 C1_5 N1_5 -171.5(18) . . . . ?
C1_131 Be3_1 C1_5 N1_5 -50(3) . . . . ?
C1_122 Be3_1 C1_5 N1_5 -170(3) . . . . ?
N1_132 Be3_1 C1_5 C2_5 73(3) . . . . ?
O1_11 Be3_1 C1_5 C2_5 -165.6(6) . . . . ?
N1_121 Be3_1 C1_5 C2_5 -47(2) . . . . ?
C1_131 Be3_1 C1_5 C2_5 74(3) . . . . ?
C1_122 Be3_1 C1_5 C2_5 -46(3) . . . . ?
N1_5 C1_5 C2_5 C5_5 -138.9(7) . . . . ?
Be3_1 C1_5 C2_5 C5_5 91.6(9) . . . . ?
N1_5 C1_5 C2_5 C6_5 99.6(7) . . . . ?
Be3_1 C1_5 C2_5 C6_5 -29.9(9) . . . . ?
N1_5 C1_5 C2_5 C3_5 -20.6(8) . . . . ?
Be3_1 C1_5 C2_5 C3_5 -150.1(7) . . . . ?
C5_5 C2_5 C3_5 C4_5 149.0(7) . . . . ?
C6_5 C2_5 C3_5 C4_5 -91.8(8) . . . . ?
C1_5 C2_5 C3_5 C4_5 30.2(9) . . . . ?
C9_5 N1_5 C4_5 C3_5 -133.7(7) . . . . ?
C1_5 N1_5 C4_5 C3_5 13.9(9) . . . . ?
C9_5 N1_5 C4_5 C7_5 -13.2(10) . . . . ?
C1_5 N1_5 C4_5 C7_5 134.4(7) . . . . ?
C9_5 N1_5 C4_5 C8_5 107.1(8) . . . . ?
C1_5 N1_5 C4_5 C8_5 -105.3(7) . . . . ?
C2_5 C3_5 C4_5 N1_5 -27.1(9) . . . . ?
C2_5 C3_5 C4_5 C7_5 -148.4(8) . . . . ?
C2_5 C3_5 C4_5 C8_5 92.8(9) . . . . ?
C4_5 N1_5 C9_5 C10_5 84.3(10) . . . . ?
C1_5 N1_5 C9_5 C10_5 -62.4(11) . . . . ?
C4_5 N1_5 C9_5 C14_5 -98.4(10) . . . . ?
C1_5 N1_5 C9_5 C14_5 114.8(8) . . . . ?
C14_5 C9_5 C10_5 C11_5 -4.9(13) . . . . ?
N1_5 C9_5 C10_5 C11_5 172.3(8) . . . . ?
C14_5 C9_5 C10_5 C15_5 175.5(8) . . . . ?
N1_5 C9_5 C10_5 C15_5 -7.3(14) . . . . ?
C9_5 C10_5 C11_5 C12_5 2.4(14) . . . . ?
C15_5 C10_5 C11_5 C12_5 -178.0(9) . . . . ?
C10_5 C11_5 C12_5 C13_5 1.6(16) . . . . ?
C11_5 C12_5 C13_5 C14_5 -2.9(16) . . . . ?
C12_5 C13_5 C14_5 C9_5 0.4(15) . . . . ?
C12_5 C13_5 C14_5 C18_5 -179.0(10) . . . . ?
C10_5 C9_5 C14_5 C13_5 3.6(13) . . . . ?
N1_5 C9_5 C14_5 C13_5 -173.7(8) . . . . ?
C10_5 C9_5 C14_5 C18_5 -177.0(9) . . . . ?
N1_5 C9_5 C14_5 C18_5 5.7(13) . . . . ?
C9_5 C10_5 C15_5 C17_5 -122.9(10) . . . . ?
C11_5 C10_5 C15_5 C17_5 57.5(11) . . . . ?
C9_5 C10_5 C15_5 C16_5 112.9(10) . . . . ?
C11_5 C10_5 C15_5 C16_5 -66.7(10) . . . . ?
C13_5 C14_5 C18_5 C19_5 -72.5(12) . . . . ?
C9_5 C14_5 C18_5 C19_5 108.1(10) . . . . ?
C13_5 C14_5 C18_5 C20_5 51.0(11) . . . . ?
C9_5 C14_5 C18_5 C20_5 -128.4(9) . . . . ?
C9_61 N1_61 C1_61 C2_61 -147.1(7) . . . . ?
C4_61 N1_61 C1_61 C2_61 2.1(9) . . . . ?
C9_61 N1_61 C1_61 Be4_1 82.5(9) . . . . ?
C4_61 N1_61 C1_61 Be4_1 -128.2(7) . . . . ?
O1_12 Be4_1 C1_61 N1_61 -68.3(10) . . . . ?
N1_131 Be4_1 C1_61 N1_61 173.8(18) . . . . ?
C1_141 Be4_1 C1_61 N1_61 51.7(19) . . . . ?
O1_12 Be4_1 C1_61 C2_61 168.8(8) . . . . ?
N1_131 Be4_1 C1_61 C2_61 51(2) . . . . ?
C1_141 Be4_1 C1_61 C2_61 -71.1(19) . . . . ?
N1_61 C1_61 C2_61 C6_61 -104.3(9) . . . . ?
Be4_1 C1_61 C2_61 C6_61 23.7(13) . . . . ?
N1_61 C1_61 C2_61 C3_61 15.8(9) . . . . ?
Be4_1 C1_61 C2_61 C3_61 143.8(8) . . . . ?
N1_61 C1_61 C2_61 C5_61 133.9(8) . . . . ?
Be4_1 C1_61 C2_61 C5_61 -98.0(10) . . . . ?
C6_61 C2_61 C3_61 C4_61 93.9(9) . . . . ?
C5_61 C2_61 C3_61 C4_61 -146.2(7) . . . . ?
C1_61 C2_61 C3_61 C4_61 -28.0(9) . . . . ?
C9_61 N1_61 C4_61 C3_61 128.5(8) . . . . ?
C1_61 N1_61 C4_61 C3_61 -18.8(9) . . . . ?
C9_61 N1_61 C4_61 C8_61 6.6(12) . . . . ?
C1_61 N1_61 C4_61 C8_61 -140.7(9) . . . . ?
C9_61 N1_61 C4_61 C7_61 -112.1(8) . . . . ?
C1_61 N1_61 C4_61 C7_61 100.6(9) . . . . ?
C2_61 C3_61 C4_61 N1_61 29.0(8) . . . . ?
C2_61 C3_61 C4_61 C8_61 150.9(7) . . . . ?
C2_61 C3_61 C4_61 C7_61 -88.9(9) . . . . ?
C4_61 N1_61 C9_61 C10_61 96.0(8) . . . . ?
C1_61 N1_61 C9_61 C10_61 -117.6(7) . . . . ?
C4_61 N1_61 C9_61 C14_61 -86.8(9) . . . . ?
C1_61 N1_61 C9_61 C14_61 59.6(9) . . . . ?
C14_61 C9_61 C10_61 C11_61 0.0 . . . . ?
N1_61 C9_61 C10_61 C11_61 177.2(6) . . . . ?
C14_61 C9_61 C10_61 C15_61 -178.9(7) . . . . ?
N1_61 C9_61 C10_61 C15_61 -1.7(8) . . . . ?
C9_61 C10_61 C11_61 C12_61 0.0 . . . . ?
C15_61 C10_61 C11_61 C12_61 179.0(7) . . . . ?
C10_61 C11_61 C12_61 C13_61 0.0 . . . . ?
C11_61 C12_61 C13_61 C14_61 0.0 . . . . ?
C12_61 C13_61 C14_61 C9_61 0.0 . . . . ?
C12_61 C13_61 C14_61 C18_61 174.7(7) . . . . ?
C10_61 C9_61 C14_61 C13_61 0.0 . . . . ?
N1_61 C9_61 C14_61 C13_61 -177.1(7) . . . . ?
C10_61 C9_61 C14_61 C18_61 -174.0(8) . . . . ?
N1_61 C9_61 C14_61 C18_61 8.9(8) . . . . ?
C9_61 C10_61 C15_61 C17_61 125.3(8) . . . . ?
C11_61 C10_61 C15_61 C17_61 -53.6(9) . . . . ?
C9_61 C10_61 C15_61 C16_61 -109.8(8) . . . . ?
C11_61 C10_61 C15_61 C16_61 71.2(9) . . . . ?
C13_61 C14_61 C18_61 C19_61 -53.7(9) . . . . ?
C9_61 C14_61 C18_61 C19_61 120.6(7) . . . . ?
C13_61 C14_61 C18_61 C20_61 69.4(7) . . . . ?
C9_61 C14_61 C18_61 C20_61 -116.3(7) . . . . ?
C9_62 N1_62 C1_62 C2_62 -157(3) . . . . ?
C4_62 N1_62 C1_62 C2_62 -13(5) . . . . ?
C9_62 N1_62 C1_62 Be4_1 74(4) . . . . ?
C4_62 N1_62 C1_62 Be4_1 -142(3) . . . . ?
N1_142 Be4_1 C1_62 N1_62 49(4) . . . . ?
O1_12 Be4_1 C1_62 N1_62 -77(4) . . . . ?
C1_132 Be4_1 C1_62 N1_62 162(3) . . . . ?
N1_142 Be4_1 C1_62 C2_62 -69(4) . . . . ?
O1_12 Be4_1 C1_62 C2_62 166(2) . . . . ?
C1_132 Be4_1 C1_62 C2_62 44(4) . . . . ?
N1_62 C1_62 C2_62 C6_62 -96(4) . . . . ?
Be4_1 C1_62 C2_62 C6_62 25(5) . . . . ?
N1_62 C1_62 C2_62 C3_62 26(4) . . . . ?
Be4_1 C1_62 C2_62 C3_62 147(4) . . . . ?
N1_62 C1_62 C2_62 C5_62 145(4) . . . . ?
Be4_1 C1_62 C2_62 C5_62 -95(4) . . . . ?
C6_62 C2_62 C3_62 C4_62 92(4) . . . . ?
C5_62 C2_62 C3_62 C4_62 -150(3) . . . . ?
C1_62 C2_62 C3_62 C4_62 -31(4) . . . . ?
C9_62 N1_62 C4_62 C3_62 135(3) . . . . ?
C1_62 N1_62 C4_62 C3_62 -5(4) . . . . ?
C9_62 N1_62 C4_62 C8_62 9(5) . . . . ?
C1_62 N1_62 C4_62 C8_62 -131(4) . . . . ?
C9_62 N1_62 C4_62 C7_62 -111(4) . . . . ?
C1_62 N1_62 C4_62 C7_62 109(4) . . . . ?
C2_62 C3_62 C4_62 N1_62 23(4) . . . . ?
C2_62 C3_62 C4_62 C8_62 150(3) . . . . ?
C2_62 C3_62 C4_62 C7_62 -94(4) . . . . ?
C4_62 N1_62 C9_62 C10_62 103(4) . . . . ?
C1_62 N1_62 C9_62 C10_62 -118(4) . . . . ?
C4_62 N1_62 C9_62 C14_62 -79(4) . . . . ?
C1_62 N1_62 C9_62 C14_62 61(4) . . . . ?
C14_62 C9_62 C10_62 C11_62 0.0 . . . . ?
N1_62 C9_62 C10_62 C11_62 178(3) . . . . ?
C14_62 C9_62 C10_62 C15_62 174(4) . . . . ?
N1_62 C9_62 C10_62 C15_62 -7(4) . . . . ?
C9_62 C10_62 C11_62 C12_62 0.0 . . . . ?
C15_62 C10_62 C11_62 C12_62 -175(3) . . . . ?
C10_62 C11_62 C12_62 C13_62 0.0 . . . . ?
C11_62 C12_62 C13_62 C14_62 0.0 . . . . ?
C12_62 C13_62 C14_62 C9_62 0.0 . . . . ?
C12_62 C13_62 C14_62 C18_62 177(4) . . . . ?
C10_62 C9_62 C14_62 C13_62 0.0 . . . . ?
N1_62 C9_62 C14_62 C13_62 -178(4) . . . . ?
C10_62 C9_62 C14_62 C18_62 -177(4) . . . . ?
N1_62 C9_62 C14_62 C18_62 5(4) . . . . ?
C11_62 C10_62 C15_62 C16_62 80(4) . . . . ?
C9_62 C10_62 C15_62 C16_62 -95(5) . . . . ?
C11_62 C10_62 C15_62 C17_62 -47(4) . . . . ?
C9_62 C10_62 C15_62 C17_62 138(4) . . . . ?
C13_62 C14_62 C18_62 C19_62 -52(4) . . . . ?
C9_62 C14_62 C18_62 C19_62 125(4) . . . . ?
C13_62 C14_62 C18_62 C20_62 72(4) . . . . ?
C9_62 C14_62 C18_62 C20_62 -111(4) . . . . ?
C9_7 N1_7 C1_7 C2_7 -156.4(7) . . . . ?
C4_7 N1_7 C1_7 C2_7 -6.0(9) . . . . ?
C9_7 N1_7 C1_7 Be1_2 72.7(9) . . . . ?
C4_7 N1_7 C1_7 Be1_2 -136.9(8) . . . . ?
N1_221 Be1_2 C1_7 N1_7 169.3(17) 2_556 . . . ?
O1_13 Be1_2 C1_7 N1_7 -75.5(10) . . . . ?
N1_212 Be1_2 C1_7 N1_7 45(2) . . . . ?
C1_211 Be1_2 C1_7 N1_7 49(3) . . . . ?
C1_222 Be1_2 C1_7 N1_7 166(2) 2_556 . . . ?
N1_221 Be1_2 C1_7 C2_7 44.7(19) 2_556 . . . ?
O1_13 Be1_2 C1_7 C2_7 159.8(7) . . . . ?
N1_212 Be1_2 C1_7 C2_7 -79(2) . . . . ?
C1_211 Be1_2 C1_7 C2_7 -76(3) . . . . ?
C1_222 Be1_2 C1_7 C2_7 42(3) 2_556 . . . ?
N1_7 C1_7 C2_7 C3_7 21.7(8) . . . . ?
Be1_2 C1_7 C2_7 C3_7 152.7(7) . . . . ?
N1_7 C1_7 C2_7 C6_7 140.2(7) . . . . ?
Be1_2 C1_7 C2_7 C6_7 -88.8(9) . . . . ?
N1_7 C1_7 C2_7 C5_7 -99.2(7) . . . . ?
Be1_2 C1_7 C2_7 C5_7 31.9(10) . . . . ?
C6_7 C2_7 C3_7 C4_7 -150.0(7) . . . . ?
C1_7 C2_7 C3_7 C4_7 -30.4(9) . . . . ?
C5_7 C2_7 C3_7 C4_7 92.1(8) . . . . ?
C9_7 N1_7 C4_7 C3_7 136.3(8) . . . . ?
C1_7 N1_7 C4_7 C3_7 -12.3(9) . . . . ?
C9_7 N1_7 C4_7 C8_7 15.1(12) . . . . ?
C1_7 N1_7 C4_7 C8_7 -133.5(7) . . . . ?
C9_7 N1_7 C4_7 C7_7 -105.9(9) . . . . ?
C1_7 N1_7 C4_7 C7_7 105.4(7) . . . . ?
C2_7 C3_7 C4_7 N1_7 26.3(9) . . . . ?
C2_7 C3_7 C4_7 C8_7 149.1(8) . . . . ?
C2_7 C3_7 C4_7 C7_7 -92.8(9) . . . . ?
C4_7 N1_7 C9_7 C14_7 96.9(10) . . . . ?
C1_7 N1_7 C9_7 C14_7 -115.8(8) . . . . ?
C4_7 N1_7 C9_7 C10_7 -85.5(10) . . . . ?
C1_7 N1_7 C9_7 C10_7 61.8(10) . . . . ?
C14_7 C9_7 C10_7 C11_7 3.5(12) . . . . ?
N1_7 C9_7 C10_7 C11_7 -174.1(7) . . . . ?
C14_7 C9_7 C10_7 C15_7 -173.9(8) . . . . ?
N1_7 C9_7 C10_7 C15_7 8.5(13) . . . . ?
C9_7 C10_7 C11_7 C12_7 -2.3(13) . . . . ?
C15_7 C10_7 C11_7 C12_7 175.4(8) . . . . ?
C10_7 C11_7 C12_7 C13_7 -0.5(13) . . . . ?
C11_7 C12_7 C13_7 C14_7 2.0(14) . . . . ?
C10_7 C9_7 C14_7 C13_7 -2.1(12) . . . . ?
N1_7 C9_7 C14_7 C13_7 175.6(7) . . . . ?
C10_7 C9_7 C14_7 C18_7 -179.4(8) . . . . ?
N1_7 C9_7 C14_7 C18_7 -1.7(12) . . . . ?
C12_7 C13_7 C14_7 C9_7 -0.7(13) . . . . ?
C12_7 C13_7 C14_7 C18_7 176.7(8) . . . . ?
C11_7 C10_7 C15_7 C17_7 -53.8(11) . . . . ?
C9_7 C10_7 C15_7 C17_7 123.7(9) . . . . ?
C11_7 C10_7 C15_7 C16_7 67.3(9) . . . . ?
C9_7 C10_7 C15_7 C16_7 -115.2(9) . . . . ?
C9_7 C14_7 C18_7 C20_7 125.2(8) . . . . ?
C13_7 C14_7 C18_7 C20_7 -52.2(9) . . . . ?
C9_7 C14_7 C18_7 C19_7 -108.9(9) . . . . ?
C13_7 C14_7 C18_7 C19_7 73.8(10) . . . . ?
C9_81 N1_81 C1_81 C2_81 162.9(15) . . . . ?
C4_81 N1_81 C1_81 C2_81 15(2) . . . . ?
C9_81 N1_81 C1_81 Be2_2 -63(3) . . . . ?
C4_81 N1_81 C1_81 Be2_2 149.8(15) . . . . ?
O1_14 Be2_2 C1_81 N1_81 77.4(19) . . . . ?
N1_211 Be2_2 C1_81 N1_81 -163(2) . . . . ?
C1_221 Be2_2 C1_81 N1_81 -44(3) . . . . ?
O1_14 Be2_2 C1_81 C2_81 -155.4(13) . . . . ?
N1_211 Be2_2 C1_81 C2_81 -36(3) . . . . ?
C1_221 Be2_2 C1_81 C2_81 83(3) . . . . ?
N1_81 C1_81 C2_81 C6_81 -146.3(17) . . . . ?
Be2_2 C1_81 C2_81 C6_81 78(2) . . . . ?
N1_81 C1_81 C2_81 C3_81 -26.1(18) . . . . ?
Be2_2 C1_81 C2_81 C3_81 -162.1(14) . . . . ?
N1_81 C1_81 C2_81 C5_81 92(2) . . . . ?
Be2_2 C1_81 C2_81 C5_81 -44(2) . . . . ?
C6_81 C2_81 C3_81 C4_81 152.2(10) . . . . ?
C1_81 C2_81 C3_81 C4_81 29.4(14) . . . . ?
C5_81 C2_81 C3_81 C4_81 -89.3(15) . . . . ?
C9_81 N1_81 C4_81 C3_81 -144.7(13) . . . . ?
C1_81 N1_81 C4_81 C3_81 2.0(18) . . . . ?
C9_81 N1_81 C4_81 C7_81 99.4(16) . . . . ?
C1_81 N1_81 C4_81 C7_81 -113.9(18) . . . . ?
C9_81 N1_81 C4_81 C8_81 -20.0(19) . . . . ?
C1_81 N1_81 C4_81 C8_81 126.7(17) . . . . ?
C2_81 C3_81 C4_81 N1_81 -19.5(12) . . . . ?
C2_81 C3_81 C4_81 C7_81 97.6(11) . . . . ?
C2_81 C3_81 C4_81 C8_81 -145.8(10) . . . . ?
C4_81 N1_81 C9_81 C10_81 -96.5(15) . . . . ?
C1_81 N1_81 C9_81 C10_81 118.3(17) . . . . ?
C4_81 N1_81 C9_81 C14_81 85.7(14) . . . . ?
C1_81 N1_81 C9_81 C14_81 -60(2) . . . . ?
C14_81 C9_81 C10_81 C11_81 0.0 . . . . ?
N1_81 C9_81 C10_81 C11_81 -177.9(10) . . . . ?
C14_81 C9_81 C10_81 C15_81 -179.6(10) . . . . ?
N1_81 C9_81 C10_81 C15_81 2.5(12) . . . . ?
C9_81 C10_81 C11_81 C12_81 0.0 . . . . ?
C15_81 C10_81 C11_81 C12_81 179.7(9) . . . . ?
C10_81 C11_81 C12_81 C13_81 0.0 . . . . ?
C11_81 C12_81 C13_81 C14_81 0.0 . . . . ?
C12_81 C13_81 C14_81 C9_81 0.0 . . . . ?
C12_81 C13_81 C14_81 C18_81 -174.0(9) . . . . ?
C10_81 C9_81 C14_81 C13_81 0.0 . . . . ?
N1_81 C9_81 C14_81 C13_81 177.8(11) . . . . ?
C10_81 C9_81 C14_81 C18_81 173.2(10) . . . . ?
N1_81 C9_81 C14_81 C18_81 -9.0(13) . . . . ?
C9_81 C10_81 C15_81 C16_81 113.9(10) . . . . ?
C11_81 C10_81 C15_81 C16_81 -65.8(12) . . . . ?
C9_81 C10_81 C15_81 C17_81 -123.8(10) . . . . ?
C11_81 C10_81 C15_81 C17_81 56.5(13) . . . . ?
C13_81 C14_81 C18_81 C19_81 50.1(13) . . . . ?
C9_81 C14_81 C18_81 C19_81 -123.4(11) . . . . ?
C13_81 C14_81 C18_81 C20_81 -77.7(11) . . . . ?
C9_81 C14_81 C18_81 C20_81 108.7(11) . . . . ?
C9_82 N1_82 C1_82 C2_82 154(3) . . . . ?
C4_82 N1_82 C1_82 C2_82 3(4) . . . . ?
C9_82 N1_82 C1_82 Be2_2 -78(4) . . . . ?
C4_82 N1_82 C1_82 Be2_2 131(3) . . . . ?
N1_222 Be2_2 C1_82 N1_82 -55(4) . . . . ?
O1_14 Be2_2 C1_82 N1_82 74(3) . . . . ?
C1_212 Be2_2 C1_82 N1_82 -171(3) . . . . ?
N1_222 Be2_2 C1_82 C2_82 63(4) . . . . ?
O1_14 Be2_2 C1_82 C2_82 -169(2) . . . . ?
C1_212 Be2_2 C1_82 C2_82 -54(4) . . . . ?
N1_82 C1_82 C2_82 C6_82 -139(3) . . . . ?
Be2_2 C1_82 C2_82 C6_82 99(3) . . . . ?
N1_82 C1_82 C2_82 C3_82 -19(4) . . . . ?
Be2_2 C1_82 C2_82 C3_82 -141(2) . . . . ?
N1_82 C1_82 C2_82 C5_82 100(4) . . . . ?
Be2_2 C1_82 C2_82 C5_82 -22(4) . . . . ?
C6_82 C2_82 C3_82 C4_82 150(2) . . . . ?
C5_82 C2_82 C3_82 C4_82 -90(3) . . . . ?
C1_82 C2_82 C3_82 C4_82 30(3) . . . . ?
C9_82 N1_82 C4_82 C3_82 -134(3) . . . . ?
C1_82 N1_82 C4_82 C3_82 14(4) . . . . ?
C9_82 N1_82 C4_82 C8_82 -13(4) . . . . ?
C1_82 N1_82 C4_82 C8_82 135(3) . . . . ?
C9_82 N1_82 C4_82 C7_82 112(3) . . . . ?
C1_82 N1_82 C4_82 C7_82 -99(4) . . . . ?
C2_82 C3_82 C4_82 N1_82 -27(3) . . . . ?
C2_82 C3_82 C4_82 C8_82 -151(2) . . . . ?
C2_82 C3_82 C4_82 C7_82 89(2) . . . . ?
C4_82 N1_82 C9_82 C10_82 -95(3) . . . . ?
C1_82 N1_82 C9_82 C10_82 116(3) . . . . ?
C4_82 N1_82 C9_82 C14_82 90(3) . . . . ?
C1_82 N1_82 C9_82 C14_82 -59(4) . . . . ?
C14_82 C9_82 C10_82 C11_82 0.0 . . . . ?
N1_82 C9_82 C10_82 C11_82 -175(2) . . . . ?
C14_82 C9_82 C10_82 C15_82 -179.0(19) . . . . ?
N1_82 C9_82 C10_82 C15_82 6(2) . . . . ?
C9_82 C10_82 C11_82 C12_82 0.0 . . . . ?
C15_82 C10_82 C11_82 C12_82 179.1(18) . . . . ?
C10_82 C11_82 C12_82 C13_82 0.0 . . . . ?
C11_82 C12_82 C13_82 C14_82 0.0 . . . . ?
C12_82 C13_82 C14_82 C9_82 0.0 . . . . ?
C12_82 C13_82 C14_82 C18_82 -177.5(19) . . . . ?
C10_82 C9_82 C14_82 C13_82 0.0 . . . . ?
N1_82 C9_82 C14_82 C13_82 175(2) . . . . ?
C10_82 C9_82 C14_82 C18_82 177(2) . . . . ?
N1_82 C9_82 C14_82 C18_82 -8(2) . . . . ?
C11_82 C10_82 C15_82 C16_82 -74(2) . . . . ?
C9_82 C10_82 C15_82 C16_82 105(2) . . . . ?
C11_82 C10_82 C15_82 C17_82 51(2) . . . . ?
C9_82 C10_82 C15_82 C17_82 -129.6(19) . . . . ?
C13_82 C14_82 C18_82 C19_82 58(2) . . . . ?
C9_82 C14_82 C18_82 C19_82 -120(2) . . . . ?
C13_82 C14_82 C18_82 C20_82 -59(2) . . . . ?
C9_82 C14_82 C18_82 C20_82 123.7(19) . . . . ?
N1_112 Be1_1 O1_9 C1_92 160(3) . . . . ?
C1_3 Be1_1 O1_9 C1_92 33(2) . . . . ?
C1_142 Be1_1 O1_9 C1_92 -92(3) . . . . ?
N1_141 Be1_1 O1_9 C4_91 61(2) . . . . ?
C1_111 Be1_1 O1_9 C4_91 -43(2) . . . . ?
C1_3 Be1_1 O1_9 C4_91 -172.7(15) . . . . ?
N1_141 Be1_1 O1_9 C1_91 -77.0(15) . . . . ?
C1_111 Be1_1 O1_9 C1_91 179(2) . . . . ?
C1_3 Be1_1 O1_9 C1_91 49.2(10) . . . . ?
N1_112 Be1_1 O1_9 C4_92 -45(3) . . . . ?
C1_3 Be1_1 O1_9 C4_92 -172(2) . . . . ?
C1_142 Be1_1 O1_9 C4_92 63(3) . . . . ?
C4_91 O1_9 C1_91 C2_91 10.7(16) . . . . ?
Be1_1 O1_9 C1_91 C2_91 156.3(9) . . . . ?
O1_9 C1_91 C2_91 C3_91 8.1(16) . . . . ?
C1_91 C2_91 C3_91 C4_91 -22.2(19) . . . . ?
C1_91 O1_9 C4_91 C3_91 -26(2) . . . . ?
Be1_1 O1_9 C4_91 C3_91 -167.9(10) . . . . ?
C2_91 C3_91 C4_91 O1_9 31(2) . . . . ?
C4_92 O1_9 C1_92 C2_92 20(3) . . . . ?
Be1_1 O1_9 C1_92 C2_92 177.3(15) . . . . ?
O1_9 C1_92 C2_92 C3_92 -6(3) . . . . ?
C1_92 C2_92 C3_92 C4_92 -12(4) . . . . ?
C2_92 C3_92 C4_92 O1_9 23(4) . . . . ?
C1_92 O1_9 C4_92 C3_92 -27(4) . . . . ?
Be1_1 O1_9 C4_92 C3_92 171(2) . . . . ?
N1_122 Be2_1 O1_10 C1_1002 43(3) . . . . ?
C1_4 Be2_1 O1_10 C1_1002 173(2) . . . . ?
C1_112 Be2_1 O1_10 C1_1002 -61(3) . . . . ?
C1_4 Be2_1 O1_10 C4_1001 -44.6(14) . . . . ?
N1_111 Be2_1 O1_10 C4_1001 79(2) . . . . ?
C1_121 Be2_1 O1_10 C4_1001 -177(2) . . . . ?
N1_122 Be2_1 O1_10 C4_1002 -164(3) . . . . ?
C1_4 Be2_1 O1_10 C4_1002 -34.0(18) . . . . ?
C1_112 Be2_1 O1_10 C4_1002 92(3) . . . . ?
C1_4 Be2_1 O1_10 C1_1001 -177.6(17) . . . . ?
N1_111 Be2_1 O1_10 C1_1001 -54(2) . . . . ?
C1_121 Be2_1 O1_10 C1_1001 50(3) . . . . ?
C4_1001 O1_10 C1_1001 C2_1001 28(2) . . . . ?
Be2_1 O1_10 C1_1001 C2_1001 164.2(12) . . . . ?
O1_10 C1_1001 C2_1001 C3_1001 -31(2) . . . . ?
C1_1001 C2_1001 C3_1001 C4_1001 24(2) . . . . ?
C1_1001 O1_10 C4_1001 C3_1001 -14(2) . . . . ?
Be2_1 O1_10 C4_1001 C3_1001 -152.2(12) . . . . ?
C2_1001 C3_1001 C4_1001 O1_10 -6(2) . . . . ?
C4_1002 O1_10 C1_1002 C2_1002 22(3) . . . . ?
Be2_1 O1_10 C1_1002 C2_1002 -179.8(15) . . . . ?
O1_10 C1_1002 C2_1002 C3_1002 -19(3) . . . . ?
C1_1002 C2_1002 C3_1002 C4_1002 7(3) . . . . ?
C2_1002 C3_1002 C4_1002 O1_10 6(3) . . . . ?
C1_1002 O1_10 C4_1002 C3_1002 -18(3) . . . . ?
Be2_1 O1_10 C4_1002 C3_1002 -173.9(13) . . . . ?
N1_121 Be3_1 O1_11 C4_1101 -96.4(18) . . . . ?
C1_5 Be3_1 O1_11 C4_1101 28.3(12) . . . . ?
C1_131 Be3_1 O1_11 C4_1101 157(3) . . . . ?
N1_132 Be3_1 O1_11 C1_1102 -32(3) . . . . ?
C1_5 Be3_1 O1_11 C1_1102 -161.5(18) . . . . ?
C1_122 Be3_1 O1_11 C1_1102 70(3) . . . . ?
N1_132 Be3_1 O1_11 C4_1102 -170(3) . . . . ?
C1_5 Be3_1 O1_11 C4_1102 60.4(17) . . . . ?
C1_122 Be3_1 O1_11 C4_1102 -68(3) . . . . ?
N1_121 Be3_1 O1_11 C1_1101 57.6(18) . . . . ?
C1_5 Be3_1 O1_11 C1_1101 -177.6(8) . . . . ?
C1_131 Be3_1 O1_11 C1_1101 -49(3) . . . . ?
C4_1101 O1_11 C1_1101 C2_1101 -7.7(14) . . . . ?
Be3_1 O1_11 C1_1101 C2_1101 -167.8(10) . . . . ?
O1_11 C1_1101 C2_1101 C3_1101 -14.7(17) . . . . ?
C1_1101 C2_1101 C3_1101 C4_1101 30.1(18) . . . . ?
C1_1101 O1_11 C4_1101 C3_1101 28.1(13) . . . . ?
Be3_1 O1_11 C4_1101 C3_1101 -175.1(9) . . . . ?
C2_1101 C3_1101 C4_1101 O1_11 -37.6(16) . . . . ?
C4_1102 O1_11 C1_1102 C2_1102 -45(3) . . . . ?
Be3_1 O1_11 C1_1102 C2_1102 171.5(14) . . . . ?
O1_11 C1_1102 C2_1102 C3_1102 52(3) . . . . ?
C1_1102 C2_1102 C3_1102 C4_1102 -42(4) . . . . ?
C2_1102 C3_1102 C4_1102 O1_11 16(3) . . . . ?
C1_1102 O1_11 C4_1102 C3_1102 17(3) . . . . ?
Be3_1 O1_11 C4_1102 C3_1102 162.6(18) . . . . ?
N1_131 Be4_1 O1_12 C1_1201 -51(2) . . . . ?
C1_61 Be4_1 O1_12 C1_1201 -179.3(8) . . . . ?
C1_141 Be4_1 O1_12 C1_1201 53.7(18) . . . . ?
N1_131 Be4_1 O1_12 C4_1201 90(2) . . . . ?
C1_61 Be4_1 O1_12 C4_1201 -37.5(12) . . . . ?
C1_141 Be4_1 O1_12 C4_1201 -164.5(18) . . . . ?
N1_142 Be4_1 O1_12 C4_1202 -160(6) . . . . ?
C1_62 Be4_1 O1_12 C4_1202 -27(6) . . . . ?
C1_132 Be4_1 O1_12 C4_1202 96(6) . . . . ?
N1_142 Be4_1 O1_12 C1_1202 35(4) . . . . ?
C1_62 Be4_1 O1_12 C1_1202 167(4) . . . . ?
C1_132 Be4_1 O1_12 C1_1202 -69(4) . . . . ?
C4_1201 O1_12 C1_1201 C2_1201 21.9(12) . . . . ?
Be4_1 O1_12 C1_1201 C2_1201 167.1(8) . . . . ?
O1_12 C1_1201 C2_1201 C3_1201 -35.3(11) . . . . ?
C1_1201 C2_1201 C3_1201 C4_1201 36.3(11) . . . . ?
C1_1201 O1_12 C4_1201 C3_1201 1.1(12) . . . . ?
Be4_1 O1_12 C4_1201 C3_1201 -144.1(8) . . . . ?
C2_1201 C3_1201 C4_1201 O1_12 -23.4(12) . . . . ?
C4_1202 O1_12 C1_1202 C2_1202 15(7) . . . . ?
Be4_1 O1_12 C1_1202 C2_1202 -174(4) . . . . ?
O1_12 C1_1202 C2_1202 C3_1202 -37(6) . . . . ?
C1_1202 C2_1202 C3_1202 C4_1202 43(6) . . . . ?
C1_1202 O1_12 C4_1202 C3_1202 13(7) . . . . ?
Be4_1 O1_12 C4_1202 C3_1202 -154(3) . . . . ?
C2_1202 C3_1202 C4_1202 O1_12 -36(7) . . . . ?
N1_212 Be1_2 O1_13 C1_1302 -73(5) . . . . ?
C1_7 Be1_2 O1_13 C1_1302 56(5) . . . . ?
C1_222 Be1_2 O1_13 C1_1302 179(5) 2_556 . . . ?
C1_7 Be1_2 O1_13 C1_1303 147(3) . . . . ?
C1_7 Be1_2 O1_13 C4_1303 -41.9(19) . . . . ?
N1_221 Be1_2 O1_13 C1_1301 125.9(17) 2_556 . . . ?
C1_7 Be1_2 O1_13 C1_1301 -0.1(14) . . . . ?
C1_211 Be1_2 O1_13 C1_1301 -133(2) . . . . ?
N1_221 Be1_2 O1_13 C4_1301 -43.9(17) 2_556 . . . ?
C1_7 Be1_2 O1_13 C4_1301 -170.0(9) . . . . ?
C1_211 Be1_2 O1_13 C4_1301 57(2) . . . . ?
N1_212 Be1_2 O1_13 C4_1302 84(3) . . . . ?
C1_7 Be1_2 O1_13 C4_1302 -147(3) . . . . ?
C1_222 Be1_2 O1_13 C4_1302 -24(4) 2_556 . . . ?
C4_1301 O1_13 C1_1301 C2_1301 4.1(16) . . . . ?
Be1_2 O1_13 C1_1301 C2_1301 -166.6(11) . . . . ?
O1_13 C1_1301 C2_1301 C3_1301 -19.0(17) . . . . ?
C1_1301 C2_1301 C3_1301 C4_1301 27.1(18) . . . . ?
C1_1301 O1_13 C4_1301 C3_1301 13.1(15) . . . . ?
Be1_2 O1_13 C4_1301 C3_1301 -174.9(10) . . . . ?
C2_1301 C3_1301 C4_1301 O1_13 -24.6(17) . . . . ?
C4_1302 O1_13 C1_1302 C2_1302 26(7) . . . . ?
Be1_2 O1_13 C1_1302 C2_1302 -175(3) . . . . ?
O1_13 C1_1302 C2_1302 C3_1302 -5(8) . . . . ?
C1_1302 C2_1302 C3_1302 C4_1302 -21(7) . . . . ?
C2_1302 C3_1302 C4_1302 O1_13 30(6) . . . . ?
C1_1302 O1_13 C4_1302 C3_1302 -36(6) . . . . ?
Be1_2 O1_13 C4_1302 C3_1302 163(3) . . . . ?
C4_1303 O1_13 C1_1303 C2_1303 8(4) . . . . ?
Be1_2 O1_13 C1_1303 C2_1303 179(2) . . . . ?
O1_13 C1_1303 C2_1303 C3_1303 -22(5) . . . . ?
C1_1303 C2_1303 C3_1303 C4_1303 29(5) . . . . ?
C1_1303 O1_13 C4_1303 C3_1303 10(4) . . . . ?
Be1_2 O1_13 C4_1303 C3_1303 -163(2) . . . . ?
C2_1303 C3_1303 C4_1303 O1_13 -24(4) . . . . ?
N1_222 Be2_2 O1_14 C1_1402 170(3) . . . . ?
C1_82 Be2_2 O1_14 C1_1402 34(2) . . . . ?
C1_212 Be2_2 O1_14 C1_1402 -87(3) . . . . ?
C1_81 Be2_2 O1_14 C1_1401 120.1(13) . . . . ?
N1_211 Be2_2 O1_14 C1_1401 -8(3) . . . . ?
C1_221 Be2_2 O1_14 C1_1401 -110(2) . . . . ?
C1_81 Be2_2 O1_14 C4_1401 -80.4(13) . . . . ?
N1_211 Be2_2 O1_14 C4_1401 152(2) . . . . ?
C1_221 Be2_2 O1_14 C4_1401 49(2) . . . . ?
N1_222 Be2_2 O1_14 C4_1402 -43(3) . . . . ?
C1_82 Be2_2 O1_14 C4_1402 -179.3(18) . . . . ?
C1_212 Be2_2 O1_14 C4_1402 60(3) . . . . ?
C4_1401 O1_14 C1_1401 C2_1401 18.0(16) . . . . ?
Be2_2 O1_14 C1_1401 C2_1401 -178.8(11) . . . . ?
O1_14 C1_1401 C2_1401 C3_1401 -10(2) . . . . ?
C1_1401 C2_1401 C3_1401 C4_1401 -2(2) . . . . ?
C1_1401 O1_14 C4_1401 C3_1401 -19.3(15) . . . . ?
Be2_2 O1_14 C4_1401 C3_1401 178.2(11) . . . . ?
C2_1401 C3_1401 C4_1401 O1_14 13.2(19) . . . . ?
C4_1402 O1_14 C1_1402 C2_1402 29(2) . . . . ?
Be2_2 O1_14 C1_1402 C2_1402 178.4(15) . . . . ?
O1_14 C1_1402 C2_1402 C3_1402 -10(3) . . . . ?
C1_1402 C2_1402 C3_1402 C4_1402 -12(3) . . . . ?
C2_1402 C3_1402 C4_1402 O1_14 28(3) . . . . ?
C1_1402 O1_14 C4_1402 C3_1402 -37(2) . . . . ?
Be2_2 O1_14 C4_1402 C3_1402 170.9(13) . . . . ?



