# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_LeWu008_TiWe_refine2_a_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 2417544'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-27
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         '2(C48 H70 Al B N P), C5 H12'
_chemical_formula_sum            'C101 H152 Al2 B2 N2 P2'
_chemical_formula_weight         1531.76
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
Al Al 0.2130 0.2455 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   10.6564(2)
_cell_length_b                   10.7517(2)
_cell_length_c                   20.7177(5)
_cell_angle_alpha                88.332(2)
_cell_angle_beta                 80.801(2)
_cell_angle_gamma                84.137(2)
_cell_volume                     2330.74(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23543
_cell_measurement_theta_min      4.1160
_cell_measurement_theta_max      74.6060

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (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.
;
_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 6 8 0.0710
7 -1 0 0.0407
0 -6 -8 0.1019
2 0 13 0.0357
3 -6 3 0.1044
0 5 10 0.0603
-1 1 13 0.0299
1 -1 -13 0.0364
0 -7 3 0.1354
-6 0 5 0.0509
-1 2 -13 0.0336
-6 0 -7 0.0440
3 -6 -5 0.0887
5 -5 0 0.0739
6 -2 6 0.0469
4 4 10 0.0700
-4 5 2 0.0726
-2 6 -6 0.0746

_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.937
_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   -125.00 -91.00   0.50    0.42    --  -79.50 -61.00 -77.59   68
  2  ω   -125.00 -91.00   0.50    0.42    --  -79.50 -60.00 -18.02   68
  3  ω   -127.00 -92.00   0.50    0.42    --  -79.50 -55.00  73.44   70
  4  ω   -129.00 -93.00   0.50    0.42    --  -79.50 -48.00  36.98   72
  5  ω   -128.00 -93.00   0.50    0.42    --  -79.50 -49.00-150.75   70
  6  ω   -110.00 -31.00   0.50    0.42    --  -60.07 -15.00  90.00  158
  7  ω   -127.00 -92.00   0.50    0.42    --  -79.50 -55.00 142.06   70
  8  ω   -103.00 -68.00   0.50    0.42    --  -54.00 -50.00 125.06   70
  9  ω   -101.00 -61.00   0.50    0.42    --  -50.00 -39.00  66.67   80
 10  ω    -54.00 -26.00   0.50    0.42    --  -14.00 -59.00 119.22   56
 11  ω    -82.00 -47.00   0.50    0.42    --  -34.00 -52.00 -15.75   70
 12  ω    -95.00 -60.00   0.50    0.42    --  -46.00 -48.00  24.48   70
 13  ω    -98.00 -63.00   0.50    0.42    --  -50.00 -51.00 -43.62   70
 14  ω   -100.00 -63.00   0.50    0.42    --  -50.00 -45.00 -91.53   74
 15  ω    -95.00 -60.00   0.50    0.42    --  -46.00 -48.00-152.21   70
 16  ω    -54.00 -26.00   0.50    0.42    --  -14.00 -58.00-157.01   56
 17  ω     46.00 133.00   0.50    0.42    --   82.23  15.00 -60.00  174
 18  ω     97.00 136.00   0.50    0.42    --   85.25  40.00-152.81   78
 19  ω     46.00 133.00   0.50    0.42    --   82.23  15.00-180.00  174
 20  ω     46.00 133.00   0.50    0.42    --   82.23  15.00  30.00  174
 21  ω     98.00 136.00   0.50    0.42    --   85.25  43.00 -30.07   76
 22  ω     98.00 135.00   0.50    0.42    --   85.25  45.00 171.67   74
 23  ω     46.00 133.00   0.50    0.42    --   82.23  15.00  90.00  174
 24  ω     20.00  86.00   0.50    0.42    --   58.47-126.00-120.00  132
 25  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00-120.00  100
 26  ω     41.00  93.00   0.50    0.42    --   85.25-102.00 -27.67  104
 27  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00 -90.00  100
 28  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00  30.00  100
 29  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00  60.00  100
 30  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00 120.00  100
 31  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00   0.00  100
 32  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00-180.00  100
 33  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00-150.00  100
 34  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00 -60.00  100
 35  ω     16.00  66.00   0.50    0.42    --   58.47 -95.00  90.00  100
 36  ω    105.00 131.00   0.50    0.42    --   85.25 110.00 157.69   52
 37  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00 150.00  100
 38  ω     40.00  90.00   0.50    0.42    --   82.23 -95.00  90.00  100
 39  ω   -102.00 -32.00   0.50    0.42    --  -79.50 131.00 122.70  140
 40  ω    -97.00 -33.00   0.50    0.42    --  -79.50 116.00 138.32  128
 41  ω    -97.00 -33.00   0.50    0.42    --  -79.50 115.00 122.13  128
 42  ω    -97.00 -32.00   0.50    0.42    --  -78.00 114.00-100.07  130
 43  ω    -97.00 -33.00   0.50    0.42    --  -79.50 116.00-164.22  128
 44  ω    -97.00 -33.00   0.50    0.42    --  -79.50 115.00 -14.89  128
 45  ω    -97.00 -33.00   0.50    0.42    --  -79.50 115.00   3.91  128
 46  ω    -97.00 -33.00   0.50    0.42    --  -79.50 116.00  66.97  128
 47  ω   -126.00 -96.00   0.50    0.42    --  -79.50-116.00 176.26   60
 48  ω   -125.00 -97.00   0.50    0.42    --  -79.50-113.00 -22.30   56
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0224203000
_diffrn_orient_matrix_UB_12      -0.0830309000
_diffrn_orient_matrix_UB_13      0.0618151000
_diffrn_orient_matrix_UB_21      -0.1399220000
_diffrn_orient_matrix_UB_22      -0.0051166000
_diffrn_orient_matrix_UB_23      -0.0093382000
_diffrn_orient_matrix_UB_31      0.0397279000
_diffrn_orient_matrix_UB_32      -0.1176031000
_diffrn_orient_matrix_UB_33      -0.0420362000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            46152
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.134
_diffrn_reflns_theta_max         75.165
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9235
_reflns_number_gt                8334
_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 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_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          
;
 The reflections [1 1 3] [-2 1 0] were removed from refinement as outliers. 
 The pentane molecule is on a special position. The distances between the 
 pentane atoms C1 to C2, C2 to C3, C3 to C4, C4 to C5 and C1 to C3, C3 to C5, 
 C2 to C4 were restrained to the value 1.531 with esd = 0.002 and 2.552 with 
 esd = 0.003.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0505P)²+0.9076P] 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         9235
_refine_ls_number_parameters     535
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.041
_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
B1_1 B 0.34692(13) 0.23324(13) 0.86456(7) 0.0163(3) Uani 1 1 d . . . . .
N1_1 N 0.30725(9) 0.11060(9) 0.87482(5) 0.0169(2) Uani 1 1 d . . . . .
P1_1 P 0.41573(3) 0.25454(3) 0.76945(2) 0.01565(8) Uani 1 1 d . . . . .
Al1_1 Al 0.38637(3) 0.04479(3) 0.79391(2) 0.01657(9) Uani 1 1 d . . . . .
C1_2 C 0.38895(12) 0.33480(11) 0.91187(6) 0.0188(2) Uani 1 1 d . . . . .
C2_2 C 0.39097(13) 0.46378(12) 0.87774(6) 0.0225(3) Uani 1 1 d . . . . .
H2A_2 H 0.453905 0.458200 0.837631 0.034 Uiso 1 1 calc R U . . .
H2B_2 H 0.414096 0.524507 0.907078 0.034 Uiso 1 1 calc R U . . .
H2C_2 H 0.306183 0.490778 0.866773 0.034 Uiso 1 1 calc R U . . .
C3_2 C 0.31922(15) 0.35783(13) 0.98217(6) 0.0267(3) Uani 1 1 d . . . . .
H3A_2 H 0.321225 0.278991 1.007116 0.040 Uiso 1 1 calc R U . . .
H3B_2 H 0.230316 0.390544 0.981041 0.040 Uiso 1 1 calc R U . . .
H3C_2 H 0.361762 0.418622 1.003096 0.040 Uiso 1 1 calc R U . . .
C4_2 C 0.52962(13) 0.28725(13) 0.91675(7) 0.0248(3) Uani 1 1 d . . . . .
H4A_2 H 0.532100 0.207816 0.941161 0.037 Uiso 1 1 calc R U . . .
H4B_2 H 0.567447 0.349127 0.939472 0.037 Uiso 1 1 calc R U . . .
H4C_2 H 0.578153 0.274775 0.872700 0.037 Uiso 1 1 calc R U . . .
C1_3 C 0.24624(12) 0.05231(11) 0.93662(6) 0.0186(2) Uani 1 1 d . . . . .
C2_3 C 0.13049(13) 0.13782(13) 0.96851(7) 0.0251(3) Uani 1 1 d . . . . .
H2A_3 H 0.094142 0.100760 1.010228 0.038 Uiso 1 1 calc R U . . .
H2B_3 H 0.065975 0.147516 0.939433 0.038 Uiso 1 1 calc R U . . .
H2C_3 H 0.157297 0.219889 0.976254 0.038 Uiso 1 1 calc R U . . .
C3_3 C 0.34130(13) 0.02150(12) 0.98421(6) 0.0216(3) Uani 1 1 d . . . . .
H3A_3 H 0.298345 -0.017392 1.023932 0.032 Uiso 1 1 calc R U . . .
H3B_3 H 0.374020 0.098567 0.995581 0.032 Uiso 1 1 calc R U . . .
H3C_3 H 0.412438 -0.036419 0.963590 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.19589(13) -0.06931(13) 0.92058(7) 0.0247(3) Uani 1 1 d . . . . .
H4A_3 H 0.153720 -0.106929 0.960891 0.037 Uiso 1 1 calc R U . . .
H4B_3 H 0.267214 -0.127444 0.900352 0.037 Uiso 1 1 calc R U . . .
H4C_3 H 0.134427 -0.051573 0.890214 0.037 Uiso 1 1 calc R U . . .
C1_4 C 0.40752(12) -0.15979(11) 0.77302(6) 0.0188(2) Uani 1 1 d . . . . .
C2_4 C 0.50261(12) -0.13788(11) 0.81145(6) 0.0194(2) Uani 1 1 d . . . . .
C3_4 C 0.58742(12) -0.05818(12) 0.77444(7) 0.0208(3) Uani 1 1 d . . . . .
C4_4 C 0.55035(12) -0.03757(11) 0.71196(6) 0.0210(3) Uani 1 1 d . . . . .
C5_4 C 0.43808(12) -0.09687(11) 0.71119(6) 0.0201(3) Uani 1 1 d . . . . .
C6_4 C 0.31302(13) -0.25557(12) 0.78637(6) 0.0227(3) Uani 1 1 d . . . . .
H6A_4 H 0.342455 -0.327985 0.758323 0.034 Uiso 1 1 calc R U . . .
H6B_4 H 0.229579 -0.218981 0.777144 0.034 Uiso 1 1 calc R U . . .
H6C_4 H 0.305382 -0.282221 0.832354 0.034 Uiso 1 1 calc R U . . .
C7_4 C 0.52844(13) -0.20652(13) 0.87275(7) 0.0245(3) Uani 1 1 d . . . . .
H7A_4 H 0.583407 -0.283986 0.861305 0.037 Uiso 1 1 calc R U . . .
H7B_4 H 0.447537 -0.226630 0.898590 0.037 Uiso 1 1 calc R U . . .
H7C_4 H 0.571273 -0.153804 0.898422 0.037 Uiso 1 1 calc R U . . .
C8_4 C 0.70134(13) -0.01064(14) 0.79629(8) 0.0301(3) Uani 1 1 d . . . . .
H8A_4 H 0.775970 -0.071883 0.785571 0.045 Uiso 1 1 calc R U . . .
H8B_4 H 0.683994 0.002121 0.843653 0.045 Uiso 1 1 calc R U . . .
H8C_4 H 0.718402 0.068862 0.773912 0.045 Uiso 1 1 calc R U . . .
C9_4 C 0.61665(14) 0.03788(13) 0.65764(7) 0.0286(3) Uani 1 1 d . . . . .
H9A_4 H 0.603570 0.006285 0.615561 0.043 Uiso 1 1 calc R U . . .
H9B_4 H 0.708280 0.031153 0.659850 0.043 Uiso 1 1 calc R U . . .
H9C_4 H 0.581587 0.125658 0.661871 0.043 Uiso 1 1 calc R U . . .
C10_4 C 0.37247(14) -0.11010(14) 0.65319(7) 0.0286(3) Uani 1 1 d . . . . .
H10A_4 H 0.436265 -0.135191 0.615129 0.043 Uiso 1 1 calc R U . . .
H10B_4 H 0.325934 -0.029912 0.643837 0.043 Uiso 1 1 calc R U . . .
H10C_4 H 0.312347 -0.173832 0.662739 0.043 Uiso 1 1 calc R U . . .
C1_5 C 0.31070(11) 0.36753(11) 0.72649(6) 0.0160(2) Uani 1 1 d . . . . .
C2_5 C 0.37758(12) 0.42527(11) 0.66984(6) 0.0175(2) Uani 1 1 d . . . . .
C3_5 C 0.31956(13) 0.52752(12) 0.63893(6) 0.0207(3) Uani 1 1 d . . . . .
H3_5 H 0.368246 0.568480 0.603712 0.025 Uiso 1 1 calc R U . . .
C4_5 C 0.19281(13) 0.57050(12) 0.65845(6) 0.0228(3) Uani 1 1 d . . . . .
H4_5 H 0.154092 0.640189 0.637142 0.027 Uiso 1 1 calc R U . . .
C5_5 C 0.12399(12) 0.50953(12) 0.70970(6) 0.0214(3) Uani 1 1 d . . . . .
H5_5 H 0.035424 0.534953 0.721465 0.026 Uiso 1 1 calc R U . . .
C6_5 C 0.17975(12) 0.41130(11) 0.74519(6) 0.0176(2) Uani 1 1 d . . . . .
C1_6 C 0.50675(12) 0.37647(11) 0.63389(6) 0.0188(2) Uani 1 1 d . . . . .
C2_6 C 0.62164(12) 0.40730(12) 0.65161(6) 0.0207(3) Uani 1 1 d . . . . .
C3_6 C 0.73703(13) 0.36814(13) 0.61218(7) 0.0260(3) Uani 1 1 d . . . . .
H3_6 H 0.815019 0.387800 0.624196 0.031 Uiso 1 1 calc R U . . .
C4_6 C 0.73961(14) 0.30112(13) 0.55585(7) 0.0298(3) Uani 1 1 d . . . . .
H4_6 H 0.818903 0.274126 0.529814 0.036 Uiso 1 1 calc R U . . .
C5_6 C 0.62637(14) 0.27363(13) 0.53763(7) 0.0276(3) Uani 1 1 d . . . . .
H5_6 H 0.628734 0.228807 0.498541 0.033 Uiso 1 1 calc R U . . .
C6_6 C 0.50869(13) 0.31036(12) 0.57548(6) 0.0224(3) Uani 1 1 d . . . . .
C1_7 C 0.08466(11) 0.35983(12) 0.79866(6) 0.0182(2) Uani 1 1 d . . . . .
C2_7 C 0.04282(12) 0.24055(12) 0.79140(6) 0.0195(3) Uani 1 1 d . . . . .
C3_7 C -0.05755(12) 0.20122(12) 0.83633(7) 0.0223(3) Uani 1 1 d . . . . .
H3_7 H -0.084741 0.120870 0.831983 0.027 Uiso 1 1 calc R U . . .
C4_7 C -0.11847(12) 0.27683(13) 0.88718(7) 0.0236(3) Uani 1 1 d . . . . .
H4_7 H -0.185852 0.247907 0.917767 0.028 Uiso 1 1 calc R U . . .
C5_7 C -0.08086(12) 0.39442(12) 0.89324(6) 0.0219(3) Uani 1 1 d . . . . .
H5_7 H -0.123546 0.446234 0.927991 0.026 Uiso 1 1 calc R U . . .
C6_7 C 0.01886(12) 0.43890(12) 0.84926(6) 0.0190(2) Uani 1 1 d . . . . .
C1_8 C 0.62267(12) 0.48805(12) 0.71049(6) 0.0216(3) Uani 1 1 d . . . . .
H1_8 H 0.535230 0.493229 0.736966 0.026 Uiso 1 1 calc R U . . .
C2_8 C 0.65073(15) 0.62133(13) 0.68890(7) 0.0314(3) Uani 1 1 d . . . . .
H2A_8 H 0.649770 0.672054 0.727553 0.047 Uiso 1 1 calc R U . . .
H2B_8 H 0.585392 0.658193 0.663773 0.047 Uiso 1 1 calc R U . . .
H2C_8 H 0.734959 0.618942 0.661583 0.047 Uiso 1 1 calc R U . . .
C3_8 C 0.71691(14) 0.43188(14) 0.75443(7) 0.0295(3) Uani 1 1 d . . . . .
H3A_8 H 0.705909 0.480563 0.794556 0.044 Uiso 1 1 calc R U . . .
H3B_8 H 0.804424 0.433965 0.731308 0.044 Uiso 1 1 calc R U . . .
H3C_8 H 0.700809 0.345128 0.765586 0.044 Uiso 1 1 calc R U . . .
C1_9 C 0.38666(14) 0.28094(13) 0.55194(7) 0.0272(3) Uani 1 1 d . . . . .
H1_9 H 0.314275 0.295844 0.588900 0.033 Uiso 1 1 calc R U . . .
C2_9 C 0.3576(2) 0.36564(16) 0.49495(9) 0.0468(4) Uani 1 1 d . . . . .
H2A_9 H 0.278198 0.345235 0.481346 0.070 Uiso 1 1 calc R U . . .
H2B_9 H 0.427865 0.353128 0.458264 0.070 Uiso 1 1 calc R U . . .
H2C_9 H 0.347861 0.453100 0.508538 0.070 Uiso 1 1 calc R U . . .
C3_9 C 0.39283(19) 0.14492(15) 0.53085(9) 0.0419(4) Uani 1 1 d . . . . .
H3A_9 H 0.307898 0.126351 0.523866 0.063 Uiso 1 1 calc R U . . .
H3B_9 H 0.421352 0.089237 0.565065 0.063 Uiso 1 1 calc R U . . .
H3C_9 H 0.453192 0.132080 0.490103 0.063 Uiso 1 1 calc R U . . .
C1_10 C 0.09602(12) 0.16133(12) 0.73174(6) 0.0221(3) Uani 1 1 d . . . . .
H1_10 H 0.189614 0.170059 0.721005 0.027 Uiso 1 1 calc R U . . .
C2_10 C 0.03426(16) 0.20917(14) 0.67255(7) 0.0317(3) Uani 1 1 d . . . . .
H2A_10 H 0.074416 0.161311 0.633841 0.048 Uiso 1 1 calc R U . . .
H2B_10 H 0.046174 0.297862 0.664830 0.048 Uiso 1 1 calc R U . . .
H2C_10 H -0.057256 0.198893 0.681175 0.048 Uiso 1 1 calc R U . . .
C3_10 C 0.07955(14) 0.02199(13) 0.74261(7) 0.0276(3) Uani 1 1 d . . . . .
H3A_10 H 0.123078 -0.024746 0.704140 0.041 Uiso 1 1 calc R U . . .
H3B_10 H -0.011586 0.010003 0.749476 0.041 Uiso 1 1 calc R U . . .
H3C_10 H 0.116629 -0.008412 0.781168 0.041 Uiso 1 1 calc R U . . .
C1_11 C 0.04377(12) 0.57512(12) 0.85642(6) 0.0215(3) Uani 1 1 d . . . . .
H1_11 H 0.122396 0.591236 0.825207 0.026 Uiso 1 1 calc R U . . .
C2_11 C -0.06799(14) 0.66567(13) 0.83904(8) 0.0299(3) Uani 1 1 d . . . . .
H2A_11 H -0.047110 0.752004 0.841057 0.045 Uiso 1 1 calc R U . . .
H2B_11 H -0.145377 0.653898 0.870254 0.045 Uiso 1 1 calc R U . . .
H2C_11 H -0.082542 0.648665 0.794749 0.045 Uiso 1 1 calc R U . . .
C3_11 C 0.06502(13) 0.60563(13) 0.92539(7) 0.0257(3) Uani 1 1 d . . . . .
H3A_11 H 0.086970 0.691843 0.926118 0.039 Uiso 1 1 calc R U . . .
H3B_11 H 0.134948 0.548218 0.937797 0.039 Uiso 1 1 calc R U . . .
H3C_11 H -0.013273 0.596346 0.956390 0.039 Uiso 1 1 calc R U . . .
C1_12 C 0.9754(14) 0.8812(12) 0.5825(5) 0.0580(18) Uani 0.5 1 d D . P A -1
H2A_12 H 0.920935 0.813764 0.595438 0.070 Uiso 0.5 1 calc R U P A -1
H2B_12 H 0.961284 0.943858 0.616980 0.070 Uiso 0.5 1 calc R U P A -1
H2C_12 H 1.065226 0.846873 0.575620 0.070 Uiso 0.5 1 calc R U P A -1
C2_12 C 0.9423(10) 0.9424(11) 0.5190(6) 0.0468(19) Uani 0.5 1 d D . P A -1
H3A_12 H 0.853134 0.981727 0.527198 0.056 Uiso 0.5 1 calc R U P A -1
H3B_12 H 0.947044 0.876797 0.485952 0.056 Uiso 0.5 1 calc R U P A -1
C3_12 C 1.0302(8) 1.0415(9) 0.4913(4) 0.0358(12) Uani 0.5 1 d D . P A -1
H4A_12 H 1.019777 1.110870 0.522751 0.043 Uiso 0.5 1 calc R U P A -1
H4B_12 H 1.120012 1.004184 0.486754 0.043 Uiso 0.5 1 calc R U P A -1
C4_12 C 1.0039(12) 1.0944(11) 0.4250(4) 0.0415(13) Uani 0.5 1 d D . P A -1
H5A_12 H 0.912058 1.124229 0.428528 0.050 Uiso 0.5 1 calc R U P A -1
H5B_12 H 1.022577 1.026575 0.392533 0.050 Uiso 0.5 1 calc R U P A -1
C5_12 C 1.0829(4) 1.2021(4) 0.4004(2) 0.0540(10) Uani 0.5 1 d D . P A -1
H6A_12 H 1.062479 1.231532 0.357714 0.065 Uiso 0.5 1 calc R U P A -1
H6B_12 H 1.174054 1.172967 0.396055 0.065 Uiso 0.5 1 calc R U P A -1
H6C_12 H 1.062973 1.270771 0.431588 0.065 Uiso 0.5 1 calc R U P A -1


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
B1_1 N1_1 1.4252(17) . ?
B1_1 C1_2 1.6298(18) . ?
B1_1 P1_1 2.0046(14) . ?
B1_1 Al1_1 2.4951(14) . ?
N1_1 C1_3 1.4918(15) . ?
N1_1 Al1_1 1.8752(11) . ?
P1_1 C1_5 1.8706(12) . ?
P1_1 Al1_1 2.3381(4) . ?
Al1_1 C1_4 2.2360(12) . ?
Al1_1 C2_4 2.2647(13) . ?
Al1_1 C5_4 2.2890(13) . ?
Al1_1 C3_4 2.2898(13) . ?
Al1_1 C4_4 2.3544(13) . ?
C1_2 C2_2 1.5387(17) . ?
C1_2 C3_2 1.5403(17) . ?
C1_2 C4_2 1.5516(18) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C4_3 1.5277(17) . ?
C1_3 C3_3 1.5295(17) . ?
C1_3 C2_3 1.5317(18) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.4261(17) . ?
C1_4 C5_4 1.4373(17) . ?
C1_4 C6_4 1.5025(17) . ?
C2_4 C3_4 1.4274(18) . ?
C2_4 C7_4 1.4998(17) . ?
C3_4 C4_4 1.4176(18) . ?
C3_4 C8_4 1.5020(18) . ?
C4_4 C5_4 1.4145(18) . ?
C4_4 C9_4 1.4945(18) . ?
C5_4 C10_4 1.5005(18) . ?
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 . ?
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 . ?
C1_5 C6_5 1.4222(17) . ?
C1_5 C2_5 1.4322(16) . ?
C2_5 C3_5 1.3956(17) . ?
C2_5 C1_6 1.5073(17) . ?
C3_5 C4_5 1.3820(19) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3797(18) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.4055(17) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C1_7 1.5100(17) . ?
C1_6 C2_6 1.4062(18) . ?
C1_6 C6_6 1.4174(18) . ?
C2_6 C3_6 1.3964(18) . ?
C2_6 C1_8 1.5198(18) . ?
C3_6 C4_6 1.384(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.382(2) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.3950(19) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C1_9 1.5247(19) . ?
C1_7 C6_7 1.4171(18) . ?
C1_7 C2_7 1.4198(17) . ?
C2_7 C3_7 1.3930(18) . ?
C2_7 C1_10 1.5209(18) . ?
C3_7 C4_7 1.3840(19) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.3797(19) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.3990(18) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C1_11 1.5304(17) . ?
C1_8 C3_8 1.5292(18) . ?
C1_8 C2_8 1.5331(19) . ?
C1_8 H1_8 1.0000 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C1_9 C2_9 1.522(2) . ?
C1_9 C3_9 1.531(2) . ?
C1_9 H1_9 1.0000 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C1_10 C3_10 1.5322(18) . ?
C1_10 C2_10 1.5341(19) . ?
C1_10 H1_10 1.0000 . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C1_11 C3_11 1.5319(18) . ?
C1_11 C2_11 1.5413(18) . ?
C1_11 H1_11 1.0000 . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C3_11 H3A_11 0.9800 . ?
C3_11 H3B_11 0.9800 . ?
C3_11 H3C_11 0.9800 . ?
C1_12 C2_12 1.528(2) . ?
C1_12 H2A_12 0.9800 . ?
C1_12 H2B_12 0.9800 . ?
C1_12 H2C_12 0.9800 . ?
C2_12 C3_12 1.5295(19) . ?
C2_12 H3A_12 0.9900 . ?
C2_12 H3B_12 0.9900 . ?
C3_12 C4_12 1.528(2) . ?
C3_12 H4A_12 0.9900 . ?
C3_12 H4B_12 0.9900 . ?
C4_12 C5_12 1.529(2) . ?
C4_12 H5A_12 0.9900 . ?
C4_12 H5B_12 0.9900 . ?
C5_12 H6A_12 0.9800 . ?
C5_12 H6B_12 0.9800 . ?
C5_12 H6C_12 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 B1_1 C1_2 133.88(11) . . ?
N1_1 B1_1 P1_1 108.45(9) . . ?
C1_2 B1_1 P1_1 114.27(9) . . ?
N1_1 B1_1 Al1_1 48.20(6) . . ?
C1_2 B1_1 Al1_1 153.77(9) . . ?
P1_1 B1_1 Al1_1 61.47(4) . . ?
B1_1 N1_1 C1_3 128.60(10) . . ?
B1_1 N1_1 Al1_1 97.29(8) . . ?
C1_3 N1_1 Al1_1 132.97(8) . . ?
C1_5 P1_1 B1_1 112.73(5) . . ?
C1_5 P1_1 Al1_1 126.34(4) . . ?
B1_1 P1_1 Al1_1 69.65(4) . . ?
N1_1 Al1_1 C1_4 122.68(5) . . ?
N1_1 Al1_1 C2_4 108.84(5) . . ?
C1_4 Al1_1 C2_4 36.94(4) . . ?
N1_1 Al1_1 C5_4 157.83(5) . . ?
C1_4 Al1_1 C5_4 37.02(4) . . ?
C2_4 Al1_1 C5_4 60.88(5) . . ?
N1_1 Al1_1 C3_4 124.78(5) . . ?
C1_4 Al1_1 C3_4 61.25(5) . . ?
C2_4 Al1_1 C3_4 36.52(4) . . ?
C5_4 Al1_1 C3_4 60.10(5) . . ?
N1_1 Al1_1 P1_1 82.63(3) . . ?
C1_4 Al1_1 P1_1 154.65(4) . . ?
C2_4 Al1_1 P1_1 139.60(4) . . ?
C5_4 Al1_1 P1_1 118.28(4) . . ?
C3_4 Al1_1 P1_1 104.80(4) . . ?
N1_1 Al1_1 C4_4 159.09(5) . . ?
C1_4 Al1_1 C4_4 60.39(4) . . ?
C2_4 Al1_1 C4_4 59.86(4) . . ?
C5_4 Al1_1 C4_4 35.44(5) . . ?
C3_4 Al1_1 C4_4 35.51(5) . . ?
P1_1 Al1_1 C4_4 95.63(3) . . ?
N1_1 Al1_1 B1_1 34.51(4) . . ?
C1_4 Al1_1 B1_1 155.61(5) . . ?
C2_4 Al1_1 B1_1 127.30(5) . . ?
C5_4 Al1_1 B1_1 167.15(5) . . ?
C3_4 Al1_1 B1_1 119.18(5) . . ?
P1_1 Al1_1 B1_1 48.87(3) . . ?
C4_4 Al1_1 B1_1 136.04(5) . . ?
C2_2 C1_2 C3_2 106.28(10) . . ?
C2_2 C1_2 C4_2 106.84(10) . . ?
C3_2 C1_2 C4_2 107.04(11) . . ?
C2_2 C1_2 B1_1 110.21(10) . . ?
C3_2 C1_2 B1_1 122.13(11) . . ?
C4_2 C1_2 B1_1 103.42(10) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
N1_1 C1_3 C4_3 109.11(10) . . ?
N1_1 C1_3 C3_3 111.68(10) . . ?
C4_3 C1_3 C3_3 108.15(10) . . ?
N1_1 C1_3 C2_3 110.24(10) . . ?
C4_3 C1_3 C2_3 106.65(10) . . ?
C3_3 C1_3 C2_3 110.84(11) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 C5_4 107.37(11) . . ?
C2_4 C1_4 C6_4 126.64(11) . . ?
C5_4 C1_4 C6_4 124.35(11) . . ?
C2_4 C1_4 Al1_1 72.63(7) . . ?
C5_4 C1_4 Al1_1 73.50(7) . . ?
C6_4 C1_4 Al1_1 130.82(9) . . ?
C1_4 C2_4 C3_4 107.82(11) . . ?
C1_4 C2_4 C7_4 126.73(11) . . ?
C3_4 C2_4 C7_4 124.21(12) . . ?
C1_4 C2_4 Al1_1 70.43(7) . . ?
C3_4 C2_4 Al1_1 72.70(7) . . ?
C7_4 C2_4 Al1_1 132.40(9) . . ?
C4_4 C3_4 C2_4 108.30(11) . . ?
C4_4 C3_4 C8_4 125.67(12) . . ?
C2_4 C3_4 C8_4 125.93(12) . . ?
C4_4 C3_4 Al1_1 74.73(7) . . ?
C2_4 C3_4 Al1_1 70.78(7) . . ?
C8_4 C3_4 Al1_1 123.20(9) . . ?
C5_4 C4_4 C3_4 108.11(11) . . ?
C5_4 C4_4 C9_4 126.44(12) . . ?
C3_4 C4_4 C9_4 125.42(12) . . ?
C5_4 C4_4 Al1_1 69.76(7) . . ?
C3_4 C4_4 Al1_1 69.76(7) . . ?
C9_4 C4_4 Al1_1 124.46(9) . . ?
C4_4 C5_4 C1_4 108.25(11) . . ?
C4_4 C5_4 C10_4 126.53(12) . . ?
C1_4 C5_4 C10_4 124.59(12) . . ?
C4_4 C5_4 Al1_1 74.81(7) . . ?
C1_4 C5_4 Al1_1 69.49(7) . . ?
C10_4 C5_4 Al1_1 128.49(9) . . ?
C1_4 C6_4 H6A_4 109.5 . . ?
C1_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C1_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
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 . . ?
C4_4 C9_4 H9A_4 109.5 . . ?
C4_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C4_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C5_4 C10_4 H10A_4 109.5 . . ?
C5_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C5_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C6_5 C1_5 C2_5 116.68(11) . . ?
C6_5 C1_5 P1_1 129.51(9) . . ?
C2_5 C1_5 P1_1 113.54(9) . . ?
C3_5 C2_5 C1_5 120.95(11) . . ?
C3_5 C2_5 C1_6 113.68(11) . . ?
C1_5 C2_5 C1_6 125.05(11) . . ?
C4_5 C3_5 C2_5 121.43(12) . . ?
C4_5 C3_5 H3_5 119.3 . . ?
C2_5 C3_5 H3_5 119.3 . . ?
C5_5 C4_5 C3_5 118.26(12) . . ?
C5_5 C4_5 H4_5 120.9 . . ?
C3_5 C4_5 H4_5 120.9 . . ?
C4_5 C5_5 C6_5 122.59(12) . . ?
C4_5 C5_5 H5_5 118.7 . . ?
C6_5 C5_5 H5_5 118.7 . . ?
C5_5 C6_5 C1_5 119.73(11) . . ?
C5_5 C6_5 C1_7 112.52(11) . . ?
C1_5 C6_5 C1_7 127.66(11) . . ?
C2_6 C1_6 C6_6 120.03(12) . . ?
C2_6 C1_6 C2_5 122.57(11) . . ?
C6_6 C1_6 C2_5 116.90(11) . . ?
C3_6 C2_6 C1_6 119.10(12) . . ?
C3_6 C2_6 C1_8 119.26(12) . . ?
C1_6 C2_6 C1_8 121.56(11) . . ?
C4_6 C3_6 C2_6 121.06(13) . . ?
C4_6 C3_6 H3_6 119.5 . . ?
C2_6 C3_6 H3_6 119.5 . . ?
C5_6 C4_6 C3_6 119.75(13) . . ?
C5_6 C4_6 H4_6 120.1 . . ?
C3_6 C4_6 H4_6 120.1 . . ?
C4_6 C5_6 C6_6 121.34(13) . . ?
C4_6 C5_6 H5_6 119.3 . . ?
C6_6 C5_6 H5_6 119.3 . . ?
C5_6 C6_6 C1_6 118.67(13) . . ?
C5_6 C6_6 C1_9 119.07(12) . . ?
C1_6 C6_6 C1_9 122.24(12) . . ?
C6_7 C1_7 C2_7 119.24(11) . . ?
C6_7 C1_7 C6_5 119.99(11) . . ?
C2_7 C1_7 C6_5 119.61(11) . . ?
C3_7 C2_7 C1_7 119.20(12) . . ?
C3_7 C2_7 C1_10 119.41(11) . . ?
C1_7 C2_7 C1_10 121.07(11) . . ?
C4_7 C3_7 C2_7 121.34(12) . . ?
C4_7 C3_7 H3_7 119.3 . . ?
C2_7 C3_7 H3_7 119.3 . . ?
C5_7 C4_7 C3_7 119.68(12) . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C4_7 C5_7 C6_7 121.35(12) . . ?
C4_7 C5_7 H5_7 119.3 . . ?
C6_7 C5_7 H5_7 119.3 . . ?
C5_7 C6_7 C1_7 119.08(12) . . ?
C5_7 C6_7 C1_11 116.91(11) . . ?
C1_7 C6_7 C1_11 123.87(11) . . ?
C2_6 C1_8 C3_8 112.37(11) . . ?
C2_6 C1_8 C2_8 110.79(11) . . ?
C3_8 C1_8 C2_8 110.63(12) . . ?
C2_6 C1_8 H1_8 107.6 . . ?
C3_8 C1_8 H1_8 107.6 . . ?
C2_8 C1_8 H1_8 107.6 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_8 C3_8 H3A_8 109.5 . . ?
C1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C2_9 C1_9 C6_6 111.43(12) . . ?
C2_9 C1_9 C3_9 108.41(12) . . ?
C6_6 C1_9 C3_9 112.50(13) . . ?
C2_9 C1_9 H1_9 108.1 . . ?
C6_6 C1_9 H1_9 108.1 . . ?
C3_9 C1_9 H1_9 108.1 . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
C1_9 C3_9 H3A_9 109.5 . . ?
C1_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C1_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_7 C1_10 C3_10 113.53(11) . . ?
C2_7 C1_10 C2_10 110.63(11) . . ?
C3_10 C1_10 C2_10 109.18(11) . . ?
C2_7 C1_10 H1_10 107.8 . . ?
C3_10 C1_10 H1_10 107.8 . . ?
C2_10 C1_10 H1_10 107.8 . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
C1_10 C3_10 H3A_10 109.5 . . ?
C1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C6_7 C1_11 C3_11 113.20(11) . . ?
C6_7 C1_11 C2_11 111.11(11) . . ?
C3_11 C1_11 C2_11 108.02(11) . . ?
C6_7 C1_11 H1_11 108.1 . . ?
C3_11 C1_11 H1_11 108.1 . . ?
C2_11 C1_11 H1_11 108.1 . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C1_11 C3_11 H3A_11 109.5 . . ?
C1_11 C3_11 H3B_11 109.5 . . ?
H3A_11 C3_11 H3B_11 109.5 . . ?
C1_11 C3_11 H3C_11 109.5 . . ?
H3A_11 C3_11 H3C_11 109.5 . . ?
H3B_11 C3_11 H3C_11 109.5 . . ?
C2_12 C1_12 H2A_12 109.5 . . ?
C2_12 C1_12 H2B_12 109.5 . . ?
H2A_12 C1_12 H2B_12 109.5 . . ?
C2_12 C1_12 H2C_12 109.5 . . ?
H2A_12 C1_12 H2C_12 109.5 . . ?
H2B_12 C1_12 H2C_12 109.5 . . ?
C1_12 C2_12 C3_12 113.5(2) . . ?
C1_12 C2_12 H3A_12 108.9 . . ?
C3_12 C2_12 H3A_12 108.9 . . ?
C1_12 C2_12 H3B_12 108.9 . . ?
C3_12 C2_12 H3B_12 108.9 . . ?
H3A_12 C2_12 H3B_12 107.7 . . ?
C4_12 C3_12 C2_12 113.2(2) . . ?
C4_12 C3_12 H4A_12 108.9 . . ?
C2_12 C3_12 H4A_12 108.9 . . ?
C4_12 C3_12 H4B_12 108.9 . . ?
C2_12 C3_12 H4B_12 108.9 . . ?
H4A_12 C3_12 H4B_12 107.7 . . ?
C3_12 C4_12 C5_12 113.2(2) . . ?
C3_12 C4_12 H5A_12 108.9 . . ?
C5_12 C4_12 H5A_12 108.9 . . ?
C3_12 C4_12 H5B_12 108.9 . . ?
C5_12 C4_12 H5B_12 108.9 . . ?
H5A_12 C4_12 H5B_12 107.7 . . ?
C4_12 C5_12 H6A_12 109.5 . . ?
C4_12 C5_12 H6B_12 109.5 . . ?
H6A_12 C5_12 H6B_12 109.5 . . ?
C4_12 C5_12 H6C_12 109.5 . . ?
H6A_12 C5_12 H6C_12 109.5 . . ?
H6B_12 C5_12 H6C_12 109.5 . . ?

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_2 B1_1 N1_1 C1_3 24.9(2) . . . . ?
P1_1 B1_1 N1_1 C1_3 -177.88(9) . . . . ?
Al1_1 B1_1 N1_1 C1_3 168.95(14) . . . . ?
C1_2 B1_1 N1_1 Al1_1 -144.05(13) . . . . ?
P1_1 B1_1 N1_1 Al1_1 13.17(8) . . . . ?
B1_1 N1_1 Al1_1 C1_4 167.67(7) . . . . ?
C1_3 N1_1 Al1_1 C1_4 -0.52(13) . . . . ?
B1_1 N1_1 Al1_1 C2_4 129.33(7) . . . . ?
C1_3 N1_1 Al1_1 C2_4 -38.85(12) . . . . ?
B1_1 N1_1 Al1_1 C5_4 -172.33(12) . . . . ?
C1_3 N1_1 Al1_1 C5_4 19.5(2) . . . . ?
B1_1 N1_1 Al1_1 C3_4 92.16(8) . . . . ?
C1_3 N1_1 Al1_1 C3_4 -76.03(12) . . . . ?
B1_1 N1_1 Al1_1 P1_1 -10.77(7) . . . . ?
C1_3 N1_1 Al1_1 P1_1 -178.96(11) . . . . ?
B1_1 N1_1 Al1_1 C4_4 75.72(15) . . . . ?
C1_3 N1_1 Al1_1 C4_4 -92.47(16) . . . . ?
C1_3 N1_1 Al1_1 B1_1 -168.19(15) . . . . ?
N1_1 B1_1 C1_2 C2_2 -166.31(13) . . . . ?
P1_1 B1_1 C1_2 C2_2 37.45(13) . . . . ?
Al1_1 B1_1 C1_2 C2_2 111.77(19) . . . . ?
N1_1 B1_1 C1_2 C3_2 -40.6(2) . . . . ?
P1_1 B1_1 C1_2 C3_2 163.18(10) . . . . ?
Al1_1 B1_1 C1_2 C3_2 -122.50(19) . . . . ?
N1_1 B1_1 C1_2 C4_2 79.79(16) . . . . ?
P1_1 B1_1 C1_2 C4_2 -76.46(11) . . . . ?
Al1_1 B1_1 C1_2 C4_2 -2.1(2) . . . . ?
B1_1 N1_1 C1_3 C4_3 168.09(12) . . . . ?
Al1_1 N1_1 C1_3 C4_3 -26.98(15) . . . . ?
B1_1 N1_1 C1_3 C3_3 -72.41(15) . . . . ?
Al1_1 N1_1 C1_3 C3_3 92.53(13) . . . . ?
B1_1 N1_1 C1_3 C2_3 51.27(16) . . . . ?
Al1_1 N1_1 C1_3 C2_3 -143.79(10) . . . . ?
C5_4 C1_4 C2_4 C3_4 2.29(14) . . . . ?
C6_4 C1_4 C2_4 C3_4 168.09(12) . . . . ?
Al1_1 C1_4 C2_4 C3_4 -63.52(9) . . . . ?
C5_4 C1_4 C2_4 C7_4 -165.31(12) . . . . ?
C6_4 C1_4 C2_4 C7_4 0.5(2) . . . . ?
Al1_1 C1_4 C2_4 C7_4 128.88(13) . . . . ?
C5_4 C1_4 C2_4 Al1_1 65.81(8) . . . . ?
C6_4 C1_4 C2_4 Al1_1 -128.38(13) . . . . ?
C1_4 C2_4 C3_4 C4_4 -3.80(14) . . . . ?
C7_4 C2_4 C3_4 C4_4 164.19(12) . . . . ?
Al1_1 C2_4 C3_4 C4_4 -65.85(9) . . . . ?
C1_4 C2_4 C3_4 C8_4 179.67(12) . . . . ?
C7_4 C2_4 C3_4 C8_4 -12.3(2) . . . . ?
Al1_1 C2_4 C3_4 C8_4 117.61(13) . . . . ?
C1_4 C2_4 C3_4 Al1_1 62.06(9) . . . . ?
C7_4 C2_4 C3_4 Al1_1 -129.96(12) . . . . ?
C2_4 C3_4 C4_4 C5_4 3.84(14) . . . . ?
C8_4 C3_4 C4_4 C5_4 -179.61(12) . . . . ?
Al1_1 C3_4 C4_4 C5_4 -59.43(9) . . . . ?
C2_4 C3_4 C4_4 C9_4 -178.19(12) . . . . ?
C8_4 C3_4 C4_4 C9_4 -1.6(2) . . . . ?
Al1_1 C3_4 C4_4 C9_4 118.54(13) . . . . ?
C2_4 C3_4 C4_4 Al1_1 63.27(9) . . . . ?
C8_4 C3_4 C4_4 Al1_1 -120.18(13) . . . . ?
C3_4 C4_4 C5_4 C1_4 -2.41(14) . . . . ?
C9_4 C4_4 C5_4 C1_4 179.65(12) . . . . ?
Al1_1 C4_4 C5_4 C1_4 -61.84(8) . . . . ?
C3_4 C4_4 C5_4 C10_4 -173.60(12) . . . . ?
C9_4 C4_4 C5_4 C10_4 8.5(2) . . . . ?
Al1_1 C4_4 C5_4 C10_4 126.97(13) . . . . ?
C3_4 C4_4 C5_4 Al1_1 59.43(9) . . . . ?
C9_4 C4_4 C5_4 Al1_1 -118.51(13) . . . . ?
C2_4 C1_4 C5_4 C4_4 0.06(14) . . . . ?
C6_4 C1_4 C5_4 C4_4 -166.15(12) . . . . ?
Al1_1 C1_4 C5_4 C4_4 65.29(9) . . . . ?
C2_4 C1_4 C5_4 C10_4 171.46(12) . . . . ?
C6_4 C1_4 C5_4 C10_4 5.2(2) . . . . ?
Al1_1 C1_4 C5_4 C10_4 -123.31(13) . . . . ?
C2_4 C1_4 C5_4 Al1_1 -65.23(9) . . . . ?
C6_4 C1_4 C5_4 Al1_1 128.56(12) . . . . ?
B1_1 P1_1 C1_5 C6_5 -19.13(13) . . . . ?
Al1_1 P1_1 C1_5 C6_5 61.67(12) . . . . ?
B1_1 P1_1 C1_5 C2_5 154.53(9) . . . . ?
Al1_1 P1_1 C1_5 C2_5 -124.66(8) . . . . ?
C6_5 C1_5 C2_5 C3_5 6.14(17) . . . . ?
P1_1 C1_5 C2_5 C3_5 -168.39(9) . . . . ?
C6_5 C1_5 C2_5 C1_6 -166.91(11) . . . . ?
P1_1 C1_5 C2_5 C1_6 18.56(15) . . . . ?
C1_5 C2_5 C3_5 C4_5 -5.23(19) . . . . ?
C1_6 C2_5 C3_5 C4_5 168.56(12) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.01(19) . . . . ?
C3_5 C4_5 C5_5 C6_5 4.2(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 -3.05(19) . . . . ?
C4_5 C5_5 C6_5 C1_7 -179.85(12) . . . . ?
C2_5 C1_5 C6_5 C5_5 -2.11(17) . . . . ?
P1_1 C1_5 C6_5 C5_5 171.38(9) . . . . ?
C2_5 C1_5 C6_5 C1_7 174.15(11) . . . . ?
P1_1 C1_5 C6_5 C1_7 -12.35(19) . . . . ?
C3_5 C2_5 C1_6 C2_6 99.23(14) . . . . ?
C1_5 C2_5 C1_6 C2_6 -87.28(15) . . . . ?
C3_5 C2_5 C1_6 C6_6 -72.74(14) . . . . ?
C1_5 C2_5 C1_6 C6_6 100.75(14) . . . . ?
C6_6 C1_6 C2_6 C3_6 -2.21(18) . . . . ?
C2_5 C1_6 C2_6 C3_6 -173.94(11) . . . . ?
C6_6 C1_6 C2_6 C1_8 174.41(11) . . . . ?
C2_5 C1_6 C2_6 C1_8 2.69(18) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.77(19) . . . . ?
C1_8 C2_6 C3_6 C4_6 -175.93(12) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.8(2) . . . . ?
C3_6 C4_6 C5_6 C6_6 -1.0(2) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.4(2) . . . . ?
C4_6 C5_6 C6_6 C1_9 178.16(13) . . . . ?
C2_6 C1_6 C6_6 C5_6 2.03(18) . . . . ?
C2_5 C1_6 C6_6 C5_6 174.21(11) . . . . ?
C2_6 C1_6 C6_6 C1_9 -176.48(11) . . . . ?
C2_5 C1_6 C6_6 C1_9 -4.30(17) . . . . ?
C5_5 C6_5 C1_7 C6_7 -60.09(15) . . . . ?
C1_5 C6_5 C1_7 C6_7 123.42(14) . . . . ?
C5_5 C6_5 C1_7 C2_7 107.50(13) . . . . ?
C1_5 C6_5 C1_7 C2_7 -68.99(17) . . . . ?
C6_7 C1_7 C2_7 C3_7 -3.46(18) . . . . ?
C6_5 C1_7 C2_7 C3_7 -171.15(11) . . . . ?
C6_7 C1_7 C2_7 C1_10 170.05(11) . . . . ?
C6_5 C1_7 C2_7 C1_10 2.37(17) . . . . ?
C1_7 C2_7 C3_7 C4_7 1.05(19) . . . . ?
C1_10 C2_7 C3_7 C4_7 -172.57(12) . . . . ?
C2_7 C3_7 C4_7 C5_7 1.0(2) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.6(2) . . . . ?
C4_7 C5_7 C6_7 C1_7 -1.83(19) . . . . ?
C4_7 C5_7 C6_7 C1_11 174.05(12) . . . . ?
C2_7 C1_7 C6_7 C5_7 3.84(18) . . . . ?
C6_5 C1_7 C6_7 C5_7 171.48(11) . . . . ?
C2_7 C1_7 C6_7 C1_11 -171.74(11) . . . . ?
C6_5 C1_7 C6_7 C1_11 -4.10(18) . . . . ?
C3_6 C2_6 C1_8 C3_8 -51.40(16) . . . . ?
C1_6 C2_6 C1_8 C3_8 131.97(12) . . . . ?
C3_6 C2_6 C1_8 C2_8 72.92(15) . . . . ?
C1_6 C2_6 C1_8 C2_8 -103.70(14) . . . . ?
C5_6 C6_6 C1_9 C2_9 -73.92(17) . . . . ?
C1_6 C6_6 C1_9 C2_9 104.58(15) . . . . ?
C5_6 C6_6 C1_9 C3_9 48.07(17) . . . . ?
C1_6 C6_6 C1_9 C3_9 -133.43(14) . . . . ?
C3_7 C2_7 C1_10 C3_10 -27.47(17) . . . . ?
C1_7 C2_7 C1_10 C3_10 159.03(11) . . . . ?
C3_7 C2_7 C1_10 C2_10 95.68(14) . . . . ?
C1_7 C2_7 C1_10 C2_10 -77.83(15) . . . . ?
C5_7 C6_7 C1_11 C3_11 54.53(15) . . . . ?
C1_7 C6_7 C1_11 C3_11 -129.81(13) . . . . ?
C5_7 C6_7 C1_11 C2_11 -67.22(15) . . . . ?
C1_7 C6_7 C1_11 C2_11 108.44(14) . . . . ?
C1_12 C2_12 C3_12 C4_12 175.1(18) . . . . ?
C2_12 C3_12 C4_12 C5_12 174.5(7) . . . . ?



####################################################################### 
# 
# 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_TiWe26_a_cmpd3
_database_code_depnum_ccdc_archive 'CCDC 2417545'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-27
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C52 H74 Al B N P, C6 H6'
_chemical_formula_sum            'C58 H80 Al B N P'
_chemical_formula_weight         859.99
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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'
Al Al 0.2130 0.2455 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   10.18840(10)
_cell_length_b                   13.07660(10)
_cell_length_c                   21.5233(2)
_cell_angle_alpha                73.2850(10)
_cell_angle_beta                 82.1070(10)
_cell_angle_gamma                75.4270(10)
_cell_volume                     2651.49(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25060
_cell_measurement_theta_min      3.6070
_cell_measurement_theta_max      73.3260

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023) 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
-2 -1 -1 0.0130
2 1 1 0.0295
2 0 -12 0.0558
0 0 13 0.0702
6 0 0 0.0112
-6 0 0 0.0397
3 7 11 0.0526
1 2 -2 0.0633
-2 1 0 0.0468
-2 -1 2 0.0376
-1 -6 7 0.0483
-3 -7 -10 0.0403

_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.966
_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     34.00  60.00   0.50    0.18    --   22.00  59.00-108.88   52
  2  ω     30.00  56.00   0.50    0.18    --   18.00  60.00  26.98   52
  3  ω     34.00  60.00   0.50    0.18    --   22.00  59.00  63.38   52
  4  ω     46.00 133.00   0.50    0.18    --   82.26  15.00  90.00  174
  5  ω     98.00 133.00   0.50    0.18    --   85.25  53.00 -17.22   70
  6  ω     46.00 133.00   0.50    0.18    --   82.26  15.00 -60.00  174
  7  ω     46.00 133.00   0.50    0.18    --   82.26  15.00 -90.00  174
  8  ω     38.00 109.00   0.50    0.18    --   58.45  15.00-150.00  142
  9  ω    -95.00 -60.00   0.50    0.18    --  -46.00 -49.00 -15.45   70
 10  ω   -124.00 -94.00   0.50    0.18    --  -79.50 -64.00-129.37   60
 11  ω   -124.00 -89.00   0.50    0.18    --  -78.00 -61.00 -87.32   70
 12  ω   -120.00 -86.00   0.50    0.18    --  -74.00 -59.00 -75.53   68
 13  ω    -95.00 -60.00   0.50    0.18    --  -46.00 -50.00  71.65   70
 14  ω    -94.00 -59.00   0.50    0.18    --  -46.00 -51.00 150.31   70
 15  ω   -125.00 -91.00   0.50    0.18    --  -79.50 -60.00 137.23   68
 16  ω   -121.00 -86.00   0.50    0.18    --  -74.00 -57.00 174.45   70
 17  ω   -121.00 -86.00   0.50    0.18    --  -74.00 -58.00 109.13   70
 18  ω   -117.00 -84.00   0.50    0.18    --  -70.00 -57.00  92.10   66
 19  ω   -121.00 -86.00   0.50    0.18    --  -74.00 -58.00  58.10   70
 20  ω   -121.00 -86.00   0.50    0.18    --  -74.00 -56.00  38.09   70
 21  ω   -121.00 -86.00   0.50    0.18    --  -74.00 -56.00 -51.43   70
 22  ω   -118.00 -83.00   0.50    0.18    --  -70.00 -54.00 -69.45   70
 23  ω   -102.00 -67.00   0.50    0.18    --  -54.00 -52.00-116.89   70
 24  ω   -127.00 -92.00   0.50    0.18    --  -79.50 -53.00-112.55   70
 25  ω   -114.00 -79.00   0.50    0.18    --  -66.00 -52.00 -50.46   70
 26  ω   -103.00 -67.00   0.50    0.18    --  -54.00 -46.00-164.24   72
 27  ω   -111.00 -76.00   0.50    0.18    --  -62.00 -49.00 -37.55   70
 28  ω   -124.00 -87.00   0.50    0.18    --  -74.00 -44.00 -13.88   74
 29  ω   -129.00 -93.00   0.50    0.18    --  -79.50 -48.00  12.90   72
 30  ω   -122.00 -87.00   0.50    0.18    --  -74.00 -52.00 145.17   70
 31  ω   -124.00 -86.00   0.50    0.18    --  -74.00 -43.00 176.46   76
 32  ω   -106.00 -71.00   0.50    0.18    --  -58.00 -52.00 110.87   70
 33  ω   -124.00 -87.00   0.50    0.18    --  -74.00 -44.00  61.31   74
 34  ω   -125.00 -84.00   0.50    0.18    --  -79.50-139.00-141.62   82
 35  ω   -127.00 -90.00   0.50    0.18    --  -79.50-126.00-119.27   74
 36  ω   -127.00 -89.00   0.50    0.18    --  -79.50-129.00  19.28   76
 37  ω   -126.00 -95.00   0.50    0.18    --  -79.50-117.00-141.21   62
 38  ω   -125.00 -94.00   0.50    0.18    --  -79.50-119.00 -14.08   62
 39  ω   -126.00 -92.00   0.50    0.18    --  -79.50-122.00  88.48   68
 40  ω   -126.00 -92.00   0.50    0.18    --  -79.50-123.00 144.24   68
 41  ω   -126.00 -93.00   0.50    0.18    --  -79.50-120.00 169.99   66
 42  ω    -92.00 -31.00   0.50    0.18    --  -76.37 112.00 120.00  122
 43  ω   -100.00 -62.00   0.50    0.18    --  -79.50 126.00 107.98   76
 44  ω    -45.00 -18.00   0.50    0.18    --  -14.00 132.00  18.18   54
 45  ω    -92.00 -31.00   0.50    0.18    --  -76.37 112.00 150.00  122
 46  ω    -92.00 -31.00   0.50    0.18    --  -76.37 112.00  30.00  122
 47  ω    -92.00 -31.00   0.50    0.18    --  -76.37 112.00  60.00  122
 48  ω    -97.00 -32.00   0.50    0.18    --  -78.00 114.00 -79.22  130
 49  ω    -97.00 -22.00   0.50    0.18    --  -69.54 126.00-180.00  150
 50  ω    -92.00 -31.00   0.50    0.18    --  -76.37 112.00-120.00  122
 51  ω     40.00  90.00   0.50    0.18    --   82.26 -95.00 -90.00  100
 52  ω     42.00  93.00   0.50    0.18    --   85.25 -98.00-170.60  102
 53  ω     39.00 108.00   0.50    0.18    --   85.25-139.00  98.84  138
 54  ω     39.00  98.00   0.50    0.18    --   85.25-119.00 112.03  118
 55  ω     37.00  93.00   0.50    0.18    --   82.26-112.00 150.00  112
 56  ω     42.00  93.00   0.50    0.18    --   85.25 -97.00 112.06  102
 57  ω     29.00  79.00   0.50    0.18    --   71.26 -95.00  30.00  100
 58  ω     40.00  90.00   0.50    0.18    --   82.26 -95.00  60.00  100
 59  ω     40.00  90.00   0.50    0.18    --   82.26 -95.00  30.00  100
 60  ω     40.00  90.00   0.50    0.18    --   82.26 -95.00   0.00  100
 61  ω     40.00  90.00   0.50    0.18    --   82.26 -95.00 -60.00  100
 62  ω     43.00  92.00   0.50    0.18    --   85.25 -95.00-118.06   98
 63  ω     40.00  90.00   0.50    0.18    --   82.26 -95.00-150.00  100
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0867548000
_diffrn_orient_matrix_UB_12      -0.0936806000
_diffrn_orient_matrix_UB_13      0.0493122000
_diffrn_orient_matrix_UB_21      0.0033648000
_diffrn_orient_matrix_UB_22      0.0803467000
_diffrn_orient_matrix_UB_23      0.0396111000
_diffrn_orient_matrix_UB_31      -0.1303518000
_diffrn_orient_matrix_UB_32      -0.0263712000
_diffrn_orient_matrix_UB_33      0.0401497000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            62117
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.621
_diffrn_reflns_theta_max         75.280
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10460
_reflns_number_gt                8929
_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 system (CCD 42.94a 64-bit (release 21-06-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_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          
;
 The reflections [0 1 3], [-2 2 3] and [0 1 4] were removed from refinement 
 as outliers. The benzene molecule is disorered and refind 
 isotropically.Idealized geometry was applied using AFIX 66 and the Uii 
 displacement parameters are constant to reduce paramters and the value was 
 determined using SIMU with esd = 0.0001. One isopropyl substituent is 
 disordered. The atomic displacement parameters of atoms C44_9 to C46_91 were 
 restrained with RIGU keyword in ShelXL input ('enhanced rigid bond' 
 restraint for all bonds in the connectivity list). The displacement 
 parameters of atoms C44_9 to C46_91 were restrained to the same value with 
 similarity restraint SIMU. The Uii displacement parameters of atoms C44_9 
 to C46_91 were restrained with ISOR keyword to approximate isotropic 
 behavior. The distances between atoms C34_6 to C44_9 and C34_6 to C44_91 
 were restrained using DFIX to the value of 1.513 with esd = 0.002 .
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0833P)²+2.1038P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10460
_refine_ls_number_parameters     570
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.053
_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
P1_1 P 0.36901(6) 0.72697(4) 0.23651(3) 0.03012(14) Uani 1 1 d . . . . .
H1P_1 H 0.390(3) 0.672(2) 0.2971(13) 0.045 Uiso 1 1 d . U . . .
Al1_1 Al 0.35134(7) 0.98947(5) 0.36539(3) 0.03260(16) Uani 1 1 d . . . . .
N1_1 N 0.4919(2) 0.90727(15) 0.32375(9) 0.0359(4) Uani 1 1 d . . . . .
B1_1 B 0.5003(3) 0.9147(2) 0.25676(13) 0.0368(6) Uani 1 1 d . . . . .
C1_1 C 0.5423(2) 0.74264(18) 0.21072(10) 0.0321(4) Uani 1 1 d . . . . .
H1_1 H 0.600358 0.695222 0.187263 0.039 Uiso 1 1 calc R U . . .
C2_1 C 0.5890(2) 0.82013(19) 0.22438(11) 0.0352(5) Uani 1 1 d . . . . .
H2_1 H 0.682894 0.819238 0.214044 0.042 Uiso 1 1 calc R U . . .
C3_1 C 0.3907(2) 1.11204(18) 0.38547(11) 0.0338(5) Uani 1 1 d . . . . .
C4_1 C 0.4178(2) 1.19066(19) 0.39427(11) 0.0375(5) Uani 1 1 d . . . . .
H4_1 H 0.439248 1.252941 0.401237 0.045 Uiso 1 1 calc R U . . .
C5_2 C 0.6025(2) 0.82975(19) 0.36675(11) 0.0354(5) Uani 1 1 d . . . . .
C6_2 C 0.5669(2) 0.8441(2) 0.43561(12) 0.0395(5) Uani 1 1 d . . . . .
H6A_2 H 0.638081 0.796539 0.463925 0.059 Uiso 1 1 calc R U . . .
H6B_2 H 0.479695 0.824393 0.452359 0.059 Uiso 1 1 calc R U . . .
H6C_2 H 0.560258 0.920643 0.434630 0.059 Uiso 1 1 calc R U . . .
C7_2 C 0.7359(3) 0.8651(3) 0.34277(13) 0.0495(6) Uani 1 1 d . . . . .
H7A_2 H 0.805622 0.821512 0.372900 0.074 Uiso 1 1 calc R U . . .
H7B_2 H 0.723343 0.942849 0.340517 0.074 Uiso 1 1 calc R U . . .
H7C_2 H 0.764627 0.853703 0.299448 0.074 Uiso 1 1 calc R U . . .
C8_2 C 0.6188(3) 0.7085(2) 0.37157(12) 0.0443(6) Uani 1 1 d . . . . .
H8A_2 H 0.683001 0.664340 0.404308 0.067 Uiso 1 1 calc R U . . .
H8B_2 H 0.653381 0.694546 0.329290 0.067 Uiso 1 1 calc R U . . .
H8C_2 H 0.530441 0.688698 0.384199 0.067 Uiso 1 1 calc R U . . .
C9_3 C 0.4368(2) 1.02845(19) 0.20486(11) 0.0369(5) Uani 1 1 d . . . . .
C10_3 C 0.5663(3) 1.0692(2) 0.17287(13) 0.0496(6) Uani 1 1 d . . . . .
H10A_3 H 0.622464 1.017455 0.149444 0.074 Uiso 1 1 calc R U . . .
H10B_3 H 0.618134 1.074318 0.206570 0.074 Uiso 1 1 calc R U . . .
H10C_3 H 0.540531 1.141469 0.142317 0.074 Uiso 1 1 calc R U . . .
C11_3 C 0.3453(3) 1.1191(2) 0.23183(12) 0.0488(6) Uani 1 1 d . . . . .
H11A_3 H 0.263492 1.095254 0.254294 0.073 Uiso 1 1 calc R U . . .
H11B_3 H 0.319410 1.184785 0.196077 0.073 Uiso 1 1 calc R U . . .
H11C_3 H 0.394098 1.135974 0.262521 0.073 Uiso 1 1 calc R U . . .
C12_3 C 0.3627(3) 1.01238(19) 0.15218(11) 0.0398(5) Uani 1 1 d . . . . .
H12A_3 H 0.277917 0.990363 0.171517 0.060 Uiso 1 1 calc R U . . .
H12B_3 H 0.420848 0.955265 0.133258 0.060 Uiso 1 1 calc R U . . .
H12C_3 H 0.342127 1.081236 0.118086 0.060 Uiso 1 1 calc R U . . .
C13_4 C 0.2109(2) 0.89593(18) 0.42118(11) 0.0347(5) Uani 1 1 d . . . . .
C14_4 C 0.1476(2) 0.97757(19) 0.36527(11) 0.0356(5) Uani 1 1 d . . . . .
C15_4 C 0.0971(2) 1.07734(19) 0.38461(11) 0.0362(5) Uani 1 1 d . . . . .
C16_4 C 0.1274(2) 1.05897(18) 0.44883(11) 0.0341(5) Uani 1 1 d . . . . .
C17_4 C 0.1978(2) 0.94921(19) 0.47134(11) 0.0347(5) Uani 1 1 d . . . . .
C18_4 C 0.2433(3) 0.77398(19) 0.42895(12) 0.0409(5) Uani 1 1 d . . . . .
H18A_4 H 0.159899 0.746620 0.442490 0.061 Uiso 1 1 calc R U . . .
H18B_4 H 0.309274 0.737376 0.462008 0.061 Uiso 1 1 calc R U . . .
H18C_4 H 0.281838 0.758734 0.387396 0.061 Uiso 1 1 calc R U . . .
C19_4 C 0.1018(3) 0.9497(2) 0.30956(12) 0.0430(6) Uani 1 1 d . . . . .
H19A_4 H 0.024895 0.914392 0.325017 0.064 Uiso 1 1 calc R U . . .
H19B_4 H 0.177017 0.899658 0.292388 0.064 Uiso 1 1 calc R U . . .
H19C_4 H 0.073910 1.016897 0.275117 0.064 Uiso 1 1 calc R U . . .
C20_4 C 0.0332(3) 1.1856(2) 0.34130(13) 0.0476(6) Uani 1 1 d . . . . .
H20A_4 H -0.043064 1.223038 0.365581 0.071 Uiso 1 1 calc R U . . .
H20B_4 H -0.000039 1.173949 0.303810 0.071 Uiso 1 1 calc R U . . .
H20C_4 H 0.100765 1.230697 0.326150 0.071 Uiso 1 1 calc R U . . .
C21_4 C 0.1000(3) 1.1427(2) 0.48676(12) 0.0410(5) Uani 1 1 d . . . . .
H21A_4 H 0.086995 1.107023 0.533183 0.061 Uiso 1 1 calc R U . . .
H21B_4 H 0.017824 1.198354 0.472496 0.061 Uiso 1 1 calc R U . . .
H21C_4 H 0.177407 1.177663 0.479430 0.061 Uiso 1 1 calc R U . . .
C22_4 C 0.2516(3) 0.8987(2) 0.53753(11) 0.0418(5) Uani 1 1 d . . . . .
H22A_4 H 0.180090 0.916079 0.570754 0.063 Uiso 1 1 calc R U . . .
H22B_4 H 0.329519 0.928115 0.540205 0.063 Uiso 1 1 calc R U . . .
H22C_4 H 0.280194 0.819077 0.544807 0.063 Uiso 1 1 calc R U . . .
C23_5 C 0.3531(2) 0.61369(17) 0.20551(10) 0.0292(4) Uani 1 1 d . . . . .
C24_5 C 0.3590(2) 0.50730(18) 0.24625(10) 0.0350(5) Uani 1 1 d . . . . .
C25_5 C 0.3348(3) 0.42592(19) 0.22221(11) 0.0427(6) Uani 1 1 d . . . . .
H25_5 H 0.338103 0.354455 0.250136 0.051 Uiso 1 1 calc R U . . .
C26_5 C 0.3060(3) 0.44848(19) 0.15780(11) 0.0408(5) Uani 1 1 d . . . . .
H26_5 H 0.290899 0.392431 0.141550 0.049 Uiso 1 1 calc R U . . .
C27_5 C 0.2995(2) 0.55269(18) 0.11752(10) 0.0351(5) Uani 1 1 d . . . . .
H27_5 H 0.279747 0.567806 0.073478 0.042 Uiso 1 1 calc R U . . .
C28_5 C 0.3213(2) 0.63616(17) 0.14034(10) 0.0289(4) Uani 1 1 d . . . . .
C29_6 C 0.3925(3) 0.47885(17) 0.31605(11) 0.0391(5) Uani 1 1 d . . . . .
C30_6 C 0.5300(3) 0.44662(18) 0.33013(12) 0.0426(6) Uani 1 1 d . . . . .
C31_6 C 0.5603(3) 0.42489(19) 0.39516(13) 0.0491(7) Uani 1 1 d . . . . .
H31_6 H 0.652305 0.403445 0.406059 0.059 Uiso 1 1 calc R U . . .
C32_6 C 0.4566(3) 0.4347(2) 0.44324(12) 0.0525(7) Uani 1 1 d . . . . .
H32_6 H 0.478312 0.421174 0.486825 0.063 Uiso 1 1 calc R U . . .
C33_6 C 0.3225(3) 0.4635(2) 0.42907(12) 0.0491(7) Uani 1 1 d . . . . .
H33_6 H 0.253318 0.468849 0.463140 0.059 Uiso 1 1 calc R U . . .
C34_6 C 0.2860(2) 0.48526(18) 0.36532(11) 0.0433(6) Uani 1 1 d D . . . .
C35_7 C 0.3063(2) 0.74877(16) 0.09486(9) 0.0279(4) Uani 1 1 d . . . . .
C36_7 C 0.1799(2) 0.82462(19) 0.09438(10) 0.0336(5) Uani 1 1 d . . . . .
C37_7 C 0.1657(3) 0.92643(19) 0.04850(11) 0.0406(5) Uani 1 1 d . . . . .
H37_7 H 0.081016 0.977996 0.047335 0.049 Uiso 1 1 calc R U . . .
C38_7 C 0.2716(3) 0.95344(19) 0.00503(11) 0.0425(6) Uani 1 1 d . . . . .
H38_7 H 0.259269 1.022786 -0.026056 0.051 Uiso 1 1 calc R U . . .
C39_7 C 0.3956(3) 0.88031(18) 0.00639(10) 0.0372(5) Uani 1 1 d . . . . .
H39_7 H 0.468812 0.900423 -0.023129 0.045 Uiso 1 1 calc R U . . .
C40_7 C 0.4149(2) 0.77693(17) 0.05066(10) 0.0297(4) Uani 1 1 d . . . . .
C41_8 C 0.6425(3) 0.4285(2) 0.27795(13) 0.0473(6) Uani 1 1 d . . . . .
H41_8 H 0.607073 0.473993 0.235175 0.057 Uiso 1 1 calc R U . . .
C42_8 C 0.6760(3) 0.3081(2) 0.27605(15) 0.0556(7) Uani 1 1 d . . . . .
H42A_8 H 0.748332 0.296906 0.242001 0.083 Uiso 1 1 calc R U . . .
H42B_8 H 0.594641 0.289614 0.266707 0.083 Uiso 1 1 calc R U . . .
H42C_8 H 0.706452 0.260856 0.318243 0.083 Uiso 1 1 calc R U . . .
C43_8 C 0.7715(3) 0.4628(2) 0.28505(17) 0.0595(8) Uani 1 1 d . . . . .
H43A_8 H 0.837204 0.453214 0.248237 0.089 Uiso 1 1 calc R U . . .
H43B_8 H 0.811258 0.417166 0.325695 0.089 Uiso 1 1 calc R U . . .
H43C_8 H 0.748706 0.539843 0.285767 0.089 Uiso 1 1 calc R U . . .
C44_9 C 0.1383(9) 0.514(2) 0.3502(15) 0.059(6) Uani 0.39(3) 1 d D U P A 1
H44_9 H 0.134169 0.516654 0.303601 0.070 Uiso 0.39(3) 1 calc R U P A 1
C45_9 C 0.083(3) 0.4217(17) 0.3912(13) 0.083(5) Uani 0.39(3) 1 d . U P A 1
H45A_9 H -0.011551 0.432094 0.381932 0.125 Uiso 0.39(3) 1 calc R U P A 1
H45B_9 H 0.087244 0.417705 0.437067 0.125 Uiso 0.39(3) 1 calc R U P A 1
H45C_9 H 0.136877 0.353486 0.381980 0.125 Uiso 0.39(3) 1 calc R U P A 1
C46_9 C 0.071(3) 0.624(2) 0.3601(17) 0.078(6) Uani 0.39(3) 1 d . U P A 1
H46A_9 H -0.021552 0.645095 0.345936 0.117 Uiso 0.39(3) 1 calc R U P A 1
H46B_9 H 0.122880 0.677540 0.334633 0.117 Uiso 0.39(3) 1 calc R U P A 1
H46C_9 H 0.067866 0.620617 0.406327 0.117 Uiso 0.39(3) 1 calc R U P A 1
C44_91 C 0.1377(5) 0.5123(11) 0.3512(8) 0.043(3) Uani 0.61(3) 1 d D U P A 2
H44_91 H 0.134717 0.487508 0.311695 0.051 Uiso 0.61(3) 1 calc R U P A 2
C45_91 C 0.0394(14) 0.4556(11) 0.4052(5) 0.063(3) Uani 0.61(3) 1 d . U P A 2
H45A_91 H -0.050142 0.470946 0.388412 0.095 Uiso 0.61(3) 1 calc R U P A 2
H45B_91 H 0.030577 0.484176 0.443354 0.095 Uiso 0.61(3) 1 calc R U P A 2
H45C_91 H 0.076370 0.376296 0.417640 0.095 Uiso 0.61(3) 1 calc R U P A 2
C46_91 C 0.0709(15) 0.6362(10) 0.3347(6) 0.051(2) Uani 0.61(3) 1 d . U P A 2
H46A_91 H -0.024021 0.647419 0.325410 0.077 Uiso 0.61(3) 1 calc R U P A 2
H46B_91 H 0.120158 0.674884 0.296414 0.077 Uiso 0.61(3) 1 calc R U P A 2
H46C_91 H 0.074113 0.664805 0.371676 0.077 Uiso 0.61(3) 1 calc R U P A 2
C47_10 C 0.0620(2) 0.7964(2) 0.14143(12) 0.0416(5) Uani 1 1 d . . . . .
H47_10 H 0.100131 0.737407 0.179823 0.050 Uiso 1 1 calc R U . . .
C48_10 C -0.0215(3) 0.8938(3) 0.16640(15) 0.0565(7) Uani 1 1 d . . . . .
H48A_10 H -0.086087 0.868322 0.202174 0.085 Uiso 1 1 calc R U . . .
H48B_10 H -0.071348 0.948559 0.131012 0.085 Uiso 1 1 calc R U . . .
H48C_10 H 0.039653 0.926694 0.181966 0.085 Uiso 1 1 calc R U . . .
C49_10 C -0.0304(3) 0.7508(3) 0.11075(15) 0.0528(7) Uani 1 1 d . . . . .
H49A_10 H -0.104603 0.731058 0.142495 0.079 Uiso 1 1 calc R U . . .
H49B_10 H 0.022709 0.685719 0.097720 0.079 Uiso 1 1 calc R U . . .
H49C_10 H -0.068220 0.806646 0.072448 0.079 Uiso 1 1 calc R U . . .
C50_10 C 0.5514(2) 0.69675(19) 0.04883(11) 0.0341(5) Uani 1 1 d . . . . .
H50_10 H 0.556085 0.637731 0.090590 0.041 Uiso 1 1 calc R U . . .
C51_10 C 0.6717(3) 0.7498(2) 0.04262(12) 0.0448(6) Uani 1 1 d . . . . .
H51A_10 H 0.756129 0.693044 0.047456 0.067 Uiso 1 1 calc R U . . .
H51B_10 H 0.660556 0.788170 0.076615 0.067 Uiso 1 1 calc R U . . .
H51C_10 H 0.675553 0.802127 -0.000198 0.067 Uiso 1 1 calc R U . . .
C52_10 C 0.5637(3) 0.6429(2) -0.00691(12) 0.0442(6) Uani 1 1 d . . . . .
H52A_10 H 0.651378 0.590445 -0.006798 0.066 Uiso 1 1 calc R U . . .
H52B_10 H 0.557601 0.699361 -0.048450 0.066 Uiso 1 1 calc R U . . .
H52C_10 H 0.489885 0.604575 -0.001119 0.066 Uiso 1 1 calc R U . . .
C1_12 C 0.8226(3) 0.4306(2) 0.10755(17) 0.090 Uiso 0.861(3) 1 d G U P B 1
H1_12 H 0.773273 0.496991 0.117033 0.109 Uiso 0.861(3) 1 calc R U P B 1
C2_12 C 0.7542(2) 0.3634(3) 0.09129(17) 0.090 Uiso 0.861(3) 1 d G U P B 1
H2_12 H 0.658120 0.383875 0.089667 0.109 Uiso 0.861(3) 1 calc R U P B 1
C3_12 C 0.8263(3) 0.2662(3) 0.07741(17) 0.090 Uiso 0.861(3) 1 d G U P B 1
H3_12 H 0.779523 0.220284 0.066301 0.109 Uiso 0.861(3) 1 calc R U P B 1
C4_12 C 0.9668(3) 0.2362(2) 0.07979(17) 0.090 Uiso 0.861(3) 1 d G U P B 1
H4_12 H 1.016079 0.169807 0.070302 0.109 Uiso 0.861(3) 1 calc R U P B 1
C5_12 C 1.0352(2) 0.3034(3) 0.09604(17) 0.090 Uiso 0.861(3) 1 d G U P B 1
H5_12 H 1.131234 0.282921 0.097668 0.109 Uiso 0.861(3) 1 calc R U P B 1
C6_12 C 0.9631(3) 0.4006(2) 0.10992(17) 0.090 Uiso 0.861(3) 1 d G U P B 1
H6_12 H 1.009833 0.446513 0.121034 0.109 Uiso 0.861(3) 1 calc R U P B 1
C1_121 C 0.954(2) 0.2207(14) 0.1389(8) 0.090 Uiso 0.139(3) 1 d G U P B 2
H1_121 H 0.961691 0.160781 0.176731 0.109 Uiso 0.139(3) 1 calc R U P B 2
C2_121 C 1.004(2) 0.3116(17) 0.1369(8) 0.090 Uiso 0.139(3) 1 d G U P B 2
H2_121 H 1.044902 0.313707 0.173351 0.109 Uiso 0.139(3) 1 calc R U P B 2
C3_121 C 0.992(2) 0.3993(14) 0.0816(10) 0.090 Uiso 0.139(3) 1 d G U P B 2
H3_121 H 1.026218 0.461384 0.080236 0.109 Uiso 0.139(3) 1 calc R U P B 2
C4_121 C 0.932(2) 0.3962(14) 0.0283(8) 0.090 Uiso 0.139(3) 1 d G U P B 2
H4_121 H 0.924324 0.456136 -0.009500 0.109 Uiso 0.139(3) 1 calc R U P B 2
C5_121 C 0.882(2) 0.3053(17) 0.0303(8) 0.090 Uiso 0.139(3) 1 d G U P B 2
H5_121 H 0.841113 0.303211 -0.006121 0.109 Uiso 0.139(3) 1 calc R U P B 2
C6_121 C 0.894(2) 0.2176(14) 0.0856(10) 0.090 Uiso 0.139(3) 1 d G U P B 2
H6_121 H 0.859796 0.155532 0.086994 0.109 Uiso 0.139(3) 1 calc R U P B 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
P1_1 C1_1 1.821(2) . ?
P1_1 C23_5 1.840(2) . ?
P1_1 H1P_1 1.31(3) . ?
Al1_1 N1_1 1.854(2) . ?
Al1_1 C3_1 1.920(2) . ?
Al1_1 C14_4 2.121(2) . ?
Al1_1 C13_4 2.133(2) . ?
N1_1 B1_1 1.409(3) . ?
N1_1 C5_2 1.524(3) . ?
B1_1 C2_1 1.611(3) . ?
B1_1 C9_3 1.624(4) . ?
C1_1 C2_1 1.338(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.199(3) . ?
C4_1 H4_1 0.9500 . ?
C5_2 C7_2 1.521(3) . ?
C5_2 C8_2 1.527(3) . ?
C5_2 C6_2 1.530(3) . ?
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 . ?
C9_3 C11_3 1.517(3) . ?
C9_3 C12_3 1.533(3) . ?
C9_3 C10_3 1.547(3) . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
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 . ?
C13_4 C17_4 1.420(3) . ?
C13_4 C14_4 1.460(3) . ?
C13_4 C18_4 1.509(3) . ?
C14_4 C15_4 1.434(3) . ?
C14_4 C19_4 1.510(3) . ?
C15_4 C16_4 1.397(3) . ?
C15_4 C20_4 1.497(3) . ?
C16_4 C17_4 1.410(3) . ?
C16_4 C21_4 1.498(3) . ?
C17_4 C22_4 1.502(3) . ?
C18_4 H18A_4 0.9800 . ?
C18_4 H18B_4 0.9800 . ?
C18_4 H18C_4 0.9800 . ?
C19_4 H19A_4 0.9800 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
C21_4 H21A_4 0.9800 . ?
C21_4 H21B_4 0.9800 . ?
C21_4 H21C_4 0.9800 . ?
C22_4 H22A_4 0.9800 . ?
C22_4 H22B_4 0.9800 . ?
C22_4 H22C_4 0.9800 . ?
C23_5 C24_5 1.407(3) . ?
C23_5 C28_5 1.414(3) . ?
C24_5 C25_5 1.394(3) . ?
C24_5 C29_6 1.506(3) . ?
C25_5 C26_5 1.389(3) . ?
C25_5 H25_5 0.9500 . ?
C26_5 C27_5 1.380(3) . ?
C26_5 H26_5 0.9500 . ?
C27_5 C28_5 1.394(3) . ?
C27_5 H27_5 0.9500 . ?
C28_5 C35_7 1.499(3) . ?
C29_6 C30_6 1.407(4) . ?
C29_6 C34_6 1.414(4) . ?
C30_6 C31_6 1.407(3) . ?
C30_6 C41_8 1.515(4) . ?
C31_6 C32_6 1.383(4) . ?
C31_6 H31_6 0.9500 . ?
C32_6 C33_6 1.374(4) . ?
C32_6 H32_6 0.9500 . ?
C33_6 C34_6 1.402(3) . ?
C33_6 H33_6 0.9500 . ?
C34_6 C44_9 1.514(2) . ?
C34_6 C44_91 1.515(2) . ?
C35_7 C40_7 1.407(3) . ?
C35_7 C36_7 1.413(3) . ?
C36_7 C37_7 1.398(3) . ?
C36_7 C47_10 1.510(3) . ?
C37_7 C38_7 1.375(4) . ?
C37_7 H37_7 0.9500 . ?
C38_7 C39_7 1.377(4) . ?
C38_7 H38_7 0.9500 . ?
C39_7 C40_7 1.397(3) . ?
C39_7 H39_7 0.9500 . ?
C40_7 C50_10 1.520(3) . ?
C41_8 C43_8 1.531(4) . ?
C41_8 C42_8 1.536(4) . ?
C41_8 H41_8 1.0000 . ?
C42_8 H42A_8 0.9800 . ?
C42_8 H42B_8 0.9800 . ?
C42_8 H42C_8 0.9800 . ?
C43_8 H43A_8 0.9800 . ?
C43_8 H43B_8 0.9800 . ?
C43_8 H43C_8 0.9800 . ?
C44_9 C45_9 1.46(3) . ?
C44_9 C46_9 1.49(3) . ?
C44_9 H44_9 1.0000 . ?
C45_9 H45A_9 0.9800 . ?
C45_9 H45B_9 0.9800 . ?
C45_9 H45C_9 0.9800 . ?
C46_9 H46A_9 0.9800 . ?
C46_9 H46B_9 0.9800 . ?
C46_9 H46C_9 0.9800 . ?
C44_91 C46_91 1.548(17) . ?
C44_91 C45_91 1.569(18) . ?
C44_91 H44_91 1.0000 . ?
C45_91 H45A_91 0.9800 . ?
C45_91 H45B_91 0.9800 . ?
C45_91 H45C_91 0.9800 . ?
C46_91 H46A_91 0.9800 . ?
C46_91 H46B_91 0.9800 . ?
C46_91 H46C_91 0.9800 . ?
C47_10 C49_10 1.535(3) . ?
C47_10 C48_10 1.535(4) . ?
C47_10 H47_10 1.0000 . ?
C48_10 H48A_10 0.9800 . ?
C48_10 H48B_10 0.9800 . ?
C48_10 H48C_10 0.9800 . ?
C49_10 H49A_10 0.9800 . ?
C49_10 H49B_10 0.9800 . ?
C49_10 H49C_10 0.9800 . ?
C50_10 C51_10 1.526(3) . ?
C50_10 C52_10 1.533(3) . ?
C50_10 H50_10 1.0000 . ?
C51_10 H51A_10 0.9800 . ?
C51_10 H51B_10 0.9800 . ?
C51_10 H51C_10 0.9800 . ?
C52_10 H52A_10 0.9800 . ?
C52_10 H52B_10 0.9800 . ?
C52_10 H52C_10 0.9800 . ?
C1_12 C2_12 1.3900 . ?
C1_12 C6_12 1.3900 . ?
C1_12 H1_12 0.9500 . ?
C2_12 C3_12 1.3900 . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.3900 . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.3900 . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.3900 . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_121 C2_121 1.3900 . ?
C1_121 C6_121 1.3900 . ?
C1_121 H1_121 0.9500 . ?
C2_121 C3_121 1.3900 . ?
C2_121 H2_121 0.9500 . ?
C3_121 C4_121 1.3900 . ?
C3_121 H3_121 0.9500 . ?
C4_121 C5_121 1.3900 . ?
C4_121 H4_121 0.9500 . ?
C5_121 C6_121 1.3900 . ?
C5_121 H5_121 0.9500 . ?
C6_121 H6_121 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 P1_1 C23_5 104.49(10) . . ?
C1_1 P1_1 H1P_1 97.6(12) . . ?
C23_5 P1_1 H1P_1 98.3(12) . . ?
N1_1 Al1_1 C3_1 116.31(10) . . ?
N1_1 Al1_1 C14_4 120.63(9) . . ?
C3_1 Al1_1 C14_4 120.71(9) . . ?
N1_1 Al1_1 C13_4 112.42(9) . . ?
C3_1 Al1_1 C13_4 124.73(9) . . ?
C14_4 Al1_1 C13_4 40.15(9) . . ?
B1_1 N1_1 C5_2 120.74(19) . . ?
B1_1 N1_1 Al1_1 123.64(17) . . ?
C5_2 N1_1 Al1_1 115.62(14) . . ?
N1_1 B1_1 C2_1 123.8(2) . . ?
N1_1 B1_1 C9_3 121.2(2) . . ?
C2_1 B1_1 C9_3 114.5(2) . . ?
C2_1 C1_1 P1_1 120.83(17) . . ?
C2_1 C1_1 H1_1 119.6 . . ?
P1_1 C1_1 H1_1 119.6 . . ?
C1_1 C2_1 B1_1 125.9(2) . . ?
C1_1 C2_1 H2_1 117.1 . . ?
B1_1 C2_1 H2_1 117.1 . . ?
C4_1 C3_1 Al1_1 176.2(2) . . ?
C3_1 C4_1 H4_1 180.0 . . ?
C7_2 C5_2 N1_1 108.48(19) . . ?
C7_2 C5_2 C8_2 110.9(2) . . ?
N1_1 C5_2 C8_2 115.01(18) . . ?
C7_2 C5_2 C6_2 106.90(19) . . ?
N1_1 C5_2 C6_2 107.98(18) . . ?
C8_2 C5_2 C6_2 107.28(19) . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C5_2 C7_2 H7A_2 109.5 . . ?
C5_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C5_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C5_2 C8_2 H8A_2 109.5 . . ?
C5_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C5_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C11_3 C9_3 C12_3 108.0(2) . . ?
C11_3 C9_3 C10_3 106.9(2) . . ?
C12_3 C9_3 C10_3 108.78(19) . . ?
C11_3 C9_3 B1_1 117.42(19) . . ?
C12_3 C9_3 B1_1 113.52(19) . . ?
C10_3 C9_3 B1_1 101.64(19) . . ?
C9_3 C10_3 H10A_3 109.5 . . ?
C9_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C9_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C9_3 C11_3 H11A_3 109.5 . . ?
C9_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C9_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C9_3 C12_3 H12A_3 109.5 . . ?
C9_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C9_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C17_4 C13_4 C14_4 106.86(19) . . ?
C17_4 C13_4 C18_4 126.7(2) . . ?
C14_4 C13_4 C18_4 124.1(2) . . ?
C17_4 C13_4 Al1_1 91.00(14) . . ?
C14_4 C13_4 Al1_1 69.48(13) . . ?
C18_4 C13_4 Al1_1 119.07(16) . . ?
C15_4 C14_4 C13_4 106.61(19) . . ?
C15_4 C14_4 C19_4 126.1(2) . . ?
C13_4 C14_4 C19_4 123.9(2) . . ?
C15_4 C14_4 Al1_1 91.22(14) . . ?
C13_4 C14_4 Al1_1 70.37(13) . . ?
C19_4 C14_4 Al1_1 120.65(16) . . ?
C16_4 C15_4 C14_4 108.8(2) . . ?
C16_4 C15_4 C20_4 125.6(2) . . ?
C14_4 C15_4 C20_4 125.5(2) . . ?
C15_4 C16_4 C17_4 108.78(19) . . ?
C15_4 C16_4 C21_4 126.4(2) . . ?
C17_4 C16_4 C21_4 124.7(2) . . ?
C16_4 C17_4 C13_4 108.9(2) . . ?
C16_4 C17_4 C22_4 124.9(2) . . ?
C13_4 C17_4 C22_4 126.2(2) . . ?
C13_4 C18_4 H18A_4 109.5 . . ?
C13_4 C18_4 H18B_4 109.5 . . ?
H18A_4 C18_4 H18B_4 109.5 . . ?
C13_4 C18_4 H18C_4 109.5 . . ?
H18A_4 C18_4 H18C_4 109.5 . . ?
H18B_4 C18_4 H18C_4 109.5 . . ?
C14_4 C19_4 H19A_4 109.5 . . ?
C14_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
C14_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
C15_4 C20_4 H20A_4 109.5 . . ?
C15_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
C15_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
C16_4 C21_4 H21A_4 109.5 . . ?
C16_4 C21_4 H21B_4 109.5 . . ?
H21A_4 C21_4 H21B_4 109.5 . . ?
C16_4 C21_4 H21C_4 109.5 . . ?
H21A_4 C21_4 H21C_4 109.5 . . ?
H21B_4 C21_4 H21C_4 109.5 . . ?
C17_4 C22_4 H22A_4 109.5 . . ?
C17_4 C22_4 H22B_4 109.5 . . ?
H22A_4 C22_4 H22B_4 109.5 . . ?
C17_4 C22_4 H22C_4 109.5 . . ?
H22A_4 C22_4 H22C_4 109.5 . . ?
H22B_4 C22_4 H22C_4 109.5 . . ?
C24_5 C23_5 C28_5 118.72(18) . . ?
C24_5 C23_5 P1_1 121.93(15) . . ?
C28_5 C23_5 P1_1 119.08(15) . . ?
C25_5 C24_5 C23_5 120.20(19) . . ?
C25_5 C24_5 C29_6 118.86(19) . . ?
C23_5 C24_5 C29_6 120.94(18) . . ?
C26_5 C25_5 C24_5 120.6(2) . . ?
C26_5 C25_5 H25_5 119.7 . . ?
C24_5 C25_5 H25_5 119.7 . . ?
C27_5 C26_5 C25_5 119.7(2) . . ?
C27_5 C26_5 H26_5 120.2 . . ?
C25_5 C26_5 H26_5 120.2 . . ?
C26_5 C27_5 C28_5 121.12(19) . . ?
C26_5 C27_5 H27_5 119.4 . . ?
C28_5 C27_5 H27_5 119.4 . . ?
C27_5 C28_5 C23_5 119.70(19) . . ?
C27_5 C28_5 C35_7 118.38(18) . . ?
C23_5 C28_5 C35_7 121.90(18) . . ?
C30_6 C29_6 C34_6 121.9(2) . . ?
C30_6 C29_6 C24_5 118.5(2) . . ?
C34_6 C29_6 C24_5 119.5(2) . . ?
C29_6 C30_6 C31_6 118.1(3) . . ?
C29_6 C30_6 C41_8 121.3(2) . . ?
C31_6 C30_6 C41_8 120.5(2) . . ?
C32_6 C31_6 C30_6 120.2(3) . . ?
C32_6 C31_6 H31_6 119.9 . . ?
C30_6 C31_6 H31_6 119.9 . . ?
C33_6 C32_6 C31_6 121.1(2) . . ?
C33_6 C32_6 H32_6 119.4 . . ?
C31_6 C32_6 H32_6 119.4 . . ?
C32_6 C33_6 C34_6 121.3(3) . . ?
C32_6 C33_6 H33_6 119.4 . . ?
C34_6 C33_6 H33_6 119.4 . . ?
C33_6 C34_6 C29_6 117.3(2) . . ?
C33_6 C34_6 C44_9 121.1(12) . . ?
C29_6 C34_6 C44_9 121.6(12) . . ?
C33_6 C34_6 C44_91 120.4(7) . . ?
C29_6 C34_6 C44_91 122.3(7) . . ?
C40_7 C35_7 C36_7 120.15(19) . . ?
C40_7 C35_7 C28_5 120.31(18) . . ?
C36_7 C35_7 C28_5 119.46(19) . . ?
C37_7 C36_7 C35_7 118.4(2) . . ?
C37_7 C36_7 C47_10 120.5(2) . . ?
C35_7 C36_7 C47_10 121.1(2) . . ?
C38_7 C37_7 C36_7 121.3(2) . . ?
C38_7 C37_7 H37_7 119.3 . . ?
C36_7 C37_7 H37_7 119.3 . . ?
C37_7 C38_7 C39_7 120.2(2) . . ?
C37_7 C38_7 H38_7 119.9 . . ?
C39_7 C38_7 H38_7 119.9 . . ?
C38_7 C39_7 C40_7 120.8(2) . . ?
C38_7 C39_7 H39_7 119.6 . . ?
C40_7 C39_7 H39_7 119.6 . . ?
C39_7 C40_7 C35_7 119.1(2) . . ?
C39_7 C40_7 C50_10 119.2(2) . . ?
C35_7 C40_7 C50_10 121.67(19) . . ?
C30_6 C41_8 C43_8 114.1(2) . . ?
C30_6 C41_8 C42_8 109.8(2) . . ?
C43_8 C41_8 C42_8 110.4(2) . . ?
C30_6 C41_8 H41_8 107.4 . . ?
C43_8 C41_8 H41_8 107.4 . . ?
C42_8 C41_8 H41_8 107.4 . . ?
C41_8 C42_8 H42A_8 109.5 . . ?
C41_8 C42_8 H42B_8 109.5 . . ?
H42A_8 C42_8 H42B_8 109.5 . . ?
C41_8 C42_8 H42C_8 109.5 . . ?
H42A_8 C42_8 H42C_8 109.5 . . ?
H42B_8 C42_8 H42C_8 109.5 . . ?
C41_8 C43_8 H43A_8 109.5 . . ?
C41_8 C43_8 H43B_8 109.5 . . ?
H43A_8 C43_8 H43B_8 109.5 . . ?
C41_8 C43_8 H43C_8 109.5 . . ?
H43A_8 C43_8 H43C_8 109.5 . . ?
H43B_8 C43_8 H43C_8 109.5 . . ?
C45_9 C44_9 C46_9 116(2) . . ?
C45_9 C44_9 C34_6 104.7(18) . . ?
C46_9 C44_9 C34_6 109.9(17) . . ?
C45_9 C44_9 H44_9 108.6 . . ?
C46_9 C44_9 H44_9 108.6 . . ?
C34_6 C44_9 H44_9 108.6 . . ?
C44_9 C45_9 H45A_9 109.5 . . ?
C44_9 C45_9 H45B_9 109.5 . . ?
H45A_9 C45_9 H45B_9 109.5 . . ?
C44_9 C45_9 H45C_9 109.5 . . ?
H45A_9 C45_9 H45C_9 109.5 . . ?
H45B_9 C45_9 H45C_9 109.5 . . ?
C44_9 C46_9 H46A_9 109.5 . . ?
C44_9 C46_9 H46B_9 109.5 . . ?
H46A_9 C46_9 H46B_9 109.5 . . ?
C44_9 C46_9 H46C_9 109.5 . . ?
H46A_9 C46_9 H46C_9 109.5 . . ?
H46B_9 C46_9 H46C_9 109.5 . . ?
C34_6 C44_91 C46_91 114.1(9) . . ?
C34_6 C44_91 C45_91 116.9(11) . . ?
C46_91 C44_91 C45_91 105.7(8) . . ?
C34_6 C44_91 H44_91 106.5 . . ?
C46_91 C44_91 H44_91 106.5 . . ?
C45_91 C44_91 H44_91 106.5 . . ?
C44_91 C45_91 H45A_91 109.5 . . ?
C44_91 C45_91 H45B_91 109.5 . . ?
H45A_91 C45_91 H45B_91 109.5 . . ?
C44_91 C45_91 H45C_91 109.5 . . ?
H45A_91 C45_91 H45C_91 109.5 . . ?
H45B_91 C45_91 H45C_91 109.5 . . ?
C44_91 C46_91 H46A_91 109.5 . . ?
C44_91 C46_91 H46B_91 109.5 . . ?
H46A_91 C46_91 H46B_91 109.5 . . ?
C44_91 C46_91 H46C_91 109.5 . . ?
H46A_91 C46_91 H46C_91 109.5 . . ?
H46B_91 C46_91 H46C_91 109.5 . . ?
C36_7 C47_10 C49_10 110.8(2) . . ?
C36_7 C47_10 C48_10 112.8(2) . . ?
C49_10 C47_10 C48_10 110.2(2) . . ?
C36_7 C47_10 H47_10 107.6 . . ?
C49_10 C47_10 H47_10 107.6 . . ?
C48_10 C47_10 H47_10 107.6 . . ?
C47_10 C48_10 H48A_10 109.5 . . ?
C47_10 C48_10 H48B_10 109.5 . . ?
H48A_10 C48_10 H48B_10 109.5 . . ?
C47_10 C48_10 H48C_10 109.5 . . ?
H48A_10 C48_10 H48C_10 109.5 . . ?
H48B_10 C48_10 H48C_10 109.5 . . ?
C47_10 C49_10 H49A_10 109.5 . . ?
C47_10 C49_10 H49B_10 109.5 . . ?
H49A_10 C49_10 H49B_10 109.5 . . ?
C47_10 C49_10 H49C_10 109.5 . . ?
H49A_10 C49_10 H49C_10 109.5 . . ?
H49B_10 C49_10 H49C_10 109.5 . . ?
C40_7 C50_10 C51_10 112.91(19) . . ?
C40_7 C50_10 C52_10 110.57(18) . . ?
C51_10 C50_10 C52_10 109.64(19) . . ?
C40_7 C50_10 H50_10 107.8 . . ?
C51_10 C50_10 H50_10 107.8 . . ?
C52_10 C50_10 H50_10 107.8 . . ?
C50_10 C51_10 H51A_10 109.5 . . ?
C50_10 C51_10 H51B_10 109.5 . . ?
H51A_10 C51_10 H51B_10 109.5 . . ?
C50_10 C51_10 H51C_10 109.5 . . ?
H51A_10 C51_10 H51C_10 109.5 . . ?
H51B_10 C51_10 H51C_10 109.5 . . ?
C50_10 C52_10 H52A_10 109.5 . . ?
C50_10 C52_10 H52B_10 109.5 . . ?
H52A_10 C52_10 H52B_10 109.5 . . ?
C50_10 C52_10 H52C_10 109.5 . . ?
H52A_10 C52_10 H52C_10 109.5 . . ?
H52B_10 C52_10 H52C_10 109.5 . . ?
C2_12 C1_12 C6_12 120.0 . . ?
C2_12 C1_12 H1_12 120.0 . . ?
C6_12 C1_12 H1_12 120.0 . . ?
C3_12 C2_12 C1_12 120.0 . . ?
C3_12 C2_12 H2_12 120.0 . . ?
C1_12 C2_12 H2_12 120.0 . . ?
C4_12 C3_12 C2_12 120.0 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C5_12 C4_12 C3_12 120.0 . . ?
C5_12 C4_12 H4_12 120.0 . . ?
C3_12 C4_12 H4_12 120.0 . . ?
C4_12 C5_12 C6_12 120.0 . . ?
C4_12 C5_12 H5_12 120.0 . . ?
C6_12 C5_12 H5_12 120.0 . . ?
C5_12 C6_12 C1_12 120.0 . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C1_12 C6_12 H6_12 120.0 . . ?
C2_121 C1_121 C6_121 120.0 . . ?
C2_121 C1_121 H1_121 120.0 . . ?
C6_121 C1_121 H1_121 120.0 . . ?
C3_121 C2_121 C1_121 120.0 . . ?
C3_121 C2_121 H2_121 120.0 . . ?
C1_121 C2_121 H2_121 120.0 . . ?
C2_121 C3_121 C4_121 120.0 . . ?
C2_121 C3_121 H3_121 120.0 . . ?
C4_121 C3_121 H3_121 120.0 . . ?
C5_121 C4_121 C3_121 120.0 . . ?
C5_121 C4_121 H4_121 120.0 . . ?
C3_121 C4_121 H4_121 120.0 . . ?
C4_121 C5_121 C6_121 120.0 . . ?
C4_121 C5_121 H5_121 120.0 . . ?
C6_121 C5_121 H5_121 120.0 . . ?
C5_121 C6_121 C1_121 120.0 . . ?
C5_121 C6_121 H6_121 120.0 . . ?
C1_121 C6_121 H6_121 120.0 . . ?

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
C3_1 Al1_1 N1_1 B1_1 -102.9(2) . . . . ?
C14_4 Al1_1 N1_1 B1_1 59.8(2) . . . . ?
C13_4 Al1_1 N1_1 B1_1 104.02(19) . . . . ?
C3_1 Al1_1 N1_1 C5_2 76.36(17) . . . . ?
C14_4 Al1_1 N1_1 C5_2 -120.93(16) . . . . ?
C13_4 Al1_1 N1_1 C5_2 -76.70(17) . . . . ?
C5_2 N1_1 B1_1 C2_1 22.0(3) . . . . ?
Al1_1 N1_1 B1_1 C2_1 -158.71(17) . . . . ?
C5_2 N1_1 B1_1 C9_3 -149.1(2) . . . . ?
Al1_1 N1_1 B1_1 C9_3 30.1(3) . . . . ?
C23_5 P1_1 C1_1 C2_1 179.01(18) . . . . ?
P1_1 C1_1 C2_1 B1_1 -6.9(3) . . . . ?
N1_1 B1_1 C2_1 C1_1 96.3(3) . . . . ?
C9_3 B1_1 C2_1 C1_1 -92.0(3) . . . . ?
B1_1 N1_1 C5_2 C7_2 62.2(3) . . . . ?
Al1_1 N1_1 C5_2 C7_2 -117.05(18) . . . . ?
B1_1 N1_1 C5_2 C8_2 -62.5(3) . . . . ?
Al1_1 N1_1 C5_2 C8_2 118.19(19) . . . . ?
B1_1 N1_1 C5_2 C6_2 177.8(2) . . . . ?
Al1_1 N1_1 C5_2 C6_2 -1.5(2) . . . . ?
N1_1 B1_1 C9_3 C11_3 -11.5(3) . . . . ?
C2_1 B1_1 C9_3 C11_3 176.6(2) . . . . ?
N1_1 B1_1 C9_3 C12_3 -138.7(2) . . . . ?
C2_1 B1_1 C9_3 C12_3 49.4(3) . . . . ?
N1_1 B1_1 C9_3 C10_3 104.7(2) . . . . ?
C2_1 B1_1 C9_3 C10_3 -67.2(2) . . . . ?
C17_4 C13_4 C14_4 C15_4 -0.6(3) . . . . ?
C18_4 C13_4 C14_4 C15_4 162.8(2) . . . . ?
Al1_1 C13_4 C14_4 C15_4 -85.25(16) . . . . ?
C17_4 C13_4 C14_4 C19_4 -161.0(2) . . . . ?
C18_4 C13_4 C14_4 C19_4 2.4(4) . . . . ?
Al1_1 C13_4 C14_4 C19_4 114.4(2) . . . . ?
C17_4 C13_4 C14_4 Al1_1 84.60(16) . . . . ?
C18_4 C13_4 C14_4 Al1_1 -111.9(2) . . . . ?
C13_4 C14_4 C15_4 C16_4 0.1(3) . . . . ?
C19_4 C14_4 C15_4 C16_4 159.9(2) . . . . ?
Al1_1 C14_4 C15_4 C16_4 -69.79(18) . . . . ?
C13_4 C14_4 C15_4 C20_4 175.3(2) . . . . ?
C19_4 C14_4 C15_4 C20_4 -24.9(4) . . . . ?
Al1_1 C14_4 C15_4 C20_4 105.4(2) . . . . ?
C14_4 C15_4 C16_4 C17_4 0.5(3) . . . . ?
C20_4 C15_4 C16_4 C17_4 -174.7(2) . . . . ?
C14_4 C15_4 C16_4 C21_4 176.2(2) . . . . ?
C20_4 C15_4 C16_4 C21_4 1.0(4) . . . . ?
C15_4 C16_4 C17_4 C13_4 -1.0(3) . . . . ?
C21_4 C16_4 C17_4 C13_4 -176.7(2) . . . . ?
C15_4 C16_4 C17_4 C22_4 178.1(2) . . . . ?
C21_4 C16_4 C17_4 C22_4 2.3(4) . . . . ?
C14_4 C13_4 C17_4 C16_4 1.0(3) . . . . ?
C18_4 C13_4 C17_4 C16_4 -161.9(2) . . . . ?
Al1_1 C13_4 C17_4 C16_4 69.83(18) . . . . ?
C14_4 C13_4 C17_4 C22_4 -178.1(2) . . . . ?
C18_4 C13_4 C17_4 C22_4 19.0(4) . . . . ?
Al1_1 C13_4 C17_4 C22_4 -109.2(2) . . . . ?
C1_1 P1_1 C23_5 C24_5 102.6(2) . . . . ?
C1_1 P1_1 C23_5 C28_5 -83.45(18) . . . . ?
C28_5 C23_5 C24_5 C25_5 0.5(3) . . . . ?
P1_1 C23_5 C24_5 C25_5 174.43(19) . . . . ?
C28_5 C23_5 C24_5 C29_6 180.0(2) . . . . ?
P1_1 C23_5 C24_5 C29_6 -6.1(3) . . . . ?
C23_5 C24_5 C25_5 C26_5 0.7(4) . . . . ?
C29_6 C24_5 C25_5 C26_5 -178.9(2) . . . . ?
C24_5 C25_5 C26_5 C27_5 -0.9(4) . . . . ?
C25_5 C26_5 C27_5 C28_5 0.0(4) . . . . ?
C26_5 C27_5 C28_5 C23_5 1.1(3) . . . . ?
C26_5 C27_5 C28_5 C35_7 -177.2(2) . . . . ?
C24_5 C23_5 C28_5 C27_5 -1.4(3) . . . . ?
P1_1 C23_5 C28_5 C27_5 -175.49(17) . . . . ?
C24_5 C23_5 C28_5 C35_7 176.9(2) . . . . ?
P1_1 C23_5 C28_5 C35_7 2.8(3) . . . . ?
C25_5 C24_5 C29_6 C30_6 93.4(3) . . . . ?
C23_5 C24_5 C29_6 C30_6 -86.1(3) . . . . ?
C25_5 C24_5 C29_6 C34_6 -86.6(3) . . . . ?
C23_5 C24_5 C29_6 C34_6 93.9(3) . . . . ?
C34_6 C29_6 C30_6 C31_6 -2.7(3) . . . . ?
C24_5 C29_6 C30_6 C31_6 177.2(2) . . . . ?
C34_6 C29_6 C30_6 C41_8 173.4(2) . . . . ?
C24_5 C29_6 C30_6 C41_8 -6.7(3) . . . . ?
C29_6 C30_6 C31_6 C32_6 0.4(3) . . . . ?
C41_8 C30_6 C31_6 C32_6 -175.7(2) . . . . ?
C30_6 C31_6 C32_6 C33_6 1.2(4) . . . . ?
C31_6 C32_6 C33_6 C34_6 -0.7(4) . . . . ?
C32_6 C33_6 C34_6 C29_6 -1.5(3) . . . . ?
C32_6 C33_6 C34_6 C44_9 178.3(12) . . . . ?
C32_6 C33_6 C34_6 C44_91 177.4(6) . . . . ?
C30_6 C29_6 C34_6 C33_6 3.2(3) . . . . ?
C24_5 C29_6 C34_6 C33_6 -176.7(2) . . . . ?
C30_6 C29_6 C34_6 C44_9 -176.6(12) . . . . ?
C24_5 C29_6 C34_6 C44_9 3.5(13) . . . . ?
C30_6 C29_6 C34_6 C44_91 -175.7(6) . . . . ?
C24_5 C29_6 C34_6 C44_91 4.4(7) . . . . ?
C27_5 C28_5 C35_7 C40_7 -83.6(3) . . . . ?
C23_5 C28_5 C35_7 C40_7 98.1(2) . . . . ?
C27_5 C28_5 C35_7 C36_7 93.2(2) . . . . ?
C23_5 C28_5 C35_7 C36_7 -85.2(3) . . . . ?
C40_7 C35_7 C36_7 C37_7 1.1(3) . . . . ?
C28_5 C35_7 C36_7 C37_7 -175.66(18) . . . . ?
C40_7 C35_7 C36_7 C47_10 -179.84(19) . . . . ?
C28_5 C35_7 C36_7 C47_10 3.4(3) . . . . ?
C35_7 C36_7 C37_7 C38_7 -0.6(3) . . . . ?
C47_10 C36_7 C37_7 C38_7 -179.7(2) . . . . ?
C36_7 C37_7 C38_7 C39_7 -0.7(3) . . . . ?
C37_7 C38_7 C39_7 C40_7 1.6(3) . . . . ?
C38_7 C39_7 C40_7 C35_7 -1.0(3) . . . . ?
C38_7 C39_7 C40_7 C50_10 177.52(19) . . . . ?
C36_7 C35_7 C40_7 C39_7 -0.3(3) . . . . ?
C28_5 C35_7 C40_7 C39_7 176.43(18) . . . . ?
C36_7 C35_7 C40_7 C50_10 -178.81(18) . . . . ?
C28_5 C35_7 C40_7 C50_10 -2.1(3) . . . . ?
C29_6 C30_6 C41_8 C43_8 144.4(2) . . . . ?
C31_6 C30_6 C41_8 C43_8 -39.6(3) . . . . ?
C29_6 C30_6 C41_8 C42_8 -91.1(3) . . . . ?
C31_6 C30_6 C41_8 C42_8 84.9(3) . . . . ?
C33_6 C34_6 C44_9 C45_9 -57(2) . . . . ?
C29_6 C34_6 C44_9 C45_9 122.9(18) . . . . ?
C33_6 C34_6 C44_9 C46_9 69(3) . . . . ?
C29_6 C34_6 C44_9 C46_9 -112(2) . . . . ?
C33_6 C34_6 C44_91 C46_91 91.1(13) . . . . ?
C29_6 C34_6 C44_91 C46_91 -90.1(10) . . . . ?
C33_6 C34_6 C44_91 C45_91 -32.9(11) . . . . ?
C29_6 C34_6 C44_91 C45_91 146.0(8) . . . . ?
C37_7 C36_7 C47_10 C49_10 85.2(3) . . . . ?
C35_7 C36_7 C47_10 C49_10 -93.9(3) . . . . ?
C37_7 C36_7 C47_10 C48_10 -38.9(3) . . . . ?
C35_7 C36_7 C47_10 C48_10 142.0(2) . . . . ?
C39_7 C40_7 C50_10 C51_10 44.9(3) . . . . ?
C35_7 C40_7 C50_10 C51_10 -136.5(2) . . . . ?
C39_7 C40_7 C50_10 C52_10 -78.3(3) . . . . ?
C35_7 C40_7 C50_10 C52_10 100.2(2) . . . . ?
C6_12 C1_12 C2_12 C3_12 0.0 . . . . ?
C1_12 C2_12 C3_12 C4_12 0.0 . . . . ?
C2_12 C3_12 C4_12 C5_12 0.0 . . . . ?
C3_12 C4_12 C5_12 C6_12 0.0 . . . . ?
C4_12 C5_12 C6_12 C1_12 0.0 . . . . ?
C2_12 C1_12 C6_12 C5_12 0.0 . . . . ?
C6_121 C1_121 C2_121 C3_121 0.0 . . . . ?
C1_121 C2_121 C3_121 C4_121 0.0 . . . . ?
C2_121 C3_121 C4_121 C5_121 0.0 . . . . ?
C3_121 C4_121 C5_121 C6_121 0.0 . . . . ?
C4_121 C5_121 C6_121 C1_121 0.0 . . . . ?
C2_121 C1_121 C6_121 C5_121 0.0 . . . . ?



####################################################################### 
# 
# 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_TiWe36_a_cmpd4
_database_code_depnum_ccdc_archive 'CCDC 2417546'
loop_
_audit_author_name
_audit_author_address
'Christian Hering-Junghans'
;Leibniz Institute for Catalysis Rostock
Germany
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT902_TiWe36_a_cmpd4      
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check
RESPONSE: The FCF has been included into the CIF-File.
;
# Added during the CSD deposition process: Thursday 16 January 2025 03:42 PM
# end Validation Reply Form

_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_chemical_formula_moiety         'C56 H78 Al B N P, 2(C5 H12)'
_chemical_formula_sum            'C66 H102 Al B N P'
_chemical_formula_weight         978.332
_chemical_oxdiff_formula         C66H98BNAlP
_chemical_oxdiff_usercomment     TW194
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.21258 0.24606 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
B 0.00925 0.00394 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.62854(13)
_cell_length_b                   16.37572(14)
_cell_length_c                   16.40523(16)
_cell_angle_alpha                64.5271(9)
_cell_angle_beta                 81.4188(8)
_cell_angle_gamma                85.6856(8)
_cell_volume                     3028.31(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0470
_cell_measurement_theta_min      2.9730
_cell_oxdiff_angle_alpha         64.5271(9)
_cell_oxdiff_angle_beta          81.4188(8)
_cell_oxdiff_angle_gamma         85.6856(8)
_cell_oxdiff_length_a            12.62854(13)
_cell_oxdiff_length_b            16.37572(14)
_cell_oxdiff_length_c            16.40523(16)
_cell_oxdiff_measurement_reflns_used 50929
_cell_oxdiff_volume              3028.31(5)
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023)
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_colour            colourless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       block
_exptl_crystal_F_000             1079.667
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0817
1 0 0 0.2261
-1 0 0 0.2056
0 1 0 0.0459
-1 -8 -10 0.0636
1 10 8 0.0798
-1 1 10 0.1793
5 5 9 0.1459
1 -10 -1 0.0780
-2 -10 -2 0.0745
0 0 -10 0.0818
-2 -9 -9 0.0674
-2 -9 0 0.1059
0 0 10 0.1642
-5 -8 -7 0.1216
-6 -4 -9 0.1083
4 9 5 0.1356
3 -3 7 0.0974
7 -3 -3 0.1992

_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.128
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -0.9996 0.0000 0.0127 -0.0195 -0.1016
1.0005 0.0003 -0.0004 0.0921 -0.0783 0.0250
-1.0005 -0.0003 0.0004 -0.0921 0.0783 -0.0250
-0.0001 0.9996 -0.0000 -0.0127 0.0195 0.1016
-0.8450 -8.2420 -9.6116 0.6684 0.5784 -0.4677
1.2977 9.8033 7.9207 -0.5337 -0.4651 0.7063
-0.6803 0.6133 9.6347 -0.7135 -0.6092 -0.3463
4.9639 4.6470 9.3167 -0.2238 -0.9501 0.2172
0.9000 -9.8185 -0.7808 0.2596 -0.2070 -0.9433
-1.8621 -10.2074 -2.3821 0.1172 0.1137 -0.9866
-0.0664 -0.0269 -9.5535 0.6319 0.6733 0.3839
-1.6989 -8.6929 -9.2339 0.5703 0.6100 -0.5502
-1.8037 -9.3069 0.1601 -0.0586 -0.0512 -0.9970
0.0241 0.0497 9.5569 -0.6363 -0.6698 -0.3828
-5.2759 -7.8879 -7.1769 0.0935 0.7617 -0.6412
-5.5686 -3.9007 -8.8063 0.1246 0.9762 -0.1772
4.3060 9.4291 5.0252 -0.0587 -0.5051 0.8610
3.4050 -3.4792 7.0165 -0.1107 -0.8253 -0.5537
7.2348 -3.3499 -2.9136 0.9030 -0.4275 -0.0415

_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.9933
_diffrn_reflns_Laue_measured_fraction_max 0.9507
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71227
_diffrn_reflns_point_group_measured_fraction_full 0.9933
_diffrn_reflns_point_group_measured_fraction_max 0.9507
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.22
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9507
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  93.00   0.50    0.05    --   82.26-112.00-120.00  112
  2  ω     41.00  93.00   0.50    0.05    --   85.25-102.00 -78.16  104
  3  ω     41.00  93.00   0.50    0.05    --   85.25-101.00 -27.91  104
  4  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00 -30.00  100
  5  ω     43.00  92.00   0.50    0.05    --   85.25 -96.00  50.58   98
  6  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00 120.00  100
  7  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00-120.00  100
  8  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00-180.00  100
  9  ω     40.00  90.00   0.50    0.05    --   82.26 -95.00-150.00  100
 10  ω     43.00  92.00   0.50    0.05    --   85.25 -94.00-115.81   98
 11  ω     52.00 122.00   0.50    0.05    --   71.26  17.00  27.00  140
 12  ω     39.00 109.00   0.50    0.05    --   58.45  17.00  27.00  140
 13  ω     63.00 133.00   0.50    0.05    --   82.26  17.00  27.00  140
 14  ω     98.00 136.00   0.50    0.05    --   85.25  43.00 110.91   76
 15  ω     76.00 116.00   0.50    0.05    --   64.85  36.00  67.34   80
 16  ω     56.00  91.00   0.50    0.05    --   42.00  49.00  43.85   70
 17  ω     30.00  56.00   0.50    0.05    --   18.00  60.00  80.12   52
 18  ω     34.00  60.00   0.50    0.05    --   22.00  59.00 112.65   52
 19  ω     34.00  60.00   0.50    0.05    --   22.00  57.00  34.41   52
 20  ω     34.00  60.00   0.50    0.05    --   22.00  59.00 -53.38   52
 21  ω     30.00  56.00   0.50    0.05    --   18.00  60.00 -97.73   52
 22  ω     30.00  56.00   0.50    0.05    --   18.00  60.00-177.55   52
 23  ω     34.00  60.00   0.50    0.05    --   22.00  58.00-140.21   52
 24  ω     59.00  94.00   0.50    0.05    --   46.00  52.00 121.83   70
 25  ω    -93.00 -35.00   0.50    0.05    --  -79.50 106.00 119.22  116
 26  ω   -102.00 -32.00   0.50    0.05    --  -79.50 130.00  93.54  140
 27  ω    -97.00 -33.00   0.50    0.05    --  -79.50 116.00 146.87  128
 28  ω    -97.00 -33.00   0.50    0.05    --  -79.50 115.00  53.43  128
 29  ω    -97.00 -32.00   0.50    0.05    --  -78.00 115.00  42.75  130
 30  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00  17.43  130
 31  ω    -97.00 -32.00   0.50    0.05    --  -78.00 114.00 -17.08  130
 32  ω    -97.00 -22.00   0.50    0.05    --  -69.54 126.00-150.00  150
 33  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00-120.00  122
 34  ω    -88.00 -14.00   0.50    0.05    --  -60.16 126.00 -90.00  148
 35  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 -30.00  122
 36  ω    -31.00  -4.00   0.50    0.05    --  -14.00 111.00  63.24   54
 37  ω    -92.00 -31.00   0.50    0.05    --  -76.37 112.00 150.00  122
 38  ω   -123.00 -97.00   0.50    0.05    --  -79.50 -66.00  78.41   52
 39  ω   -126.00 -91.00   0.50    0.05    --  -79.50 -58.00 120.34   70
 40  ω   -124.00 -92.00   0.50    0.05    --  -79.50 -63.00 -23.95   64
 41  ω   -124.00 -92.00   0.50    0.05    --  -79.50 -63.00  -8.15   64
 42  ω   -102.00 -67.00   0.50    0.05    --  -54.00 -52.00 -61.77   70
 43  ω   -102.00 -67.00   0.50    0.05    --  -54.00 -52.00 -44.56   70
 44  ω   -126.00 -92.00   0.50    0.05    --  -79.50 -57.00-105.36   68
 45  ω   -120.00 -86.00   0.50    0.05    --  -74.00 -59.00-126.63   68
 46  ω   -124.00 -92.00   0.50    0.05    --  -79.50 -63.00-154.69   64
 47  ω   -102.00 -67.00   0.50    0.05    --  -54.00 -52.00-151.84   70
 48  ω   -120.00 -83.00   0.50    0.05    --  -70.00 -45.00  79.31   74
 49  ω   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00 157.14   70
 50  ω   -107.00 -72.00   0.50    0.05    --  -58.00 -48.00 122.30   70
 51  ω    -96.00 -58.00   0.50    0.05    --  -46.00 -43.00 144.60   76
 52  ω   -132.00 -81.00   0.50    0.05    --  -79.50 -24.00  -9.13  102
 53  ω   -111.00 -41.00   0.50    0.05    --  -60.16 -17.00-141.00  140
 54  ω   -120.00 -50.00   0.50    0.05    --  -69.54 -17.00-141.00  140
 55  ω   -127.00 -57.00   0.50    0.05    --  -76.37 -17.00-141.00  140
 56  ω   -126.00 -85.00   0.50    0.05    --  -79.50-137.00 -25.22   82
 57  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00  79.58   68
 58  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00 -11.54   68
 59  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00  54.04   66
 60  ω   -126.00 -93.00   0.50    0.05    --  -79.50-121.00 -71.50   66
 61  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00-103.12   66
 62  ω   -126.00 -92.00   0.50    0.05    --  -79.50-123.00-132.17   68
 63  ω   -126.00 -93.00   0.50    0.05    --  -79.50-121.00-164.08   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0920612000
_diffrn_orient_matrix_UB_12      -0.0126980000
_diffrn_orient_matrix_UB_13      -0.0667427000
_diffrn_orient_matrix_UB_21      -0.0782665000
_diffrn_orient_matrix_UB_22      0.0194698000
_diffrn_orient_matrix_UB_23      -0.0699907000
_diffrn_orient_matrix_UB_31      0.0249394000
_diffrn_orient_matrix_UB_32      0.1015886000
_diffrn_orient_matrix_UB_33      -0.0406447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                11095
_reflns_number_total             11882
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac6-020 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5756
_refine_diff_density_min         -0.4515
_refine_diff_density_rms         0.0384
_refine_ls_d_res_high            0.7973
_refine_ls_d_res_low             14.7827
_refine_ls_goodness_of_fit_ref   1.0521
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    146
_refine_ls_number_parameters     969
_refine_ls_number_reflns         11882
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.0508
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.9724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0935
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H2 of C2
 At 1.2 times of:
  H4 of C4, H6 of C6, H8 of C8, H5 of C5, H7 of C7, H51 of C51, {H3A,H3B} of
  C3, H54 of C54, {H2A,H2B} of C2, {H4A,H4B} of C4, {H2A,H2B} of C2, {H3A,H3B}
  of C3, {H4A,H4B} of C4, {H4A,H4B} of C4, {H2A,H2B} of C2, {H3A,H3B} of C3,
  {H4A,H4B} of C4, {H2A,H2B} of C2, {H3A,H3B} of C3, H31 of C31, H35 of C35,
  H45 of C45, H41 of C41, H29 of C29, H36 of C36, H43 of C43, H30 of C30, H42
  of C42, H37 of C37, H48 of C48
 At 1.4 times of:
  {H1,H1AA} of C1
2. Restrained distances
 C1_12-C2_12 = C2_12-C3_12 = C3_12-C4_12 = C4_12-C5_12
 C1_13-C2_13 = C2_13-C3_13 = C3_13-C4_13 = C4_13-C5_13
 C1_121-C2_121 = C2_121-C3_121 = C3_121-C4_121 = C4_121-C5_121
 C1_131-C2_131 = C2_131-C3_131 = C3_131-C4_131 = C4_131-C5_131
 1.531 with sigma of 0.002
 C1_12-C3_12 = C3_12-C5_12 = C2_12-C4_12
 C1_13-C3_13 = C3_13-C5_13 = C2_13-C4_13
 C1_121-C3_121 = C3_121-C5_121 = C2_121-C4_121
 C1_131-C3_131 = C3_131-C5_131 = C2_131-C4_131
 2.552 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.008 and sigma for terminal atoms of 0.016 within 2A
: with sigma of 0.006 and sigma for terminal atoms of 0.012
4. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
6.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,
 H1B,H1C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-10-09_20-26-04
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
P1_1 P 0.21416(2) 0.264853(17) 0.299969(17) 0.01546(7) Uani 1.000000 . . .
Al1_1 Al 0.36192(2) 0.27784(2) 0.36711(2) 0.01676(8) Uani 1.000000 . . .
N1_1 N 0.37340(7) 0.38618(6) 0.37416(6) 0.01828(18) Uani 1.000000 . . .
C1_1 C 0.21033(8) 0.28851(7) 0.45852(7) 0.0171(2) Uani 1.000000 . . .
H1_1 H 0.2505(12) 0.2199(9) 0.4757(10) 0.027(3) Uani 1.000000 . . .
H1AA_1 H 0.1620(12) 0.2694(10) 0.5248(10) 0.031(4) Uani 1.000000 . . .
B1_1 B 0.28199(9) 0.37735(8) 0.43793(8) 0.0175(2) Uani 1.000000 . . .
C2_1 C 0.13472(8) 0.30488(7) 0.38473(7) 0.0163(2) Uani 1.000000 . . .
H2_1 H 0.1155(10) 0.3768(9) 0.3519(9) 0.0244(3) Uiso 1.000000 . . .
C3_1 C 0.03253(8) 0.25259(7) 0.43412(7) 0.0174(2) Uani 1.000000 . . .
C4_1 C 0.03095(9) 0.15830(7) 0.46769(8) 0.0209(2) Uani 1.000000 . . .
H4_1 H 0.0999(11) 0.1222(9) 0.4508(9) 0.0250(3) Uiso 1.000000 . . .
C5_1 C -0.05837(9) 0.10946(8) 0.52328(8) 0.0249(2) Uani 1.000000 . . .
H5_1 H -0.0567(11) 0.0365(10) 0.5494(9) 0.0299(3) Uiso 1.000000 . . .
C6_1 C -0.14814(9) 0.15435(8) 0.54543(8) 0.0266(2) Uani 1.000000 . . .
H6_1 H -0.2172(11) 0.1155(9) 0.5877(10) 0.0319(3) Uiso 1.000000 . . .
C7_1 C -0.14807(9) 0.24838(8) 0.51129(8) 0.0251(2) Uani 1.000000 . . .
H7_1 H -0.2194(11) 0.2841(9) 0.5289(10) 0.0301(3) Uiso 1.000000 . . .
C8_1 C -0.05824(8) 0.29699(8) 0.45622(8) 0.0205(2) Uani 1.000000 . . .
H8_1 H -0.0599(10) 0.3702(9) 0.4299(9) 0.0246(3) Uiso 1.000000 . . .
C27_5 C 0.20427(8) 0.34624(7) 0.18089(7) 0.0159(2) Uani 1.000000 . . .
C28_5 C 0.12543(8) 0.41532(7) 0.15043(7) 0.0163(2) Uani 1.000000 . . .
C29_5 C 0.12689(9) 0.47037(7) 0.05681(7) 0.0194(2) Uani 1.000000 . . .
H29_5 H 0.0660(10) 0.5219(9) 0.0372(9) 0.0233(3) Uiso 1.000000 . . .
C30_5 C 0.19718(9) 0.45517(7) -0.00874(7) 0.0211(2) Uani 1.000000 . . .
H30_5 H 0.1937(10) 0.4966(9) -0.0794(9) 0.0253(3) Uiso 1.000000 . . .
C31_5 C 0.26756(9) 0.38178(7) 0.02050(7) 0.0206(2) Uani 1.000000 . . .
H31_5 H 0.3167(10) 0.3634(9) -0.0285(9) 0.0248(3) Uiso 1.000000 . . .
C32_5 C 0.27333(8) 0.32801(7) 0.11283(7) 0.0175(2) Uani 1.000000 . . .
C33_6 C 0.02684(8) 0.43303(7) 0.20493(7) 0.0176(2) Uani 1.000000 . . .
C34_6 C 0.01473(9) 0.51649(7) 0.21156(7) 0.0203(2) Uani 1.000000 . . .
C35_6 C -0.08592(9) 0.54158(8) 0.24308(8) 0.0251(2) Uani 1.000000 . . .
H35_6 H -0.0956(11) 0.6069(9) 0.2463(9) 0.0301(3) Uiso 1.000000 . . .
C36_6 C -0.17357(9) 0.48577(9) 0.26744(8) 0.0268(2) Uani 1.000000 . . .
H36_6 H -0.2522(11) 0.5069(9) 0.2905(10) 0.0322(3) Uiso 1.000000 . . .
C37_6 C -0.16093(9) 0.40272(8) 0.26294(8) 0.0240(2) Uani 1.000000 . . .
H37_6 H -0.2289(11) 0.3593(9) 0.2839(9) 0.0288(3) Uiso 1.000000 . . .
C38_6 C -0.06194(8) 0.37486(7) 0.23215(7) 0.0192(2) Uani 1.000000 . . .
C39_7 C 0.34453(9) 0.24541(7) 0.13248(7) 0.0186(2) Uani 1.000000 . . .
C40_7 C 0.45758(9) 0.25190(8) 0.11608(7) 0.0203(2) Uani 1.000000 . . .
C41_7 C 0.51904(10) 0.17391(8) 0.12661(8) 0.0262(2) Uani 1.000000 . . .
H41_7 H 0.6048(11) 0.1787(9) 0.1144(10) 0.0315(3) Uiso 1.000000 . . .
C42_7 C 0.47158(10) 0.09174(8) 0.15062(9) 0.0288(3) Uani 1.000000 . . .
H42_7 H 0.5219(11) 0.0345(10) 0.1581(10) 0.0346(3) Uiso 1.000000 . . .
C43_7 C 0.36082(10) 0.08618(8) 0.16352(8) 0.0260(2) Uani 1.000000 . . .
H43_7 H 0.3246(11) 0.0208(10) 0.1823(10) 0.0312(3) Uiso 1.000000 . . .
C44_7 C 0.29615(9) 0.16206(7) 0.15409(7) 0.0209(2) Uani 1.000000 . . .
C45_8 C 0.10744(9) 0.58065(8) 0.18557(8) 0.0238(2) Uani 1.000000 . . .
H45_8 H 0.1799(11) 0.5492(9) 0.1661(9) 0.0285(3) Uiso 1.000000 . . .
C46_8 C 0.12667(11) 0.59711(9) 0.26705(9) 0.0300(3) Uani 1.000000 . . .
H46A_8 H 0.1923(13) 0.6424(11) 0.2481(11) 0.0450(4) Uiso 1.000000 . . .
H46B_8 H 0.0558(13) 0.6263(11) 0.2917(11) 0.0450(4) Uiso 1.000000 . . .
H46C_8 H 0.1421(13) 0.5346(11) 0.3240(11) 0.0450(4) Uiso 1.000000 . . .
C47_8 C 0.08930(14) 0.67104(9) 0.10487(10) 0.0392(3) Uani 1.000000 . . .
H47A_8 H 0.1579(15) 0.7173(13) 0.0844(13) 0.0588(5) Uiso 1.000000 . . .
H47B_8 H 0.0794(14) 0.6616(12) 0.0463(13) 0.0588(5) Uiso 1.000000 . . .
H47C_8 H 0.0163(15) 0.7076(13) 0.1218(13) 0.0588(5) Uiso 1.000000 . . .
C48_9 C -0.05291(9) 0.28503(7) 0.22468(8) 0.0203(2) Uani 1.000000 . . .
H48_9 H 0.0241(10) 0.2560(8) 0.2420(9) 0.0243(3) Uiso 1.000000 . . .
C49_9 C -0.13709(10) 0.21609(9) 0.28937(9) 0.0271(3) Uani 1.000000 . . .
H49A_9 H -0.1141(12) 0.1503(11) 0.2914(10) 0.0407(4) Uiso 1.000000 . . .
H49B_9 H -0.1395(12) 0.2075(10) 0.3594(11) 0.0407(4) Uiso 1.000000 . . .
H49C_9 H -0.2150(13) 0.2335(10) 0.2653(10) 0.0407(4) Uiso 1.000000 . . .
C50_9 C -0.05992(9) 0.29896(8) 0.12697(8) 0.0239(2) Uani 1.000000 . . .
H50A_9 H -0.0579(12) 0.2338(10) 0.1235(10) 0.0358(3) Uiso 1.000000 . . .
H50B_9 H -0.1363(12) 0.3332(10) 0.1047(10) 0.0358(3) Uiso 1.000000 . . .
H50C_9 H 0.0037(12) 0.3406(10) 0.0787(10) 0.0358(3) Uiso 1.000000 . . .
C51_10 C 0.51583(9) 0.34106(8) 0.08210(8) 0.0226(2) Uani 1.000000 . . .
H51_10 H 0.4624(11) 0.3863(9) 0.1012(9) 0.0271(3) Uiso 1.000000 . . .
C52_10 C 0.54409(11) 0.38407(10) -0.02194(9) 0.0331(3) Uani 1.000000 . . .
H52A_10 H 0.5900(14) 0.4447(12) -0.0449(12) 0.0497(4) Uiso 1.000000 . . .
H52B_10 H 0.5944(14) 0.3382(12) -0.0432(12) 0.0497(4) Uiso 1.000000 . . .
H52C_10 H 0.4732(14) 0.4001(11) -0.0585(12) 0.0497(4) Uiso 1.000000 . . .
C53_10 C 0.62030(9) 0.33069(9) 0.12323(9) 0.0274(3) Uani 1.000000 . . .
H53A_10 H 0.6494(12) 0.3970(11) 0.1075(10) 0.0410(4) Uiso 1.000000 . . .
H53B_10 H 0.6101(12) 0.2947(10) 0.1969(11) 0.0410(4) Uiso 1.000000 . . .
H53C_10 H 0.6814(13) 0.2950(10) 0.0943(11) 0.0410(4) Uiso 1.000000 . . .
C54_11 C 0.17591(9) 0.15368(8) 0.15904(8) 0.0233(2) Uani 1.000000 . . .
H54_11 H 0.1373(11) 0.2147(9) 0.1612(9) 0.0280(3) Uiso 1.000000 . . .
C55_11 C 0.12799(11) 0.07347(9) 0.24448(9) 0.0316(3) Uani 1.000000 . . .
H55A_11 H 0.0400(14) 0.0738(11) 0.2465(11) 0.0474(4) Uiso 1.000000 . . .
H55B_11 H 0.1603(13) 0.0104(11) 0.2454(11) 0.0474(4) Uiso 1.000000 . . .
H55C_11 H 0.1472(13) 0.0780(11) 0.3048(12) 0.0474(4) Uiso 1.000000 . . .
C56_11 C 0.15112(11) 0.14889(10) 0.07247(10) 0.0329(3) Uani 1.000000 . . .
H56A_11 H 0.0668(14) 0.1436(11) 0.0721(11) 0.0494(4) Uiso 1.000000 . . .
H56B_11 H 0.1778(13) 0.2089(12) 0.0131(12) 0.0494(4) Uiso 1.000000 . . .
H56C_11 H 0.1865(13) 0.0912(11) 0.0650(11) 0.0494(4) Uiso 1.000000 . . .
C1_12 C 0.7123(2) 0.1686(3) 0.7872(3) 0.113(2) Uani 0.696(4) D P 1
H1A_12 H 0.7424(2) 0.1833(3) 0.7239(3) 0.170(3) Uiso 0.696(4) R P 1
H1B_12 H 0.7410(2) 0.2098(3) 0.8073(3) 0.170(3) Uiso 0.696(4) R P 1
H1C_12 H 0.7316(2) 0.1061(3) 0.8261(3) 0.170(3) Uiso 0.696(4) R P 1
C2_12 C 0.5912(2) 0.1787(2) 0.79373(17) 0.0740(10) Uani 0.696(4) D P 1
H2A_12 H 0.5636(2) 0.1380(2) 0.77142(17) 0.0887(13) Uiso 0.696(4) R P 1
H2B_12 H 0.5730(2) 0.2415(2) 0.75268(17) 0.0887(13) Uiso 0.696(4) R P 1
C3_12 C 0.5340(2) 0.1577(3) 0.8886(2) 0.0969(17) Uani 0.696(4) D P 1
H3A_12 H 0.5577(2) 0.0972(3) 0.9310(2) 0.116(2) Uiso 0.696(4) R P 1
H3B_12 H 0.5559(2) 0.2024(3) 0.9084(2) 0.116(2) Uiso 0.696(4) R P 1
C4_12 C 0.4124(2) 0.1591(3) 0.8959(2) 0.0924(16) Uani 0.696(4) D P 1
H4A_12 H 0.3905(2) 0.1147(3) 0.8757(2) 0.1108(19) Uiso 0.696(4) R P 1
H4B_12 H 0.3824(2) 0.1393(3) 0.9607(2) 0.1108(19) Uiso 0.696(4) R P 1
C5_12 C 0.3633(4) 0.2511(3) 0.8404(4) 0.0784(15) Uani 0.696(4) D P 1
H5A_12 H 0.2851(4) 0.2462(3) 0.8488(4) 0.118(2) Uiso 0.696(4) R P 1
H5B_12 H 0.3825(4) 0.2954(3) 0.8609(4) 0.118(2) Uiso 0.696(4) R P 1
H5C_12 H 0.3906(4) 0.2708(3) 0.7758(4) 0.118(2) Uiso 0.696(4) R P 1
C1_13 C 1.0289(5) 0.1754(3) 0.7383(4) 0.0608(16) Uani 0.449(4) D P 1
H1A_13 H 0.9916(5) 0.1760(3) 0.6898(4) 0.091(2) Uiso 0.449(4) R P 1
H1B_13 H 0.9848(5) 0.2069(3) 0.7707(4) 0.091(2) Uiso 0.449(4) R P 1
H1C_13 H 1.0977(5) 0.2060(3) 0.7118(4) 0.091(2) Uiso 0.449(4) R P 1
C2_13 C 1.0484(4) 0.0775(2) 0.8051(3) 0.0538(13) Uani 0.449(4) D P 1
H2A_13 H 0.9787(4) 0.0466(2) 0.8306(3) 0.0645(15) Uiso 0.449(4) R P 1
H2B_13 H 1.0915(4) 0.0458(2) 0.7718(3) 0.0645(15) Uiso 0.449(4) R P 1
C3_13 C 1.1062(3) 0.0707(2) 0.8830(3) 0.0647(14) Uani 0.449(4) D P 1
H3A_13 H 1.1776(3) 0.0985(2) 0.8574(3) 0.0776(17) Uiso 0.449(4) R P 1
H3B_13 H 1.0653(3) 0.1061(2) 0.9135(3) 0.0776(17) Uiso 0.449(4) R P 1
C4_13 C 1.1209(3) -0.0256(2) 0.9540(2) 0.0699(15) Uani 0.449(4) D P 1
H4A_13 H 1.1408(3) -0.0234(2) 1.0092(2) 0.0838(18) Uiso 0.449(4) R P 1
H4B_13 H 1.0517(3) -0.0573(2) 0.9714(2) 0.0838(18) Uiso 0.449(4) R P 1
C5_13 C 1.2058(4) -0.0800(3) 0.9217(4) 0.0627(16) Uani 0.449(4) D P 1
H5A_13 H 1.2111(4) -0.1410(3) 0.9705(4) 0.094(2) Uiso 0.449(4) R P 1
H5B_13 H 1.1858(4) -0.0840(3) 0.8681(4) 0.094(2) Uiso 0.449(4) R P 1
H5C_13 H 1.2751(4) -0.0501(3) 0.9059(4) 0.094(2) Uiso 0.449(4) R P 1
C1_121 C 0.7068(4) 0.1380(7) 0.8420(8) 0.124(5) Uani 0.304(4) D P 2
H1A_121 H 0.7578(4) 0.0961(7) 0.8801(8) 0.186(8) Uiso 0.304(4) R P 2
H1B_121 H 0.7057(4) 0.1269(7) 0.7880(8) 0.186(8) Uiso 0.304(4) R P 2
H1C_121 H 0.7286(4) 0.2004(7) 0.8231(8) 0.186(8) Uiso 0.304(4) R P 2
C2_121 C 0.5947(5) 0.1233(5) 0.8964(6) 0.123(5) Uani 0.304(4) D P 2
H2A_121 H 0.5737(5) 0.0598(5) 0.9164(6) 0.148(6) Uiso 0.304(4) R P 2
H2B_121 H 0.5966(5) 0.1333(5) 0.9515(6) 0.148(6) Uiso 0.304(4) R P 2
C3_121 C 0.5107(6) 0.1864(8) 0.8411(4) 0.144(7) Uani 0.304(4) D P 2
H3A_121 H 0.5446(6) 0.2449(8) 0.7991(4) 0.172(8) Uiso 0.304(4) R P 2
H3B_121 H 0.4856(6) 0.1597(8) 0.8036(4) 0.172(8) Uiso 0.304(4) R P 2
C4_121 C 0.4138(4) 0.2043(5) 0.8997(4) 0.0474(17) Uani 0.304(4) D P 2
H4A_121 H 0.3809(4) 0.1459(5) 0.9432(4) 0.057(2) Uiso 0.304(4) R P 2
H4B_121 H 0.4380(4) 0.2335(5) 0.9353(4) 0.057(2) Uiso 0.304(4) R P 2
C5_121 C 0.3294(6) 0.2651(8) 0.8421(5) 0.061(3) Uani 0.304(4) D P 2
H5A_121 H 0.2689(6) 0.2748(8) 0.8821(5) 0.091(4) Uiso 0.304(4) R P 2
H5B_121 H 0.3612(6) 0.3235(8) 0.7998(5) 0.091(4) Uiso 0.304(4) R P 2
H5C_121 H 0.3040(6) 0.2360(8) 0.8076(5) 0.091(4) Uiso 0.304(4) R P 2
C1_131 C 0.9905(5) 0.1730(3) 0.7178(4) 0.0833(19) Uani 0.551(4) D P 2
H1A_131 H 0.9744(5) 0.2379(3) 0.6943(4) 0.125(3) Uiso 0.551(4) R P 2
H1B_131 H 1.0295(5) 0.1593(3) 0.6687(4) 0.125(3) Uiso 0.551(4) R P 2
H1C_131 H 0.9235(5) 0.1391(3) 0.7409(4) 0.125(3) Uiso 0.551(4) R P 2
C2_131 C 1.0591(3) 0.14565(19) 0.7947(2) 0.0663(12) Uani 0.551(4) D P 2
H2A_131 H 1.1259(3) 0.18105(19) 0.7712(2) 0.0796(15) Uiso 0.551(4) R P 2
H2B_131 H 1.0199(3) 0.16088(19) 0.8434(2) 0.0796(15) Uiso 0.551(4) R P 2
C3_131 C 1.0879(3) 0.04476(19) 0.8353(2) 0.0516(11) Uani 0.551(4) D P 2
H3A_131 H 1.0213(3) 0.00971(19) 0.8636(2) 0.0619(13) Uiso 0.551(4) R P 2
H3B_131 H 1.1208(3) 0.02858(19) 0.7854(2) 0.0619(13) Uiso 0.551(4) R P 2
C4_131 C 1.1642(3) 0.0173(3) 0.9060(3) 0.0797(15) Uani 0.551(4) D P 2
H4A_131 H 1.2314(3) 0.0514(3) 0.8769(3) 0.0956(17) Uiso 0.551(4) R P 2
H4B_131 H 1.1321(3) 0.0358(3) 0.9545(3) 0.0956(17) Uiso 0.551(4) R P 2
C5_131 C 1.1922(6) -0.0828(3) 0.9502(5) 0.195(6) Uani 0.551(4) D P 2
H5A_131 H 1.2417(6) -0.0937(3) 0.9946(5) 0.292(8) Uiso 0.551(4) R P 2
H5B_131 H 1.1268(6) -0.1175(3) 0.9811(5) 0.292(8) Uiso 0.551(4) R P 2
H5C_131 H 1.2263(6) -0.1019(3) 0.9034(5) 0.292(8) Uiso 0.551(4) R P 2
C9_2 C 0.23866(9) 0.42775(7) 0.50289(8) 0.0201(2) Uani 1.000000 . . .
C10_2 C 0.26792(10) 0.52678(8) 0.47420(8) 0.0256(2) Uani 1.000000 . . .
H10A_2 H 0.2303(12) 0.5726(10) 0.4168(10) 0.0385(4) Uiso 1.000000 . . .
H10B_2 H 0.2425(12) 0.5470(10) 0.5296(10) 0.0385(4) Uiso 1.000000 . . .
H10C_2 H 0.3522(12) 0.5410(10) 0.4559(10) 0.0385(4) Uiso 1.000000 . . .
C11_2 C 0.28756(10) 0.36834(8) 0.59149(8) 0.0248(2) Uani 1.000000 . . .
H11A_2 H 0.2678(12) 0.2961(10) 0.6194(10) 0.0372(4) Uiso 1.000000 . . .
H11B_2 H 0.3730(12) 0.3724(10) 0.5821(10) 0.0372(4) Uiso 1.000000 . . .
H11C_2 H 0.2569(12) 0.3909(10) 0.6434(10) 0.0372(4) Uiso 1.000000 . . .
C12_2 C 0.11573(9) 0.42442(9) 0.52701(9) 0.0261(2) Uani 1.000000 . . .
H12A_2 H 0.0840(12) 0.3546(11) 0.5618(10) 0.0391(4) Uiso 1.000000 . . .
H12B_2 H 0.0913(12) 0.4576(10) 0.5724(10) 0.0391(4) Uiso 1.000000 . . .
H12C_2 H 0.0753(12) 0.4598(10) 0.4668(11) 0.0391(4) Uiso 1.000000 . . .
C13_3 C 0.45476(9) 0.45686(8) 0.32405(8) 0.0210(2) Uani 1.000000 . . .
C14_3 C 0.40158(10) 0.54653(8) 0.26678(8) 0.0271(2) Uani 1.000000 . . .
H14A_3 H 0.4619(12) 0.5964(10) 0.2244(10) 0.0406(4) Uiso 1.000000 . . .
H14B_3 H 0.3510(12) 0.5377(10) 0.2228(11) 0.0406(4) Uiso 1.000000 . . .
H14C_3 H 0.3540(12) 0.5744(10) 0.3096(11) 0.0406(4) Uiso 1.000000 . . .
C15_3 C 0.52474(10) 0.46902(9) 0.38679(9) 0.0274(3) Uani 1.000000 . . .
H15A_3 H 0.5703(12) 0.5294(10) 0.3509(10) 0.0410(4) Uiso 1.000000 . . .
H15B_3 H 0.4802(12) 0.4748(10) 0.4452(11) 0.0410(4) Uiso 1.000000 . . .
H15C_3 H 0.5801(13) 0.4118(11) 0.4123(11) 0.0410(4) Uiso 1.000000 . . .
C16_3 C 0.52748(10) 0.42619(9) 0.25911(9) 0.0267(2) Uani 1.000000 . . .
H16A_3 H 0.5886(12) 0.4743(10) 0.2186(10) 0.0401(4) Uiso 1.000000 . . .
H16B_3 H 0.5673(12) 0.3608(11) 0.2977(11) 0.0401(4) Uiso 1.000000 . . .
H16C_3 H 0.4805(12) 0.4195(10) 0.2124(10) 0.0401(4) Uiso 1.000000 . . .
C17_4 C 0.45422(9) 0.16653(7) 0.43047(8) 0.0219(2) Uani 1.000000 . . .
C18_4 C 0.37219(9) 0.09581(7) 0.45643(8) 0.0216(2) Uani 1.000000 . . .
C19_4 C 0.32664(9) 0.07403(7) 0.54443(8) 0.0217(2) Uani 1.000000 . . .
C20_4 C 0.38182(9) 0.12214(8) 0.58192(8) 0.0227(2) Uani 1.000000 . . .
C21_4 C 0.46024(9) 0.17418(8) 0.51689(8) 0.0233(2) Uani 1.000000 . . .
C22_4 C 0.55901(10) 0.15642(9) 0.37577(10) 0.0332(3) Uani 1.000000 . . .
H22A_4 H 0.5981(13) 0.0944(12) 0.4133(11) 0.0498(4) Uiso 1.000000 . . .
H22B_4 H 0.5456(13) 0.1556(11) 0.3120(12) 0.0498(4) Uiso 1.000000 . . .
H22C_4 H 0.6125(14) 0.2121(12) 0.3573(12) 0.0498(4) Uiso 1.000000 . . .
C23_4 C 0.35332(12) 0.05284(9) 0.39604(9) 0.0304(3) Uani 1.000000 . . .
H23A_4 H 0.2805(13) 0.0158(11) 0.4190(11) 0.0457(4) Uiso 1.000000 . . .
H23B_4 H 0.3506(13) 0.1015(11) 0.3268(12) 0.0457(4) Uiso 1.000000 . . .
H23C_4 H 0.4173(13) 0.0061(11) 0.3951(11) 0.0457(4) Uiso 1.000000 . . .
C24_4 C 0.23534(10) 0.01183(8) 0.59776(9) 0.0291(3) Uani 1.000000 . . .
H24A_4 H 0.2580(13) -0.0392(11) 0.6623(11) 0.0436(4) Uiso 1.000000 . . .
H24B_4 H 0.1647(13) 0.0496(11) 0.6113(11) 0.0436(4) Uiso 1.000000 . . .
H24C_4 H 0.2101(13) -0.0248(11) 0.5613(11) 0.0436(4) Uiso 1.000000 . . .
C25_4 C 0.35573(12) 0.11177(10) 0.67801(9) 0.0339(3) Uani 1.000000 . . .
H25A_4 H 0.4084(14) 0.1537(12) 0.6913(12) 0.0509(4) Uiso 1.000000 . . .
H25B_4 H 0.2700(14) 0.1329(12) 0.6914(12) 0.0509(4) Uiso 1.000000 . . .
H25C_4 H 0.3642(13) 0.0420(12) 0.7245(12) 0.0509(4) Uiso 1.000000 . . .
C26_4 C 0.54296(11) 0.22622(10) 0.53055(10) 0.0356(3) Uani 1.000000 . . .
H26A_4 H 0.5113(14) 0.2820(12) 0.5467(12) 0.0534(5) Uiso 1.000000 . . .
H26B_4 H 0.5898(14) 0.1871(12) 0.5799(12) 0.0534(5) Uiso 1.000000 . . .
H26C_4 H 0.5982(14) 0.2572(12) 0.4743(12) 0.0534(5) Uiso 1.000000 . . .


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
P1_1 Al1_1 2.3695(4) . ?
P1_1 C2_1 1.9075(11) . ?
P1_1 C27_5 1.8483(11) . ?
Al1_1 N1_1 1.8445(9) . ?
Al1_1 C1_1 2.2940(11) . ?
Al1_1 H1_1 2.013(15) . ?
Al1_1 B1_1 2.4607(12) . ?
Al1_1 C17_4 2.0431(11) . ?
N1_1 B1_1 1.4080(15) . ?
N1_1 C13_3 1.4764(13) . ?
C1_1 H1_1 1.133(14) . ?
C1_1 H1AA_1 1.091(15) . ?
C1_1 B1_1 1.6533(15) . ?
C1_1 C2_1 1.5736(14) . ?
B1_1 C9_2 1.6221(16) . ?
C2_1 H2_1 1.089(13) . ?
C2_1 C3_1 1.5208(14) . ?
C3_1 C4_1 1.3991(15) . ?
C3_1 C8_1 1.3969(15) . ?
C4_1 H4_1 1.084(13) . ?
C4_1 C5_1 1.3947(15) . ?
C5_1 H5_1 1.081(14) . ?
C5_1 C6_1 1.3925(17) . ?
C6_1 H6_1 1.082(14) . ?
C6_1 C7_1 1.3939(17) . ?
C7_1 H7_1 1.106(14) . ?
C7_1 C8_1 1.3958(15) . ?
C8_1 H8_1 1.085(13) . ?
C27_5 C28_5 1.4189(14) . ?
C27_5 C32_5 1.4330(14) . ?
C28_5 C29_5 1.4054(15) . ?
C28_5 C33_6 1.5067(14) . ?
C29_5 H29_5 1.072(13) . ?
C29_5 C30_5 1.3850(15) . ?
C30_5 H30_5 1.068(13) . ?
C30_5 C31_5 1.3910(15) . ?
C31_5 H31_5 1.073(13) . ?
C31_5 C32_5 1.3969(15) . ?
C32_5 C39_7 1.5067(14) . ?
C33_6 C34_6 1.4122(15) . ?
C33_6 C38_6 1.4175(15) . ?
C34_6 C35_6 1.3999(15) . ?
C34_6 C45_8 1.5190(15) . ?
C35_6 H35_6 1.091(14) . ?
C35_6 C36_6 1.3879(17) . ?
C36_6 H36_6 1.095(14) . ?
C36_6 C37_6 1.3895(17) . ?
C37_6 H37_6 1.075(14) . ?
C37_6 C38_6 1.3964(15) . ?
C38_6 C48_9 1.5224(15) . ?
C39_7 C40_7 1.4162(15) . ?
C39_7 C44_7 1.4167(15) . ?
C40_7 C41_7 1.4016(16) . ?
C40_7 C51_10 1.5241(15) . ?
C41_7 H41_7 1.075(14) . ?
C41_7 C42_7 1.3857(18) . ?
C42_7 H42_7 1.065(14) . ?
C42_7 C43_7 1.3869(17) . ?
C43_7 H43_7 1.095(14) . ?
C43_7 C44_7 1.3980(16) . ?
C44_7 C54_11 1.5219(15) . ?
C45_8 H45_8 1.089(14) . ?
C45_8 C46_8 1.5279(16) . ?
C45_8 C47_8 1.5330(17) . ?
C46_8 H46A_8 1.073(16) . ?
C46_8 H46B_8 1.090(16) . ?
C46_8 H46C_8 1.077(16) . ?
C47_8 H47A_8 1.109(19) . ?
C47_8 H47B_8 1.063(19) . ?
C47_8 H47C_8 1.126(19) . ?
C48_9 H48_9 1.072(13) . ?
C48_9 C49_9 1.5310(15) . ?
C48_9 C50_9 1.5343(15) . ?
C49_9 H49A_9 1.082(16) . ?
C49_9 H49B_9 1.093(16) . ?
C49_9 H49C_9 1.088(16) . ?
C50_9 H50A_9 1.090(15) . ?
C50_9 H50B_9 1.107(15) . ?
C50_9 H50C_9 1.079(15) . ?
C51_10 H51_10 1.078(13) . ?
C51_10 C52_10 1.5358(17) . ?
C51_10 C53_10 1.5356(16) . ?
C52_10 H52A_10 1.079(17) . ?
C52_10 H52B_10 1.085(17) . ?
C52_10 H52C_10 1.104(17) . ?
C53_10 H53A_10 1.083(16) . ?
C53_10 H53B_10 1.085(16) . ?
C53_10 H53C_10 1.105(16) . ?
C54_11 H54_11 1.090(13) . ?
C54_11 C55_11 1.5294(17) . ?
C54_11 C56_11 1.5340(17) . ?
C55_11 H55A_11 1.106(17) . ?
C55_11 H55B_11 1.077(17) . ?
C55_11 H55C_11 1.087(17) . ?
C56_11 H56A_11 1.076(17) . ?
C56_11 H56B_11 1.075(17) . ?
C56_11 H56C_11 1.062(17) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C1_12 C2_12 1.5186(19) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C2_12 C3_12 1.5175(18) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C3_12 C4_12 1.5222(18) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C4_12 C5_12 1.5267(19) . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C1_13 C2_13 1.5296(19) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C2_13 C3_13 1.5239(19) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C3_13 C4_13 1.5230(18) . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 0.9900 . ?
C4_13 C5_13 1.5221(19) . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
C1_121 H1A_121 0.9800 . ?
C1_121 H1B_121 0.9800 . ?
C1_121 H1C_121 0.9800 . ?
C1_121 C2_121 1.533(2) . ?
C2_121 H2A_121 0.9900 . ?
C2_121 H2B_121 0.9900 . ?
C2_121 C3_121 1.527(2) . ?
C3_121 H3A_121 0.9900 . ?
C3_121 H3B_121 0.9900 . ?
C3_121 C4_121 1.530(2) . ?
C4_121 H4A_121 0.9900 . ?
C4_121 H4B_121 0.9900 . ?
C4_121 C5_121 1.5338(19) . ?
C5_121 H5A_121 0.9800 . ?
C5_121 H5B_121 0.9800 . ?
C5_121 H5C_121 0.9800 . ?
C1_131 H1A_131 0.9800 . ?
C1_131 H1B_131 0.9800 . ?
C1_131 H1C_131 0.9800 . ?
C1_131 C2_131 1.5253(19) . ?
C2_131 H2A_131 0.9900 . ?
C2_131 H2B_131 0.9900 . ?
C2_131 C3_131 1.5300(18) . ?
C3_131 H3A_131 0.9900 . ?
C3_131 H3B_131 0.9900 . ?
C3_131 C4_131 1.5158(18) . ?
C4_131 H4A_131 0.9900 . ?
C4_131 H4B_131 0.9900 . ?
C4_131 C5_131 1.5189(19) . ?
C5_131 H5A_131 0.9800 . ?
C5_131 H5B_131 0.9800 . ?
C5_131 H5C_131 0.9800 . ?
C9_2 C10_2 1.5393(15) . ?
C9_2 C11_2 1.5498(15) . ?
C9_2 C12_2 1.5428(15) . ?
C10_2 H10A_2 1.071(15) . ?
C10_2 H10B_2 1.093(15) . ?
C10_2 H10C_2 1.076(15) . ?
C11_2 H11A_2 1.102(15) . ?
C11_2 H11B_2 1.069(15) . ?
C11_2 H11C_2 1.078(15) . ?
C12_2 H12A_2 1.110(16) . ?
C12_2 H12B_2 1.096(15) . ?
C12_2 H12C_2 1.089(16) . ?
C13_3 C14_3 1.5308(16) . ?
C13_3 C15_3 1.5343(15) . ?
C13_3 C16_3 1.5264(16) . ?
C14_3 H14A_3 1.085(15) . ?
C14_3 H14B_3 1.091(16) . ?
C14_3 H14C_3 1.082(16) . ?
C15_3 H15A_3 1.066(15) . ?
C15_3 H15B_3 1.074(16) . ?
C15_3 H15C_3 1.093(16) . ?
C16_3 H16A_3 1.071(15) . ?
C16_3 H16B_3 1.109(16) . ?
C16_3 H16C_3 1.082(16) . ?
C17_4 C18_4 1.4900(15) . ?
C17_4 C21_4 1.4892(16) . ?
C17_4 C22_4 1.5246(16) . ?
C18_4 C19_4 1.3719(16) . ?
C18_4 C23_4 1.4930(16) . ?
C19_4 C20_4 1.4533(16) . ?
C19_4 C24_4 1.4972(16) . ?
C20_4 C21_4 1.3692(16) . ?
C20_4 C25_4 1.4985(17) . ?
C21_4 C26_4 1.4953(17) . ?
C22_4 H22A_4 1.064(17) . ?
C22_4 H22B_4 1.090(18) . ?
C22_4 H22C_4 1.084(17) . ?
C23_4 H23A_4 1.067(16) . ?
C23_4 H23B_4 1.075(17) . ?
C23_4 H23C_4 1.074(17) . ?
C24_4 H24A_4 1.092(16) . ?
C24_4 H24B_4 1.096(16) . ?
C24_4 H24C_4 1.102(17) . ?
C25_4 H25A_4 1.096(18) . ?
C25_4 H25B_4 1.130(18) . ?
C25_4 H25C_4 1.075(17) . ?
C26_4 H26A_4 1.088(18) . ?
C26_4 H26B_4 1.027(18) . ?
C26_4 H26C_4 1.026(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 P1_1 Al1_1 83.20(3) . . ?
C27_5 P1_1 Al1_1 117.58(3) . . ?
C27_5 P1_1 C2_1 111.83(5) . . ?
N1_1 Al1_1 P1_1 116.26(3) . . ?
C1_1 Al1_1 P1_1 73.25(3) . . ?
C1_1 Al1_1 N1_1 74.86(4) . . ?
H1_1 Al1_1 P1_1 77.4(4) . . ?
H1_1 Al1_1 N1_1 98.6(4) . . ?
H1_1 Al1_1 C1_1 29.6(4) . . ?
B1_1 Al1_1 P1_1 99.79(3) . . ?
B1_1 Al1_1 N1_1 34.57(4) . . ?
B1_1 Al1_1 C1_1 40.50(4) . . ?
B1_1 Al1_1 H1_1 64.8(4) . . ?
C17_4 Al1_1 P1_1 119.83(4) . . ?
C17_4 Al1_1 N1_1 123.21(5) . . ?
C17_4 Al1_1 C1_1 113.21(4) . . ?
C17_4 Al1_1 H1_1 85.5(4) . . ?
C17_4 Al1_1 B1_1 123.77(4) . . ?
B1_1 N1_1 Al1_1 97.42(7) . . ?
C13_3 N1_1 Al1_1 128.29(7) . . ?
C13_3 N1_1 B1_1 134.28(9) . . ?
H1_1 C1_1 Al1_1 61.3(7) . . ?
H1AA_1 C1_1 Al1_1 152.2(8) . . ?
H1AA_1 C1_1 H1_1 95.5(10) . . ?
B1_1 C1_1 Al1_1 75.18(6) . . ?
B1_1 C1_1 H1_1 120.1(7) . . ?
B1_1 C1_1 H1AA_1 108.0(7) . . ?
C2_1 C1_1 Al1_1 93.53(6) . . ?
C2_1 C1_1 H1_1 108.0(7) . . ?
C2_1 C1_1 H1AA_1 109.2(7) . . ?
C2_1 C1_1 B1_1 114.12(8) . . ?
C1_1 H1_1 Al1_1 89.1(8) . . ?
N1_1 B1_1 Al1_1 48.01(5) . . ?
C1_1 B1_1 Al1_1 64.32(6) . . ?
C1_1 B1_1 N1_1 111.93(9) . . ?
C9_2 B1_1 Al1_1 168.39(8) . . ?
C9_2 B1_1 N1_1 134.38(10) . . ?
C9_2 B1_1 C1_1 113.29(9) . . ?
C1_1 C2_1 P1_1 105.75(7) . . ?
H2_1 C2_1 P1_1 111.1(7) . . ?
H2_1 C2_1 C1_1 109.0(7) . . ?
C3_1 C2_1 P1_1 114.18(7) . . ?
C3_1 C2_1 C1_1 107.36(8) . . ?
C3_1 C2_1 H2_1 109.3(7) . . ?
C4_1 C3_1 C2_1 121.00(9) . . ?
C8_1 C3_1 C2_1 120.09(9) . . ?
C8_1 C3_1 C4_1 118.48(10) . . ?
H4_1 C4_1 C3_1 120.0(7) . . ?
C5_1 C4_1 C3_1 120.88(10) . . ?
C5_1 C4_1 H4_1 119.1(7) . . ?
H5_1 C5_1 C4_1 119.3(7) . . ?
C6_1 C5_1 C4_1 120.17(11) . . ?
C6_1 C5_1 H5_1 120.5(7) . . ?
H6_1 C6_1 C5_1 119.2(7) . . ?
C7_1 C6_1 C5_1 119.45(11) . . ?
C7_1 C6_1 H6_1 121.4(7) . . ?
H7_1 C7_1 C6_1 119.5(7) . . ?
C8_1 C7_1 C6_1 120.22(11) . . ?
C8_1 C7_1 H7_1 120.3(7) . . ?
C7_1 C8_1 C3_1 120.79(10) . . ?
H8_1 C8_1 C3_1 120.1(7) . . ?
H8_1 C8_1 C7_1 119.1(7) . . ?
C28_5 C27_5 P1_1 126.51(8) . . ?
C32_5 C27_5 P1_1 115.54(7) . . ?
C32_5 C27_5 C28_5 117.21(9) . . ?
C29_5 C28_5 C27_5 119.72(10) . . ?
C33_6 C28_5 C27_5 128.33(9) . . ?
C33_6 C28_5 C29_5 111.50(9) . . ?
H29_5 C29_5 C28_5 117.0(7) . . ?
C30_5 C29_5 C28_5 122.46(10) . . ?
C30_5 C29_5 H29_5 120.4(7) . . ?
H30_5 C30_5 C29_5 120.4(7) . . ?
C31_5 C30_5 C29_5 117.87(10) . . ?
C31_5 C30_5 H30_5 121.6(7) . . ?
H31_5 C31_5 C30_5 119.8(7) . . ?
C32_5 C31_5 C30_5 121.86(10) . . ?
C32_5 C31_5 H31_5 118.3(7) . . ?
C31_5 C32_5 C27_5 120.33(10) . . ?
C39_7 C32_5 C27_5 124.39(9) . . ?
C39_7 C32_5 C31_5 114.76(9) . . ?
C34_6 C33_6 C28_5 119.61(9) . . ?
C38_6 C33_6 C28_5 119.16(9) . . ?
C38_6 C33_6 C34_6 119.86(10) . . ?
C35_6 C34_6 C33_6 119.30(10) . . ?
C45_8 C34_6 C33_6 122.29(10) . . ?
C45_8 C34_6 C35_6 118.41(10) . . ?
H35_6 C35_6 C34_6 119.2(7) . . ?
C36_6 C35_6 C34_6 120.89(11) . . ?
C36_6 C35_6 H35_6 119.9(7) . . ?
H36_6 C36_6 C35_6 120.1(7) . . ?
C37_6 C36_6 C35_6 119.72(11) . . ?
C37_6 C36_6 H36_6 120.2(7) . . ?
H37_6 C37_6 C36_6 119.0(7) . . ?
C38_6 C37_6 C36_6 121.30(11) . . ?
C38_6 C37_6 H37_6 119.7(7) . . ?
C37_6 C38_6 C33_6 118.90(10) . . ?
C48_9 C38_6 C33_6 121.59(9) . . ?
C48_9 C38_6 C37_6 119.46(10) . . ?
C40_7 C39_7 C32_5 121.63(9) . . ?
C44_7 C39_7 C32_5 118.05(9) . . ?
C44_7 C39_7 C40_7 119.56(10) . . ?
C41_7 C40_7 C39_7 118.81(10) . . ?
C51_10 C40_7 C39_7 122.99(10) . . ?
C51_10 C40_7 C41_7 118.11(10) . . ?
H41_7 C41_7 C40_7 118.9(7) . . ?
C42_7 C41_7 C40_7 121.48(11) . . ?
C42_7 C41_7 H41_7 119.6(7) . . ?
H42_7 C42_7 C41_7 118.5(8) . . ?
C43_7 C42_7 C41_7 119.65(11) . . ?
C43_7 C42_7 H42_7 121.9(8) . . ?
H43_7 C43_7 C42_7 118.8(7) . . ?
C44_7 C43_7 C42_7 120.95(11) . . ?
C44_7 C43_7 H43_7 120.3(7) . . ?
C43_7 C44_7 C39_7 119.46(10) . . ?
C54_11 C44_7 C39_7 122.22(10) . . ?
C54_11 C44_7 C43_7 118.08(10) . . ?
H45_8 C45_8 C34_6 108.7(7) . . ?
C46_8 C45_8 C34_6 110.51(10) . . ?
C46_8 C45_8 H45_8 107.3(7) . . ?
C47_8 C45_8 C34_6 112.14(10) . . ?
C47_8 C45_8 H45_8 108.1(7) . . ?
C47_8 C45_8 C46_8 109.97(10) . . ?
H46A_8 C46_8 C45_8 110.0(9) . . ?
H46B_8 C46_8 C45_8 111.2(9) . . ?
H46B_8 C46_8 H46A_8 108.7(12) . . ?
H46C_8 C46_8 C45_8 111.3(9) . . ?
H46C_8 C46_8 H46A_8 110.3(12) . . ?
H46C_8 C46_8 H46B_8 105.3(12) . . ?
H47A_8 C47_8 C45_8 112.3(10) . . ?
H47B_8 C47_8 C45_8 111.4(10) . . ?
H47B_8 C47_8 H47A_8 106.2(14) . . ?
H47C_8 C47_8 C45_8 111.2(10) . . ?
H47C_8 C47_8 H47A_8 107.0(13) . . ?
H47C_8 C47_8 H47B_8 108.4(14) . . ?
H48_9 C48_9 C38_6 107.7(7) . . ?
C49_9 C48_9 C38_6 113.86(10) . . ?
C49_9 C48_9 H48_9 107.2(7) . . ?
C50_9 C48_9 C38_6 111.05(9) . . ?
C50_9 C48_9 H48_9 108.1(7) . . ?
C50_9 C48_9 C49_9 108.69(9) . . ?
H49A_9 C49_9 C48_9 108.9(8) . . ?
H49B_9 C49_9 C48_9 111.6(8) . . ?
H49B_9 C49_9 H49A_9 105.0(11) . . ?
H49C_9 C49_9 C48_9 110.9(8) . . ?
H49C_9 C49_9 H49A_9 107.6(11) . . ?
H49C_9 C49_9 H49B_9 112.6(11) . . ?
H50A_9 C50_9 C48_9 110.2(8) . . ?
H50B_9 C50_9 C48_9 110.4(8) . . ?
H50B_9 C50_9 H50A_9 107.5(11) . . ?
H50C_9 C50_9 C48_9 112.5(8) . . ?
H50C_9 C50_9 H50A_9 109.2(11) . . ?
H50C_9 C50_9 H50B_9 106.9(11) . . ?
H51_10 C51_10 C40_7 107.3(7) . . ?
C52_10 C51_10 C40_7 111.63(10) . . ?
C52_10 C51_10 H51_10 108.6(7) . . ?
C53_10 C51_10 C40_7 112.90(10) . . ?
C53_10 C51_10 H51_10 108.9(7) . . ?
C53_10 C51_10 C52_10 107.42(10) . . ?
H52A_10 C52_10 C51_10 111.0(9) . . ?
H52B_10 C52_10 C51_10 110.1(9) . . ?
H52B_10 C52_10 H52A_10 106.1(13) . . ?
H52C_10 C52_10 C51_10 113.3(9) . . ?
H52C_10 C52_10 H52A_10 109.0(13) . . ?
H52C_10 C52_10 H52B_10 106.9(13) . . ?
H53A_10 C53_10 C51_10 109.3(8) . . ?
H53B_10 C53_10 C51_10 113.1(8) . . ?
H53B_10 C53_10 H53A_10 106.0(11) . . ?
H53C_10 C53_10 C51_10 109.9(8) . . ?
H53C_10 C53_10 H53A_10 109.2(11) . . ?
H53C_10 C53_10 H53B_10 109.1(11) . . ?
H54_11 C54_11 C44_7 108.1(7) . . ?
C55_11 C54_11 C44_7 113.17(10) . . ?
C55_11 C54_11 H54_11 107.0(7) . . ?
C56_11 C54_11 C44_7 109.56(10) . . ?
C56_11 C54_11 H54_11 107.6(7) . . ?
C56_11 C54_11 C55_11 111.13(10) . . ?
H55A_11 C55_11 C54_11 109.7(9) . . ?
H55B_11 C55_11 C54_11 111.0(9) . . ?
H55B_11 C55_11 H55A_11 109.0(12) . . ?
H55C_11 C55_11 C54_11 109.8(9) . . ?
H55C_11 C55_11 H55A_11 109.5(12) . . ?
H55C_11 C55_11 H55B_11 107.8(12) . . ?
H56A_11 C56_11 C54_11 112.7(9) . . ?
H56B_11 C56_11 C54_11 110.7(9) . . ?
H56B_11 C56_11 H56A_11 106.6(13) . . ?
H56C_11 C56_11 C54_11 112.4(9) . . ?
H56C_11 C56_11 H56A_11 104.9(12) . . ?
H56C_11 C56_11 H56B_11 109.2(13) . . ?
H1B_12 C1_12 H1A_12 109.5 . . ?
H1C_12 C1_12 H1A_12 109.5 . . ?
H1C_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1C_12 109.5 . . ?
H2A_12 C2_12 C1_12 108.5(2) . . ?
H2B_12 C2_12 C1_12 108.5(2) . . ?
H2B_12 C2_12 H2A_12 107.5 . . ?
C3_12 C2_12 C1_12 115.0(2) . . ?
C3_12 C2_12 H2A_12 108.5(2) . . ?
C3_12 C2_12 H2B_12 108.5(2) . . ?
H3A_12 C3_12 C2_12 108.7(2) . . ?
H3B_12 C3_12 C2_12 108.7(2) . . ?
H3B_12 C3_12 H3A_12 107.6 . . ?
C4_12 C3_12 C2_12 114.4(2) . . ?
C4_12 C3_12 H3A_12 108.66(19) . . ?
C4_12 C3_12 H3B_12 108.7(2) . . ?
H4A_12 C4_12 C3_12 108.6(2) . . ?
H4B_12 C4_12 C3_12 108.60(15) . . ?
H4B_12 C4_12 H4A_12 107.6 . . ?
C5_12 C4_12 C3_12 114.6(2) . . ?
C5_12 C4_12 H4A_12 108.6(2) . . ?
C5_12 C4_12 H4B_12 108.6(2) . . ?
H5A_12 C5_12 C4_12 109.5 . . ?
H5B_12 C5_12 C4_12 109.5 . . ?
H5B_12 C5_12 H5A_12 109.5 . . ?
H5C_12 C5_12 C4_12 109.5 . . ?
H5C_12 C5_12 H5A_12 109.5 . . ?
H5C_12 C5_12 H5B_12 109.5 . . ?
H1B_13 C1_13 H1A_13 109.5 . . ?
H1C_13 C1_13 H1A_13 109.5 . . ?
H1C_13 C1_13 H1B_13 109.5 . . ?
C2_13 C1_13 H1A_13 109.5 . . ?
C2_13 C1_13 H1B_13 109.5 . . ?
C2_13 C1_13 H1C_13 109.5 . . ?
H2A_13 C2_13 C1_13 109.0(3) . . ?
H2B_13 C2_13 C1_13 109.0(3) . . ?
H2B_13 C2_13 H2A_13 107.8 . . ?
C3_13 C2_13 C1_13 112.8(2) . . ?
C3_13 C2_13 H2A_13 109.0(2) . . ?
C3_13 C2_13 H2B_13 109.0(2) . . ?
H3A_13 C3_13 C2_13 108.7(2) . . ?
H3B_13 C3_13 C2_13 108.7(2) . . ?
H3B_13 C3_13 H3A_13 107.6 . . ?
C4_13 C3_13 C2_13 114.2(2) . . ?
C4_13 C3_13 H3A_13 108.7(2) . . ?
C4_13 C3_13 H3B_13 108.70(19) . . ?
H4A_13 C4_13 C3_13 108.82(17) . . ?
H4B_13 C4_13 C3_13 108.8(2) . . ?
H4B_13 C4_13 H4A_13 107.7 . . ?
C5_13 C4_13 C3_13 113.7(2) . . ?
C5_13 C4_13 H4A_13 108.8(2) . . ?
C5_13 C4_13 H4B_13 108.8(3) . . ?
H5A_13 C5_13 C4_13 109.5 . . ?
H5B_13 C5_13 C4_13 109.5 . . ?
H5B_13 C5_13 H5A_13 109.5 . . ?
H5C_13 C5_13 C4_13 109.5 . . ?
H5C_13 C5_13 H5A_13 109.5 . . ?
H5C_13 C5_13 H5B_13 109.5 . . ?
H1B_121 C1_121 H1A_121 109.5 . . ?
H1C_121 C1_121 H1A_121 109.5 . . ?
H1C_121 C1_121 H1B_121 109.5 . . ?
C2_121 C1_121 H1A_121 109.5 . . ?
C2_121 C1_121 H1B_121 109.5 . . ?
C2_121 C1_121 H1C_121 109.5 . . ?
H2A_121 C2_121 C1_121 109.1(5) . . ?
H2B_121 C2_121 C1_121 109.1(5) . . ?
H2B_121 C2_121 H2A_121 107.8 . . ?
C3_121 C2_121 C1_121 112.4(2) . . ?
C3_121 C2_121 H2A_121 109.1(6) . . ?
C3_121 C2_121 H2B_121 109.1(4) . . ?
H3A_121 C3_121 C2_121 108.8(5) . . ?
H3B_121 C3_121 C2_121 108.8(5) . . ?
H3B_121 C3_121 H3A_121 107.7 . . ?
C4_121 C3_121 C2_121 113.6(2) . . ?
C4_121 C3_121 H3A_121 108.8(5) . . ?
C4_121 C3_121 H3B_121 108.8(4) . . ?
H4A_121 C4_121 C3_121 109.2(5) . . ?
H4B_121 C4_121 C3_121 109.2(4) . . ?
H4B_121 C4_121 H4A_121 107.9 . . ?
C5_121 C4_121 C3_121 112.2(2) . . ?
C5_121 C4_121 H4A_121 109.2(5) . . ?
C5_121 C4_121 H4B_121 109.2(5) . . ?
H5A_121 C5_121 C4_121 109.5 . . ?
H5B_121 C5_121 C4_121 109.5 . . ?
H5B_121 C5_121 H5A_121 109.5 . . ?
H5C_121 C5_121 C4_121 109.5 . . ?
H5C_121 C5_121 H5A_121 109.5 . . ?
H5C_121 C5_121 H5B_121 109.5 . . ?
H1B_131 C1_131 H1A_131 109.5 . . ?
H1C_131 C1_131 H1A_131 109.5 . . ?
H1C_131 C1_131 H1B_131 109.5 . . ?
C2_131 C1_131 H1A_131 109.5 . . ?
C2_131 C1_131 H1B_131 109.5 . . ?
C2_131 C1_131 H1C_131 109.5 . . ?
H2A_131 C2_131 C1_131 109.0(3) . . ?
H2B_131 C2_131 C1_131 109.0(3) . . ?
H2B_131 C2_131 H2A_131 107.8 . . ?
C3_131 C2_131 C1_131 112.8(2) . . ?
C3_131 C2_131 H2A_131 109.03(18) . . ?
C3_131 C2_131 H2B_131 109.03(18) . . ?
H3A_131 C3_131 C2_131 108.78(19) . . ?
H3B_131 C3_131 C2_131 108.78(17) . . ?
H3B_131 C3_131 H3A_131 107.7 . . ?
C4_131 C3_131 C2_131 113.9(2) . . ?
C4_131 C3_131 H3A_131 108.8(2) . . ?
C4_131 C3_131 H3B_131 108.8(2) . . ?
H4A_131 C4_131 C3_131 108.4(2) . . ?
H4B_131 C4_131 C3_131 108.4(2) . . ?
H4B_131 C4_131 H4A_131 107.4 . . ?
C5_131 C4_131 C3_131 115.6(2) . . ?
C5_131 C4_131 H4A_131 108.4(3) . . ?
C5_131 C4_131 H4B_131 108.4(4) . . ?
H5A_131 C5_131 C4_131 109.5 . . ?
H5B_131 C5_131 C4_131 109.5 . . ?
H5B_131 C5_131 H5A_131 109.5 . . ?
H5C_131 C5_131 C4_131 109.5 . . ?
H5C_131 C5_131 H5A_131 109.5 . . ?
H5C_131 C5_131 H5B_131 109.5 . . ?
C10_2 C9_2 B1_1 120.42(9) . . ?
C11_2 C9_2 B1_1 102.31(9) . . ?
C11_2 C9_2 C10_2 108.02(9) . . ?
C12_2 C9_2 B1_1 112.76(9) . . ?
C12_2 C9_2 C10_2 105.17(9) . . ?
C12_2 C9_2 C11_2 107.51(9) . . ?
H10A_2 C10_2 C9_2 112.1(8) . . ?
H10B_2 C10_2 C9_2 110.9(8) . . ?
H10B_2 C10_2 H10A_2 107.1(11) . . ?
H10C_2 C10_2 C9_2 115.0(8) . . ?
H10C_2 C10_2 H10A_2 105.9(11) . . ?
H10C_2 C10_2 H10B_2 105.2(11) . . ?
H11A_2 C11_2 C9_2 113.6(8) . . ?
H11B_2 C11_2 C9_2 112.2(8) . . ?
H11B_2 C11_2 H11A_2 107.0(11) . . ?
H11C_2 C11_2 C9_2 109.3(8) . . ?
H11C_2 C11_2 H11A_2 106.7(11) . . ?
H11C_2 C11_2 H11B_2 107.7(11) . . ?
H12A_2 C12_2 C9_2 113.5(8) . . ?
H12B_2 C12_2 C9_2 109.6(8) . . ?
H12B_2 C12_2 H12A_2 107.5(11) . . ?
H12C_2 C12_2 C9_2 111.8(8) . . ?
H12C_2 C12_2 H12A_2 107.0(11) . . ?
H12C_2 C12_2 H12B_2 107.3(11) . . ?
C14_3 C13_3 N1_1 110.42(9) . . ?
C15_3 C13_3 N1_1 112.75(9) . . ?
C15_3 C13_3 C14_3 110.90(10) . . ?
C16_3 C13_3 N1_1 106.78(9) . . ?
C16_3 C13_3 C14_3 107.90(10) . . ?
C16_3 C13_3 C15_3 107.84(9) . . ?
H14A_3 C14_3 C13_3 110.3(8) . . ?
H14B_3 C14_3 C13_3 110.9(8) . . ?
H14B_3 C14_3 H14A_3 108.5(11) . . ?
H14C_3 C14_3 C13_3 111.1(8) . . ?
H14C_3 C14_3 H14A_3 106.4(11) . . ?
H14C_3 C14_3 H14B_3 109.4(11) . . ?
H15A_3 C15_3 C13_3 110.4(8) . . ?
H15B_3 C15_3 C13_3 114.0(8) . . ?
H15B_3 C15_3 H15A_3 106.1(11) . . ?
H15C_3 C15_3 C13_3 110.8(8) . . ?
H15C_3 C15_3 H15A_3 108.5(11) . . ?
H15C_3 C15_3 H15B_3 106.8(11) . . ?
H16A_3 C16_3 C13_3 112.1(8) . . ?
H16B_3 C16_3 C13_3 110.5(8) . . ?
H16B_3 C16_3 H16A_3 107.9(11) . . ?
H16C_3 C16_3 C13_3 109.3(8) . . ?
H16C_3 C16_3 H16A_3 106.8(11) . . ?
H16C_3 C16_3 H16B_3 110.2(11) . . ?
C18_4 C17_4 Al1_1 98.46(7) . . ?
C21_4 C17_4 Al1_1 100.17(7) . . ?
C21_4 C17_4 C18_4 103.93(9) . . ?
C22_4 C17_4 Al1_1 116.59(8) . . ?
C22_4 C17_4 C18_4 116.80(10) . . ?
C22_4 C17_4 C21_4 117.85(10) . . ?
C19_4 C18_4 C17_4 108.77(10) . . ?
C23_4 C18_4 C17_4 123.20(11) . . ?
C23_4 C18_4 C19_4 127.84(11) . . ?
C20_4 C19_4 C18_4 108.89(10) . . ?
C24_4 C19_4 C18_4 128.36(11) . . ?
C24_4 C19_4 C20_4 122.76(11) . . ?
C21_4 C20_4 C19_4 109.14(10) . . ?
C25_4 C20_4 C19_4 123.46(11) . . ?
C25_4 C20_4 C21_4 127.37(11) . . ?
C20_4 C21_4 C17_4 108.79(10) . . ?
C26_4 C21_4 C17_4 124.90(11) . . ?
C26_4 C21_4 C20_4 126.23(12) . . ?
H22A_4 C22_4 C17_4 110.4(9) . . ?
H22B_4 C22_4 C17_4 111.7(9) . . ?
H22B_4 C22_4 H22A_4 107.1(13) . . ?
H22C_4 C22_4 C17_4 111.9(9) . . ?
H22C_4 C22_4 H22A_4 109.5(13) . . ?
H22C_4 C22_4 H22B_4 106.1(12) . . ?
H23A_4 C23_4 C18_4 112.0(9) . . ?
H23B_4 C23_4 C18_4 112.4(9) . . ?
H23B_4 C23_4 H23A_4 108.0(12) . . ?
H23C_4 C23_4 C18_4 109.9(9) . . ?
H23C_4 C23_4 H23A_4 107.3(12) . . ?
H23C_4 C23_4 H23B_4 107.0(12) . . ?
H24A_4 C24_4 C19_4 110.6(8) . . ?
H24B_4 C24_4 C19_4 111.0(8) . . ?
H24B_4 C24_4 H24A_4 109.4(12) . . ?
H24C_4 C24_4 C19_4 112.4(8) . . ?
H24C_4 C24_4 H24A_4 106.9(12) . . ?
H24C_4 C24_4 H24B_4 106.4(12) . . ?
H25A_4 C25_4 C20_4 110.6(9) . . ?
H25B_4 C25_4 C20_4 110.8(9) . . ?
H25B_4 C25_4 H25A_4 108.3(13) . . ?
H25C_4 C25_4 C20_4 109.8(9) . . ?
H25C_4 C25_4 H25A_4 109.9(13) . . ?
H25C_4 C25_4 H25B_4 107.3(13) . . ?
H26A_4 C26_4 C21_4 114.6(9) . . ?
H26B_4 C26_4 C21_4 113.9(9) . . ?
H26B_4 C26_4 H26A_4 107.0(13) . . ?
H26C_4 C26_4 C21_4 114.2(10) . . ?
H26C_4 C26_4 H26A_4 102.9(13) . . ?
H26C_4 C26_4 H26B_4 103.0(13) . . ?

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
P1_1 C2_1 C1_1 Al1_1 18.27(5) . . . . ?
P1_1 C2_1 C1_1 B1_1 93.61(7) . . . . ?
P1_1 C2_1 C3_1 C4_1 42.90(9) . . . . ?
P1_1 C2_1 C3_1 C8_1 -144.72(8) . . . . ?
P1_1 C27_5 C28_5 C29_5 -178.09(9) . . . . ?
P1_1 C27_5 C28_5 C33_6 -6.50(11) . . . . ?
P1_1 C27_5 C32_5 C31_5 175.88(7) . . . . ?
P1_1 C27_5 C32_5 C39_7 4.61(9) . . . . ?
Al1_1 N1_1 B1_1 C1_1 -7.72(6) . . . . ?
Al1_1 N1_1 B1_1 C9_2 164.39(6) . . . . ?
Al1_1 N1_1 C13_3 C14_3 120.02(9) . . . . ?
Al1_1 N1_1 C13_3 C15_3 -115.29(10) . . . . ?
Al1_1 N1_1 C13_3 C16_3 2.96(9) . . . . ?
Al1_1 C1_1 B1_1 N1_1 6.36(7) . . . . ?
Al1_1 C1_1 B1_1 C9_2 -167.51(5) . . . . ?
Al1_1 C1_1 C2_1 C3_1 140.56(6) . . . . ?
Al1_1 B1_1 N1_1 C13_3 178.63(8) . . . . ?
Al1_1 B1_1 C1_1 C2_1 -87.21(6) . . . . ?
Al1_1 B1_1 C9_2 C10_2 125.5(4) . . . . ?
Al1_1 B1_1 C9_2 C11_2 5.8(4) . . . . ?
Al1_1 B1_1 C9_2 C12_2 -109.4(4) . . . . ?
Al1_1 C17_4 C18_4 C19_4 -95.82(7) . . . . ?
Al1_1 C17_4 C18_4 C23_4 88.94(8) . . . . ?
Al1_1 C17_4 C21_4 C20_4 94.94(7) . . . . ?
Al1_1 C17_4 C21_4 C26_4 -88.30(9) . . . . ?
N1_1 B1_1 C1_1 C2_1 -80.84(10) . . . . ?
N1_1 B1_1 C9_2 C10_2 28.99(15) . . . . ?
N1_1 B1_1 C9_2 C11_2 -90.70(14) . . . . ?
N1_1 B1_1 C9_2 C12_2 154.12(13) . . . . ?
C1_1 B1_1 C9_2 C10_2 -158.97(9) . . . . ?
C1_1 B1_1 C9_2 C11_2 81.34(9) . . . . ?
C1_1 B1_1 C9_2 C12_2 -33.84(10) . . . . ?
C1_1 C2_1 C3_1 C4_1 -73.98(10) . . . . ?
C1_1 C2_1 C3_1 C8_1 98.40(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 171.38(10) . . . . ?
C2_1 C3_1 C8_1 C7_1 -171.91(10) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.67(13) . . . . ?
C3_1 C8_1 C7_1 C6_1 0.26(13) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.27(14) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.73(14) . . . . ?
C27_5 C28_5 C29_5 C30_5 5.77(12) . . . . ?
C27_5 C28_5 C33_6 C34_6 119.31(11) . . . . ?
C27_5 C28_5 C33_6 C38_6 -74.13(12) . . . . ?
C27_5 C32_5 C31_5 C30_5 1.29(12) . . . . ?
C27_5 C32_5 C39_7 C40_7 -114.81(11) . . . . ?
C27_5 C32_5 C39_7 C44_7 75.19(11) . . . . ?
C28_5 C29_5 C30_5 C31_5 0.70(12) . . . . ?
C28_5 C33_6 C34_6 C35_6 164.98(10) . . . . ?
C28_5 C33_6 C34_6 C45_8 -15.00(11) . . . . ?
C28_5 C33_6 C38_6 C37_6 -164.86(10) . . . . ?
C28_5 C33_6 C38_6 C48_9 12.44(11) . . . . ?
C29_5 C30_5 C31_5 C32_5 -4.23(12) . . . . ?
C30_5 C31_5 C32_5 C39_7 173.36(10) . . . . ?
C31_5 C32_5 C39_7 C40_7 73.48(11) . . . . ?
C31_5 C32_5 C39_7 C44_7 -96.52(10) . . . . ?
C32_5 C39_7 C40_7 C41_7 -173.32(10) . . . . ?
C32_5 C39_7 C40_7 C51_10 3.05(12) . . . . ?
C32_5 C39_7 C44_7 C43_7 173.50(10) . . . . ?
C32_5 C39_7 C44_7 C54_11 -0.77(12) . . . . ?
C33_6 C34_6 C35_6 C36_6 -0.24(12) . . . . ?
C33_6 C34_6 C45_8 C46_8 -120.46(11) . . . . ?
C33_6 C34_6 C45_8 C47_8 116.45(12) . . . . ?
C33_6 C38_6 C37_6 C36_6 -0.13(12) . . . . ?
C33_6 C38_6 C48_9 C49_9 156.69(10) . . . . ?
C33_6 C38_6 C48_9 C50_9 -80.24(11) . . . . ?
C34_6 C35_6 C36_6 C37_6 1.78(13) . . . . ?
C35_6 C36_6 C37_6 C38_6 -1.60(14) . . . . ?
C36_6 C37_6 C38_6 C48_9 -177.48(11) . . . . ?
C37_6 C38_6 C48_9 C49_9 -26.02(11) . . . . ?
C37_6 C38_6 C48_9 C50_9 97.05(11) . . . . ?
C39_7 C40_7 C41_7 C42_7 1.43(13) . . . . ?
C39_7 C40_7 C51_10 C52_10 -95.02(12) . . . . ?
C39_7 C40_7 C51_10 C53_10 143.84(11) . . . . ?
C39_7 C44_7 C43_7 C42_7 -1.03(13) . . . . ?
C39_7 C44_7 C54_11 C55_11 -132.79(11) . . . . ?
C39_7 C44_7 C54_11 C56_11 102.58(12) . . . . ?
C40_7 C41_7 C42_7 C43_7 0.83(14) . . . . ?
C41_7 C42_7 C43_7 C44_7 -1.04(15) . . . . ?
C42_7 C43_7 C44_7 C54_11 173.48(11) . . . . ?
C43_7 C44_7 C54_11 C55_11 52.86(12) . . . . ?
C43_7 C44_7 C54_11 C56_11 -71.77(12) . . . . ?
C1_12 C2_12 C3_12 C4_12 -174.3(3) . . . . ?
C2_12 C3_12 C4_12 C5_12 -63.6(4) . . . . ?
C1_13 C2_13 C3_13 C4_13 176.4(4) . . . . ?
C2_13 C3_13 C4_13 C5_13 73.4(4) . . . . ?
C1_121 C2_121 C3_121 C4_121 -154.9(8) . . . . ?
C2_121 C3_121 C4_121 C5_121 -177.9(9) . . . . ?
C1_131 C2_131 C3_131 C4_131 174.8(4) . . . . ?
C2_131 C3_131 C4_131 C5_131 178.2(5) . . . . ?
C17_4 C18_4 C19_4 C20_4 -4.92(10) . . . . ?
C17_4 C18_4 C19_4 C24_4 175.07(8) . . . . ?
C17_4 C21_4 C20_4 C19_4 3.83(10) . . . . ?
C17_4 C21_4 C20_4 C25_4 -177.86(9) . . . . ?
C18_4 C19_4 C20_4 C21_4 0.70(10) . . . . ?
C18_4 C19_4 C20_4 C25_4 -177.69(9) . . . . ?
C19_4 C20_4 C21_4 C26_4 -172.87(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.847
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C1_12 C2_12 1 1.5310 0.0020 0.0124
C1_12 C3_12 1 2.5520 0.0030 -0.0087
C2_12 C3_12 1 1.5310 0.0020 0.0135
C2_12 C4_12 1 2.5520 0.0030 -0.0033
C3_12 C4_12 1 1.5310 0.0020 0.0088
C3_12 C5_12 1 2.5520 0.0030 -0.0142
C4_12 C5_12 1 1.5310 0.0020 0.0043
C1_13 C2_13 1 1.5310 0.0020 0.0014
C1_13 C3_13 1 2.5520 0.0030 0.0090
C2_13 C3_13 1 1.5310 0.0020 0.0071
C2_13 C4_13 1 2.5520 0.0030 -0.0065
C3_13 C4_13 1 1.5310 0.0020 0.0080
C3_13 C5_13 1 2.5520 0.0030 0.0025
C4_13 C5_13 1 1.5310 0.0020 0.0089
C1_121 C2_121 1 1.5310 0.0020 -0.0020
C1_121 C3_121 1 2.5520 0.0030 0.0083
C2_121 C3_121 1 1.5310 0.0020 0.0035
C2_121 C4_121 1 2.5520 0.0030 -0.0073
C3_121 C4_121 1 1.5310 0.0020 0.0007
C3_121 C5_121 1 2.5520 0.0030 0.0094
C4_121 C5_121 1 1.5310 0.0020 -0.0028
C1_131 C2_131 1 1.5310 0.0020 0.0057
C1_131 C3_131 1 2.5520 0.0030 0.0074
C2_131 C3_131 1 1.5310 0.0020 0.0010
C2_131 C4_131 1 2.5520 0.0030 -0.0007
C3_131 C4_131 1 1.5310 0.0020 0.0152
C3_131 C5_131 1 2.5520 0.0030 -0.0161
C4_131 C5_131 1 1.5310 0.0020 0.0121

