#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:31:08 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707376
loop_
_publ_author_name
'Paparo, Albert'
'Matthews, Aidan J. R.'
'Smith, Cory D.'
'Edwards, Alison J.'
'Yuvaraj, K.'
'Jones, Cameron'
_publ_section_title
;
 N-Heterocyclic carbene, carbodiphosphorane and diphosphine adducts of
 beryllium dihalides: synthesis, characterisation and reduction studies.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7604
_journal_page_last               7609
_journal_paper_doi               10.1039/d1dt01393a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C61 H71 Al Be I2 N2 P2'
_chemical_formula_weight         1183.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.4720(10)
_cell_angle_beta                 98.0260(10)
_cell_angle_gamma                102.9270(10)
_cell_formula_units_Z            2
_cell_length_a                   11.70530(10)
_cell_length_b                   12.26950(10)
_cell_length_c                   20.3965(2)
_cell_measurement_reflns_used    29353
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.6170
_cell_measurement_theta_min      3.3180
_cell_volume                     2808.94(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38111
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²+1.7682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9490
_reflns_number_total             10407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01393a2.cif
_cod_data_source_block           Cj1487
_cod_depositor_comments
'Adding full bibliography for 7707372--7707383.cif.'
_cod_database_code               7707376
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.07031(2) 0.65232(2) 0.31796(2) 0.02112(2) Uani 1 1 d . . . . .
P1 P 0.26629(4) 0.51673(3) 0.12021(2) 0.01750(8) Uani 1 1 d . . . . .
Al1 Al 0.29304(4) 0.73215(4) 0.29081(2) 0.01451(9) Uani 1 1 d . . . . .
N1 N 0.32213(11) 0.88877(10) 0.32874(6) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.34450(17) 1.03211(14) 0.42612(9) 0.0295(4) Uani 1 1 d . . . . .
H1A H 0.424524 1.064748 0.450813 0.044 Uiso 1 1 calc R U . . .
H1B H 0.286539 1.028858 0.456690 0.044 Uiso 1 1 calc R U . . .
H1C H 0.326555 1.078907 0.391092 0.044 Uiso 1 1 calc R U . . .
Be1 Be 0.30017(18) 0.68680(16) 0.17668(9) 0.0173(4) Uani 1 1 d . . . . .
I2 I 0.48753(2) 0.75732(2) 0.13887(2) 0.01979(2) Uani 1 1 d . . . . .
P2 P 0.17675(3) 0.73773(3) 0.09371(2) 0.01608(8) Uani 1 1 d . . . . .
N2 N 0.38653(11) 0.68772(10) 0.36601(6) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.33812(14) 0.91418(13) 0.39482(8) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.35477(14) 0.83702(13) 0.43994(7) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.342283 0.855607 0.484048 0.024 Uiso 1 1 calc R U . . .
C4 C 0.38763(13) 0.73582(13) 0.42769(7) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.42798(15) 0.68238(14) 0.48836(7) 0.0240(4) Uani 1 1 d . . . . .
H5A H 0.367614 0.614547 0.492178 0.036 Uiso 1 1 calc R U . . .
H5B H 0.439356 0.735848 0.528347 0.036 Uiso 1 1 calc R U . . .
H5C H 0.503114 0.662116 0.483881 0.036 Uiso 1 1 calc R U . . .
C6 C 0.32215(14) 0.98211(12) 0.28891(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.21637(15) 1.01705(14) 0.27113(8) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.22337(16) 1.11420(14) 0.23903(9) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.153023 1.139072 0.226470 0.033 Uiso 1 1 calc R U . . .
C9 C 0.32922(17) 1.17482(14) 0.22511(9) 0.0292(4) Uani 1 1 d . . . . .
H9 H 0.332049 1.242293 0.204835 0.035 Uiso 1 1 calc R U . . .
C10 C 0.43129(16) 1.13746(14) 0.24065(8) 0.0267(4) Uani 1 1 d . . . . .
H10 H 0.503771 1.178722 0.229819 0.032 Uiso 1 1 calc R U . . .
C11 C 0.43021(15) 1.04027(13) 0.27197(8) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.0934(2) 0.9478(2) 0.27831(12) 0.0226(6) Uani 0.714(3) 1 d . . P A 1
H12 H 0.092397 0.866616 0.267449 0.027 Uiso 0.714(3) 1 calc R U P A 1
C13 C -0.0094(2) 0.9732(2) 0.23181(13) 0.0302(6) Uani 0.714(3) 1 d . . P A 1
H13A H -0.018367 1.048690 0.245658 0.045 Uiso 0.714(3) 1 calc R U P A 1
H13B H -0.082894 0.917589 0.233950 0.045 Uiso 0.714(3) 1 calc R U P A 1
H13C H 0.007320 0.969549 0.186028 0.045 Uiso 0.714(3) 1 calc R U P A 1
C14 C 0.0699(2) 0.9634(2) 0.35060(12) 0.0321(6) Uani 0.714(3) 1 d . . P A 1
H14A H 0.122307 0.928800 0.379558 0.048 Uiso 0.714(3) 1 calc R U P A 1
H14B H -0.013101 0.927505 0.352429 0.048 Uiso 0.714(3) 1 calc R U P A 1
H14C H 0.085508 1.043938 0.365743 0.048 Uiso 0.714(3) 1 calc R U P A 1
C15 C 0.54461(15) 1.00101(14) 0.28741(8) 0.0243(4) Uani 1 1 d . . . . .
H15 H 0.522990 0.916851 0.281484 0.029 Uiso 1 1 calc R U . . .
C16 C 0.63265(16) 1.03981(16) 0.24002(9) 0.0315(4) Uani 1 1 d . . . . .
H16A H 0.591166 1.023488 0.193894 0.047 Uiso 1 1 calc R U . . .
H16B H 0.696398 0.999754 0.245631 0.047 Uiso 1 1 calc R U . . .
H16C H 0.666626 1.120960 0.250247 0.047 Uiso 1 1 calc R U . . .
C17 C 0.60656(16) 1.03895(16) 0.35968(9) 0.0326(4) Uani 1 1 d . . . . .
H17A H 0.617910 1.120547 0.369140 0.049 Uiso 1 1 calc R U . . .
H17B H 0.683957 1.019743 0.365908 0.049 Uiso 1 1 calc R U . . .
H17C H 0.557360 1.000773 0.390092 0.049 Uiso 1 1 calc R U . . .
C18 C 0.44854(14) 0.59742(13) 0.36137(7) 0.0172(3) Uani 1 1 d . . . . .
C19 C 0.56912(14) 0.62470(14) 0.35386(7) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.62856(15) 0.53804(14) 0.35087(8) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.710066 0.555176 0.346178 0.029 Uiso 1 1 calc R U . . .
C21 C 0.57108(15) 0.42788(14) 0.35459(8) 0.0262(4) Uani 1 1 d . . . . .
H21 H 0.612697 0.369912 0.351894 0.031 Uiso 1 1 calc R U . . .
C22 C 0.45311(15) 0.40224(14) 0.36224(8) 0.0232(4) Uani 1 1 d . . . . .
H22 H 0.413903 0.326188 0.364245 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39008(14) 0.48631(13) 0.36711(7) 0.0191(3) Uani 1 1 d . . . . .
C24 C 0.63888(15) 0.74498(15) 0.35341(8) 0.0262(4) Uani 1 1 d . . . . .
H24 H 0.580612 0.792403 0.343822 0.031 Uiso 1 1 calc R U . . .
C25 C 0.71902(16) 0.75678(18) 0.30005(9) 0.0367(5) Uani 1 1 d . . . . .
H25A H 0.784390 0.720518 0.312061 0.055 Uiso 1 1 calc R U . . .
H25B H 0.751334 0.836733 0.296877 0.055 Uiso 1 1 calc R U . . .
H25C H 0.672733 0.720644 0.256991 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7139(2) 0.79081(17) 0.42188(10) 0.0406(5) Uani 1 1 d . . . . .
H26A H 0.661715 0.789024 0.455619 0.061 Uiso 1 1 calc R U . . .
H26B H 0.757652 0.868506 0.420699 0.061 Uiso 1 1 calc R U . . .
H26C H 0.770157 0.744196 0.433075 0.061 Uiso 1 1 calc R U . . .
C27 C 0.26184(14) 0.45281(13) 0.37800(8) 0.0213(4) Uani 1 1 d . . . . .
H27 H 0.234376 0.523258 0.386966 0.026 Uiso 1 1 calc R U . . .
C28 C 0.18467(16) 0.38637(16) 0.31468(9) 0.0329(4) Uani 1 1 d . . . . .
H28A H 0.196577 0.430038 0.276929 0.049 Uiso 1 1 calc R U . . .
H28B H 0.100949 0.371625 0.320198 0.049 Uiso 1 1 calc R U . . .
H28C H 0.206931 0.314773 0.306261 0.049 Uiso 1 1 calc R U . . .
C29 C 0.24623(17) 0.38499(15) 0.43766(9) 0.0312(4) Uani 1 1 d . . . . .
H29A H 0.264766 0.311937 0.428044 0.047 Uiso 1 1 calc R U . . .
H29B H 0.163953 0.373244 0.445673 0.047 Uiso 1 1 calc R U . . .
H29C H 0.299989 0.426497 0.477336 0.047 Uiso 1 1 calc R U . . .
C30 C 0.22566(15) 0.54317(13) 0.03310(7) 0.0214(4) Uani 1 1 d . . . . .
H30A H 0.296426 0.585215 0.016563 0.026 Uiso 1 1 calc R U . . .
H30B H 0.193628 0.470990 0.004227 0.026 Uiso 1 1 calc R U . . .
C31 C 0.13152(14) 0.61210(13) 0.03179(7) 0.0215(4) Uani 1 1 d . . . . .
H31A H 0.056532 0.564001 0.040625 0.026 Uiso 1 1 calc R U . . .
H31B H 0.116109 0.635880 -0.013228 0.026 Uiso 1 1 calc R U . . .
C32 C 0.39048(14) 0.45062(13) 0.11939(8) 0.0202(3) Uani 1 1 d . . . . .
C33 C 0.41193(15) 0.39617(14) 0.06099(8) 0.0253(4) Uani 1 1 d . . . . .
H33 H 0.359519 0.391506 0.020327 0.030 Uiso 1 1 calc R U . . .
C34 C 0.50887(16) 0.34924(14) 0.06226(9) 0.0285(4) Uani 1 1 d . . . . .
H34 H 0.522361 0.311742 0.022553 0.034 Uiso 1 1 calc R U . . .
C35 C 0.58637(16) 0.35655(15) 0.12101(9) 0.0295(4) Uani 1 1 d . . . . .
H35 H 0.653209 0.324515 0.121593 0.035 Uiso 1 1 calc R U . . .
C36 C 0.56644(16) 0.41084(15) 0.17928(9) 0.0290(4) Uani 1 1 d . . . . .
H36 H 0.619779 0.416132 0.219669 0.035 Uiso 1 1 calc R U . . .
C37 C 0.46861(15) 0.45725(14) 0.17835(8) 0.0234(4) Uani 1 1 d . . . . .
H37 H 0.454874 0.493833 0.218279 0.028 Uiso 1 1 calc R U . . .
C38 C 0.13959(14) 0.40553(13) 0.13073(7) 0.0214(4) Uani 1 1 d . . . . .
C39 C 0.05440(15) 0.43513(15) 0.16478(8) 0.0270(4) Uani 1 1 d . . . . .
H39 H 0.063750 0.511425 0.181879 0.032 Uiso 1 1 calc R U . . .
C40 C -0.04466(17) 0.35445(17) 0.17421(9) 0.0338(5) Uani 1 1 d . . . . .
H40 H -0.103414 0.375819 0.196714 0.041 Uiso 1 1 calc R U . . .
C41 C -0.05687(17) 0.24312(17) 0.15060(9) 0.0380(5) Uani 1 1 d . . . . .
H41 H -0.123228 0.187353 0.157775 0.046 Uiso 1 1 calc R U . . .
C42 C 0.02718(18) 0.21305(16) 0.11666(10) 0.0374(5) Uani 1 1 d . . . . .
H42 H 0.017958 0.136499 0.100145 0.045 Uiso 1 1 calc R U . . .
C43 C 0.12499(17) 0.29317(14) 0.10634(9) 0.0298(4) Uani 1 1 d . . . . .
H43 H 0.182164 0.271513 0.082617 0.036 Uiso 1 1 calc R U . . .
C44 C 0.03145(14) 0.76880(14) 0.09575(8) 0.0217(4) Uani 1 1 d . . . . .
C45 C -0.00555(15) 0.84884(15) 0.05893(8) 0.0287(4) Uani 1 1 d . . . . .
H45 H 0.048117 0.894147 0.035444 0.034 Uiso 1 1 calc R U . . .
C46 C -0.12012(16) 0.86302(18) 0.05625(9) 0.0361(5) Uani 1 1 d . . . . .
H46 H -0.144462 0.918410 0.031280 0.043 Uiso 1 1 calc R U . . .
C47 C -0.19905(16) 0.79698(17) 0.08970(9) 0.0339(4) Uani 1 1 d . . . . .
H47 H -0.277941 0.806199 0.087153 0.041 Uiso 1 1 calc R U . . .
C48 C -0.16390(17) 0.71815(18) 0.12659(10) 0.0393(5) Uani 1 1 d . . . . .
H48 H -0.218319 0.672645 0.149583 0.047 Uiso 1 1 calc R U . . .
C49 C -0.04787(16) 0.70487(17) 0.13031(10) 0.0375(5) Uani 1 1 d . . . . .
H49 H -0.023083 0.651448 0.156820 0.045 Uiso 1 1 calc R U . . .
C50 C 0.25320(13) 0.85236(13) 0.05314(7) 0.0185(3) Uani 1 1 d . . . . .
C51 C 0.27312(14) 0.83984(14) -0.01236(8) 0.0222(4) Uani 1 1 d . . . . .
H51 H 0.245499 0.768490 -0.038197 0.027 Uiso 1 1 calc R U . . .
C52 C 0.33306(15) 0.93091(15) -0.04017(8) 0.0279(4) Uani 1 1 d . . . . .
H52 H 0.346710 0.921652 -0.084872 0.034 Uiso 1 1 calc R U . . .
C53 C 0.37304(15) 1.03516(15) -0.00303(9) 0.0288(4) Uani 1 1 d . . . . .
H53 H 0.413698 1.097485 -0.022323 0.035 Uiso 1 1 calc R U . . .
C54 C 0.35384(15) 1.04884(14) 0.06232(9) 0.0272(4) Uani 1 1 d . . . . .
H54 H 0.381043 1.120539 0.087794 0.033 Uiso 1 1 calc R U . . .
C55 C 0.29486(14) 0.95766(13) 0.09043(8) 0.0231(4) Uani 1 1 d . . . . .
H55 H 0.282728 0.966943 0.135416 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1076(2) 0.6413(3) 0.51421(11) 0.0702(8) Uani 1 1 d . . . . .
H56 H 0.109465 0.598354 0.473724 0.084 Uiso 1 1 calc R U . . .
C57 C 0.0892(2) 0.7456(3) 0.51227(12) 0.0642(8) Uani 1 1 d . . . . .
H57 H 0.077171 0.774952 0.470784 0.077 Uiso 1 1 calc R U . . .
C58 C 0.0878(3) 0.8097(3) 0.57073(14) 0.0830(10) Uani 1 1 d . . . . .
H58 H 0.075604 0.883571 0.569992 0.100 Uiso 1 1 calc R U . . .
C59 C 0.1048(3) 0.7639(3) 0.63124(14) 0.0902(11) Uani 1 1 d . U . . .
H59 H 0.104082 0.807004 0.671888 0.108 Uiso 1 1 calc R U . . .
C60 C 0.1222(2) 0.6586(4) 0.63192(13) 0.0834(10) Uani 1 1 d . U . . .
H60 H 0.133481 0.628371 0.673161 0.100 Uiso 1 1 calc R U . . .
C61 C 0.1239(2) 0.5949(3) 0.57373(13) 0.0806(9) Uani 1 1 d . . . . .
H61 H 0.135913 0.520850 0.574241 0.097 Uiso 1 1 calc R U . . .
C12A C 0.1027(5) 0.9693(5) 0.3027(3) 0.0210(14) Uiso 0.286(3) 1 d . . P A 2
H12A H 0.117288 0.908532 0.330390 0.025 Uiso 0.286(3) 1 calc R U P A 2
C13A C 0.0103(6) 0.9193(6) 0.2429(3) 0.0317(15) Uiso 0.286(3) 1 d . . P A 2
H13D H -0.064330 0.884362 0.257517 0.048 Uiso 0.286(3) 1 calc R U P A 2
H13E H 0.037280 0.862294 0.216834 0.048 Uiso 0.286(3) 1 calc R U P A 2
H13F H -0.002574 0.978740 0.215267 0.048 Uiso 0.286(3) 1 calc R U P A 2
C14A C 0.0591(6) 1.0575(6) 0.3445(3) 0.0378(16) Uiso 0.286(3) 1 d . . P A 2
H14D H 0.032660 1.110200 0.315527 0.057 Uiso 0.286(3) 1 calc R U P A 2
H14E H 0.124129 1.098871 0.379249 0.057 Uiso 0.286(3) 1 calc R U P A 2
H14F H -0.007291 1.019430 0.365207 0.057 Uiso 0.286(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 P1 C38 105.97(7) . . ?
C32 P1 C30 105.00(7) . . ?
C38 P1 C30 102.05(7) . . ?
C32 P1 Be1 117.96(7) . . ?
C38 P1 Be1 120.41(8) . . ?
C30 P1 Be1 103.07(7) . . ?
N2 Al1 N1 94.62(5) . . ?
N2 Al1 Be1 126.29(7) . . ?
N1 Al1 Be1 120.58(6) . . ?
N2 Al1 I1 100.17(4) . . ?
N1 Al1 I1 99.92(4) . . ?
Be1 Al1 I1 110.67(5) . . ?
C2 N1 C6 116.41(12) . . ?
C2 N1 Al1 119.80(11) . . ?
C6 N1 Al1 123.72(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 Be1 P2 89.39(7) . . ?
P1 Be1 Al1 128.08(9) . . ?
P2 Be1 Al1 122.01(9) . . ?
P1 Be1 I2 94.50(7) . . ?
P2 Be1 I2 98.66(7) . . ?
Al1 Be1 I2 116.91(8) . . ?
C50 P2 C44 102.94(7) . . ?
C50 P2 C31 107.16(7) . . ?
C44 P2 C31 99.14(7) . . ?
C50 P2 Be1 112.49(7) . . ?
C44 P2 Be1 129.15(7) . . ?
C31 P2 Be1 103.63(7) . . ?
C4 N2 C18 116.36(12) . . ?
C4 N2 Al1 119.01(10) . . ?
C18 N2 Al1 124.40(9) . . ?
N1 C2 C3 123.27(14) . . ?
N1 C2 C1 121.57(14) . . ?
C3 C2 C1 115.11(14) . . ?
C4 C3 C2 127.47(14) . . ?
C4 C3 H3 116.3 . . ?
C2 C3 H3 116.3 . . ?
N2 C4 C3 123.08(14) . . ?
N2 C4 C5 120.70(14) . . ?
C3 C4 C5 116.21(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.00(15) . . ?
C11 C6 N1 119.00(14) . . ?
C7 C6 N1 119.90(14) . . ?
C8 C7 C6 117.75(16) . . ?
C8 C7 C12 118.43(17) . . ?
C6 C7 C12 123.48(16) . . ?
C8 C7 C12A 119.5(3) . . ?
C6 C7 C12A 120.8(3) . . ?
C9 C8 C7 121.80(17) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.82(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.27(16) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.23(16) . . ?
C10 C11 C15 119.60(15) . . ?
C6 C11 C15 122.16(14) . . ?
C13 C12 C7 114.36(19) . . ?
C13 C12 C14 108.4(2) . . ?
C7 C12 C14 111.24(19) . . ?
C13 C12 H12 107.5 . . ?
C7 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 112.72(14) . . ?
C11 C15 C17 112.27(14) . . ?
C16 C15 C17 109.18(14) . . ?
C11 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.90(15) . . ?
C23 C18 N2 120.33(14) . . ?
C19 C18 N2 118.72(13) . . ?
C20 C19 C18 118.36(15) . . ?
C20 C19 C24 118.78(15) . . ?
C18 C19 C24 122.74(15) . . ?
C21 C20 C19 121.27(16) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.85(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.21(15) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 118.35(15) . . ?
C22 C23 C27 118.46(14) . . ?
C18 C23 C27 123.19(14) . . ?
C19 C24 C25 112.91(15) . . ?
C19 C24 C26 110.68(14) . . ?
C25 C24 C26 109.42(15) . . ?
C19 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 109.61(14) . . ?
C23 C27 C29 112.84(14) . . ?
C28 C27 C29 110.36(14) . . ?
C23 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 107.68(10) . . ?
C31 C30 H30A 110.2 . . ?
P1 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
P1 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 P2 112.57(10) . . ?
C30 C31 H31A 109.1 . . ?
P2 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
P2 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 119.01(15) . . ?
C37 C32 P1 118.79(12) . . ?
C33 C32 P1 122.17(12) . . ?
C34 C33 C32 120.33(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.31(16) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.96(17) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.91(16) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.48(15) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C39 C38 C43 118.87(16) . . ?
C39 C38 P1 118.01(12) . . ?
C43 C38 P1 123.11(14) . . ?
C38 C39 C40 120.86(17) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.53(19) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 119.97(18) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.73(18) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C38 120.02(18) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C49 C44 C45 118.72(16) . . ?
C49 C44 P2 119.42(13) . . ?
C45 C44 P2 121.65(13) . . ?
C46 C45 C44 120.44(17) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 120.23(18) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.13(17) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.81(18) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.64(18) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C55 119.02(14) . . ?
C51 C50 P2 123.34(12) . . ?
C55 C50 P2 117.63(12) . . ?
C52 C51 C50 120.36(15) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 120.19(16) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.06(16) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 119.85(16) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 120.50(15) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C57 C56 C61 121.8(3) . . ?
C57 C56 H56 119.1 . . ?
C61 C56 H56 119.1 . . ?
C56 C57 C58 119.8(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 118.9(3) . . ?
C57 C58 H58 120.5 . . ?
C59 C58 H58 120.5 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 120.9(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C56 118.3(3) . . ?
C60 C61 H61 120.8 . . ?
C56 C61 H61 120.8 . . ?
C13A C12A C14A 109.5(5) . . ?
C13A C12A C7 103.1(5) . . ?
C14A C12A C7 115.3(5) . . ?
C13A C12A H12A 109.6 . . ?
C14A C12A H12A 109.6 . . ?
C7 C12A H12A 109.6 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.7218(5) . ?
P1 C32 1.8176(17) . ?
P1 C38 1.8265(16) . ?
P1 C30 1.8469(15) . ?
P1 Be1 2.228(2) . ?
Al1 N2 1.9431(13) . ?
Al1 N1 1.9516(13) . ?
Al1 Be1 2.368(2) . ?
N1 C2 1.337(2) . ?
N1 C6 1.455(2) . ?
C1 C2 1.517(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Be1 P2 2.286(2) . ?
Be1 I2 2.425(2) . ?
P2 C50 1.8135(16) . ?
P2 C44 1.8295(17) . ?
P2 C31 1.8427(16) . ?
N2 C4 1.3444(19) . ?
N2 C18 1.458(2) . ?
C2 C3 1.396(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.409(2) . ?
C6 C7 1.409(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.532(3) . ?
C7 C12A 1.574(7) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.523(2) . ?
C12 C13 1.530(3) . ?
C12 C14 1.543(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.534(2) . ?
C15 C17 1.536(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.404(2) . ?
C18 C19 1.409(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.520(2) . ?
C20 C21 1.382(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.517(2) . ?
C24 C25 1.528(3) . ?
C24 C26 1.533(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(2) . ?
C27 C29 1.536(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.530(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.390(2) . ?
C32 C33 1.401(2) . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 C43 1.393(2) . ?
C39 C40 1.393(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.385(2) . ?
C44 C45 1.389(2) . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.391(2) . ?
C50 C55 1.395(2) . ?
C51 C52 1.386(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.347(4) . ?
C56 C61 1.388(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.353(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.375(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C12A C13A 1.501(8) . ?
C12A C14A 1.544(9) . ?
C12A H12A 1.0000 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -171.93(15) . . . . ?
Al1 N1 C2 C3 10.9(2) . . . . ?
C6 N1 C2 C1 5.5(2) . . . . ?
Al1 N1 C2 C1 -171.69(12) . . . . ?
N1 C2 C3 C4 17.7(3) . . . . ?
C1 C2 C3 C4 -159.82(16) . . . . ?
C18 N2 C4 C3 166.21(14) . . . . ?
Al1 N2 C4 C3 -19.1(2) . . . . ?
C18 N2 C4 C5 -12.5(2) . . . . ?
Al1 N2 C4 C5 162.21(11) . . . . ?
C2 C3 C4 N2 -13.0(3) . . . . ?
C2 C3 C4 C5 165.74(15) . . . . ?
C2 N1 C6 C11 90.55(17) . . . . ?
Al1 N1 C6 C11 -92.44(15) . . . . ?
C2 N1 C6 C7 -85.86(18) . . . . ?
Al1 N1 C6 C7 91.15(16) . . . . ?
C11 C6 C7 C8 -3.0(2) . . . . ?
N1 C6 C7 C8 173.35(14) . . . . ?
C11 C6 C7 C12 170.21(17) . . . . ?
N1 C6 C7 C12 -13.5(2) . . . . ?
C11 C6 C7 C12A -166.8(3) . . . . ?
N1 C6 C7 C12A 9.5(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C12 C7 C8 C9 -173.77(18) . . . . ?
C12A C7 C8 C9 163.8(3) . . . . ?
C7 C8 C9 C10 2.5(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C9 C10 C11 C6 -1.5(2) . . . . ?
C9 C10 C11 C15 179.16(15) . . . . ?
C7 C6 C11 C10 3.8(2) . . . . ?
N1 C6 C11 C10 -172.55(13) . . . . ?
C7 C6 C11 C15 -176.84(14) . . . . ?
N1 C6 C11 C15 6.8(2) . . . . ?
C8 C7 C12 C13 17.3(3) . . . . ?
C6 C7 C12 C13 -155.88(19) . . . . ?
C8 C7 C12 C14 -106.0(2) . . . . ?
C6 C7 C12 C14 80.8(2) . . . . ?
C10 C11 C15 C16 -26.4(2) . . . . ?
C6 C11 C15 C16 154.29(15) . . . . ?
C10 C11 C15 C17 97.43(18) . . . . ?
C6 C11 C15 C17 -81.91(19) . . . . ?
C4 N2 C18 C23 86.09(17) . . . . ?
Al1 N2 C18 C23 -88.31(15) . . . . ?
C4 N2 C18 C19 -91.29(16) . . . . ?
Al1 N2 C18 C19 94.31(14) . . . . ?
C23 C18 C19 C20 1.3(2) . . . . ?
N2 C18 C19 C20 178.67(13) . . . . ?
C23 C18 C19 C24 -174.62(14) . . . . ?
N2 C18 C19 C24 2.7(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C24 C19 C20 C21 176.60(15) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C21 C22 C23 C18 2.5(2) . . . . ?
C21 C22 C23 C27 -177.79(14) . . . . ?
C19 C18 C23 C22 -2.8(2) . . . . ?
N2 C18 C23 C22 179.91(13) . . . . ?
C19 C18 C23 C27 177.52(13) . . . . ?
N2 C18 C23 C27 0.2(2) . . . . ?
C20 C19 C24 C25 46.3(2) . . . . ?
C18 C19 C24 C25 -137.77(15) . . . . ?
C20 C19 C24 C26 -76.73(19) . . . . ?
C18 C19 C24 C26 99.18(18) . . . . ?
C22 C23 C27 C28 -70.85(18) . . . . ?
C18 C23 C27 C28 108.86(17) . . . . ?
C22 C23 C27 C29 52.58(19) . . . . ?
C18 C23 C27 C29 -127.71(16) . . . . ?
C32 P1 C30 C31 -173.07(10) . . . . ?
C38 P1 C30 C31 76.54(12) . . . . ?
Be1 P1 C30 C31 -48.98(12) . . . . ?
P1 C30 C31 P2 51.35(13) . . . . ?
C50 P2 C31 C30 90.52(12) . . . . ?
C44 P2 C31 C30 -162.80(11) . . . . ?
Be1 P2 C31 C30 -28.62(13) . . . . ?
C38 P1 C32 C37 -95.86(13) . . . . ?
C30 P1 C32 C37 156.60(13) . . . . ?
Be1 P1 C32 C37 42.56(15) . . . . ?
C38 P1 C32 C33 86.04(14) . . . . ?
C30 P1 C32 C33 -21.50(15) . . . . ?
Be1 P1 C32 C33 -135.53(13) . . . . ?
C37 C32 C33 C34 0.4(2) . . . . ?
P1 C32 C33 C34 178.52(13) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C35 C36 C37 C32 -0.4(3) . . . . ?
C33 C32 C37 C36 0.1(2) . . . . ?
P1 C32 C37 C36 -178.03(13) . . . . ?
C32 P1 C38 C39 148.66(13) . . . . ?
C30 P1 C38 C39 -101.68(13) . . . . ?
Be1 P1 C38 C39 11.48(16) . . . . ?
C32 P1 C38 C43 -31.25(15) . . . . ?
C30 P1 C38 C43 78.41(15) . . . . ?
Be1 P1 C38 C43 -168.43(13) . . . . ?
C43 C38 C39 C40 -0.4(2) . . . . ?
P1 C38 C39 C40 179.67(13) . . . . ?
C38 C39 C40 C41 1.4(3) . . . . ?
C39 C40 C41 C42 -1.5(3) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C41 C42 C43 C38 0.4(3) . . . . ?
C39 C38 C43 C42 -0.5(2) . . . . ?
P1 C38 C43 C42 179.43(14) . . . . ?
C50 P2 C44 C49 -172.86(14) . . . . ?
C31 P2 C44 C49 77.04(15) . . . . ?
Be1 P2 C44 C49 -38.98(18) . . . . ?
C50 P2 C44 C45 12.58(15) . . . . ?
C31 P2 C44 C45 -97.52(14) . . . . ?
Be1 P2 C44 C45 146.46(13) . . . . ?
C49 C44 C45 C46 -0.9(3) . . . . ?
P2 C44 C45 C46 173.70(14) . . . . ?
C44 C45 C46 C47 -0.6(3) . . . . ?
C45 C46 C47 C48 1.0(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C45 C44 C49 C48 2.0(3) . . . . ?
P2 C44 C49 C48 -172.76(15) . . . . ?
C47 C48 C49 C44 -1.6(3) . . . . ?
C44 P2 C50 C51 -105.52(14) . . . . ?
C31 P2 C50 C51 -1.55(15) . . . . ?
Be1 P2 C50 C51 111.71(14) . . . . ?
C44 P2 C50 C55 75.26(13) . . . . ?
C31 P2 C50 C55 179.24(12) . . . . ?
Be1 P2 C50 C55 -67.51(14) . . . . ?
C55 C50 C51 C52 -0.3(2) . . . . ?
P2 C50 C51 C52 -179.49(12) . . . . ?
C50 C51 C52 C53 -0.3(2) . . . . ?
C51 C52 C53 C54 0.3(3) . . . . ?
C52 C53 C54 C55 0.2(3) . . . . ?
C53 C54 C55 C50 -0.8(2) . . . . ?
C51 C50 C55 C54 0.9(2) . . . . ?
P2 C50 C55 C54 -179.88(13) . . . . ?
C61 C56 C57 C58 0.9(4) . . . . ?
C56 C57 C58 C59 -0.5(4) . . . . ?
C57 C58 C59 C60 0.0(4) . . . . ?
C58 C59 C60 C61 0.1(4) . . . . ?
C59 C60 C61 C56 0.2(4) . . . . ?
C57 C56 C61 C60 -0.7(4) . . . . ?
C8 C7 C12A C13A 73.3(5) . . . . ?
C6 C7 C12A C13A -123.1(4) . . . . ?
C8 C7 C12A C14A -45.9(6) . . . . ?
C6 C7 C12A C14A 117.7(5) . . . . ?
