# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_compound_12
_database_code_depnum_ccdc_archive 'CCDC 2328355'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 Ga N2'
_chemical_formula_sum            'C20 H23 Ga N2'
_chemical_formula_weight         361.12

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.4828(2)
_cell_length_b                   13.6588(5)
_cell_length_c                   15.2488(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1766.80(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6929
_cell_measurement_theta_min      4.3690
_cell_measurement_theta_max      75.1450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.117
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            10282
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.346
_diffrn_reflns_theta_max         77.906
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             3486
_reflns_number_gt                3316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_max     0.849
_reflns_Friedel_fraction_full    0.905

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+1.6139P] 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_abs_structure_details 
;
 Flack x determined using 1278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(4)
_chemical_absolute_configuration unknwon
_refine_ls_number_reflns         3486
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga01 Ga 0.29150(6) 0.44996(4) 0.19328(3) 0.02339(15) Uani 1 1 d . . . . .
N002 N 0.4124(4) 0.4905(3) 0.3781(2) 0.0190(7) Uani 1 1 d . . . . .
N003 N 0.6034(4) 0.4911(3) 0.2875(2) 0.0186(7) Uani 1 1 d . . . . .
C004 C 0.6678(5) 0.5117(3) 0.3696(3) 0.0201(8) Uani 1 1 d . . . . .
C005 C 0.5461(5) 0.5124(3) 0.4268(3) 0.0198(8) Uani 1 1 d . . . . .
C006 C 0.4477(5) 0.4778(3) 0.2932(3) 0.0200(8) Uani 1 1 d . . . . .
C007 C 0.5367(5) 0.2358(3) 0.2369(3) 0.0265(9) Uani 1 1 d . . . . .
C008 C 0.4624(5) 0.2720(3) 0.1607(3) 0.0253(9) Uani 1 1 d . . . . .
C009 C 0.4176(5) 0.2285(3) 0.3059(3) 0.0256(8) Uani 1 1 d . . . . .
C00A C 0.2724(5) 0.2589(3) 0.2707(3) 0.0256(9) Uani 1 1 d . . . . .
C00B C 0.2978(5) 0.2981(3) 0.1807(3) 0.0245(8) Uani 1 1 d . . . . .
H00B H 0.220739 0.272320 0.136764 0.029 Uiso 1 1 calc R U . . .
C00C C 0.5493(6) 0.2828(4) 0.0836(3) 0.0297(10) Uani 1 1 d . . . . .
H00C H 0.500697 0.307627 0.032026 0.036 Uiso 1 1 calc R U . . .
C00D C 0.5401(5) 0.5326(4) 0.5225(3) 0.0269(9) Uani 1 1 d . . . . .
H00A H 0.647496 0.541063 0.545022 0.040 Uiso 1 1 calc R U . . .
H00D H 0.489487 0.477623 0.552688 0.040 Uiso 1 1 calc R U . . .
H00E H 0.479403 0.592544 0.533032 0.040 Uiso 1 1 calc R U . . .
C00E C 0.6969(6) 0.2121(3) 0.2364(3) 0.0309(9) Uani 1 1 d . . . . .
H00F H 0.747454 0.189232 0.288047 0.037 Uiso 1 1 calc R U . . .
C00F C 0.6975(5) 0.4830(3) 0.2077(2) 0.0240(8) Uani 1 1 d . . . . .
H00G H 0.627481 0.480647 0.156664 0.036 Uiso 1 1 calc R U . . .
H00H H 0.760827 0.423041 0.210040 0.036 Uiso 1 1 calc R U . . .
H00I H 0.767459 0.539861 0.202896 0.036 Uiso 1 1 calc R U . . .
C00G C 0.7067(6) 0.2571(4) 0.0830(3) 0.0347(10) Uani 1 1 d . . . . .
H00J H 0.765481 0.263052 0.030264 0.042 Uiso 1 1 calc R U . . .
C00H C 0.8390(5) 0.5294(4) 0.3824(3) 0.0301(11) Uani 1 1 d . . . . .
H00K H 0.898824 0.473101 0.360520 0.045 Uiso 1 1 calc R U . . .
H00L H 0.860829 0.538602 0.444930 0.045 Uiso 1 1 calc R U . . .
H00M H 0.870364 0.588334 0.350053 0.045 Uiso 1 1 calc R U . . .
C00I C 0.7808(6) 0.2225(4) 0.1586(3) 0.0349(11) Uani 1 1 d . . . . .
H00N H 0.889585 0.206031 0.156902 0.042 Uiso 1 1 calc R U . . .
C00J C 0.1355(6) 0.2540(4) 0.3210(3) 0.0304(10) Uani 1 1 d . . . . .
H00O H 0.037098 0.273828 0.297207 0.036 Uiso 1 1 calc R U . . .
C00K C 0.2559(5) 0.4804(4) 0.4172(3) 0.0262(9) Uani 1 1 d . . . . .
H00P H 0.177083 0.473318 0.370642 0.039 Uiso 1 1 calc R U . . .
H00Q H 0.231947 0.538694 0.452211 0.039 Uiso 1 1 calc R U . . .
H00R H 0.253701 0.422351 0.454983 0.039 Uiso 1 1 calc R U . . .
C00L C 0.1456(6) 0.2192(4) 0.4070(3) 0.0344(11) Uani 1 1 d . . . . .
H00S H 0.052781 0.214086 0.441594 0.041 Uiso 1 1 calc R U . . .
C00M C 0.4267(6) 0.1966(4) 0.3929(3) 0.0329(11) Uani 1 1 d . . . . .
H00T H 0.525234 0.178213 0.417532 0.039 Uiso 1 1 calc R U . . .
C00N C 0.2904(8) 0.1921(4) 0.4426(3) 0.0355(10) Uani 1 1 d . . . . .
H00U H 0.295617 0.170231 0.501653 0.043 Uiso 1 1 calc R U . . .
H3 H 0.368(8) 0.497(5) 0.093(4) 0.043 Uiso 1 1 d . U . . .
H1 H 0.132(7) 0.491(4) 0.196(4) 0.043 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 C006 2.055(4) . ?
Ga01 C00B 2.084(4) . ?
Ga01 H3 1.78(6) . ?
Ga01 H1 1.47(6) . ?
N002 C006 1.340(5) . ?
N002 C005 1.389(5) . ?
N002 C00K 1.462(5) . ?
N003 C006 1.336(5) . ?
N003 C004 1.393(5) . ?
N003 C00F 1.460(5) . ?
C004 C005 1.352(6) . ?
C004 C00H 1.486(6) . ?
C005 C00D 1.486(6) . ?
C007 C00E 1.397(7) . ?
C007 C008 1.412(7) . ?
C007 C009 1.462(6) . ?
C008 C00C 1.396(7) . ?
C008 C00B 1.473(6) . ?
C009 C00M 1.398(7) . ?
C009 C00A 1.407(6) . ?
C00A C00J 1.393(6) . ?
C00A C00B 1.489(6) . ?
C00B H00B 1.0000 . ?
C00C C00G 1.380(7) . ?
C00C H00C 0.9500 . ?
C00D H00A 0.9800 . ?
C00D H00D 0.9800 . ?
C00D H00E 0.9800 . ?
C00E C00I 1.391(7) . ?
C00E H00F 0.9500 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?
C00G C00I 1.395(8) . ?
C00G H00J 0.9500 . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H H00M 0.9800 . ?
C00I H00N 0.9500 . ?
C00J C00L 1.398(7) . ?
C00J H00O 0.9500 . ?
C00K H00P 0.9800 . ?
C00K H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00L C00N 1.393(8) . ?
C00L H00S 0.9500 . ?
C00M C00N 1.384(8) . ?
C00M H00T 0.9500 . ?
C00N H00U 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
C006 Ga01 C00B 103.66(16) . . ?
C006 Ga01 H3 109(2) . . ?
C00B Ga01 H3 106(2) . . ?
C006 Ga01 H1 120(2) . . ?
C00B Ga01 H1 114(2) . . ?
H3 Ga01 H1 103(3) . . ?
C006 N002 C005 111.2(3) . . ?
C006 N002 C00K 125.8(3) . . ?
C005 N002 C00K 123.0(3) . . ?
C006 N003 C004 110.9(3) . . ?
C006 N003 C00F 125.8(3) . . ?
C004 N003 C00F 123.3(3) . . ?
C005 C004 N003 106.4(3) . . ?
C005 C004 C00H 131.3(4) . . ?
N003 C004 C00H 122.3(4) . . ?
C004 C005 N002 106.1(4) . . ?
C004 C005 C00D 131.5(4) . . ?
N002 C005 C00D 122.5(4) . . ?
N003 C006 N002 105.5(3) . . ?
N003 C006 Ga01 127.9(3) . . ?
N002 C006 Ga01 126.6(3) . . ?
C00E C007 C008 120.7(4) . . ?
C00E C007 C009 131.4(5) . . ?
C008 C007 C009 107.9(4) . . ?
C00C C008 C007 119.7(4) . . ?
C00C C008 C00B 130.5(4) . . ?
C007 C008 C00B 109.7(4) . . ?
C00M C009 C00A 120.2(4) . . ?
C00M C009 C007 131.7(4) . . ?
C00A C009 C007 108.1(4) . . ?
C00J C00A C009 120.4(4) . . ?
C00J C00A C00B 130.2(4) . . ?
C009 C00A C00B 109.3(4) . . ?
C008 C00B C00A 103.9(4) . . ?
C008 C00B Ga01 106.5(3) . . ?
C00A C00B Ga01 105.6(3) . . ?
C008 C00B H00B 113.3 . . ?
C00A C00B H00B 113.3 . . ?
Ga01 C00B H00B 113.3 . . ?
C00G C00C C008 119.3(5) . . ?
C00G C00C H00C 120.4 . . ?
C008 C00C H00C 120.4 . . ?
C005 C00D H00A 109.5 . . ?
C005 C00D H00D 109.5 . . ?
H00A C00D H00D 109.5 . . ?
C005 C00D H00E 109.5 . . ?
H00A C00D H00E 109.5 . . ?
H00D C00D H00E 109.5 . . ?
C00I C00E C007 118.7(5) . . ?
C00I C00E H00F 120.7 . . ?
C007 C00E H00F 120.7 . . ?
N003 C00F H00G 109.5 . . ?
N003 C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
N003 C00F H00I 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
C00C C00G C00I 121.1(5) . . ?
C00C C00G H00J 119.4 . . ?
C00I C00G H00J 119.4 . . ?
C004 C00H H00K 109.5 . . ?
C004 C00H H00L 109.5 . . ?
H00K C00H H00L 109.5 . . ?
C004 C00H H00M 109.5 . . ?
H00K C00H H00M 109.5 . . ?
H00L C00H H00M 109.5 . . ?
C00E C00I C00G 120.5(5) . . ?
C00E C00I H00N 119.7 . . ?
C00G C00I H00N 119.7 . . ?
C00A C00J C00L 118.9(5) . . ?
C00A C00J H00O 120.6 . . ?
C00L C00J H00O 120.6 . . ?
N002 C00K H00P 109.5 . . ?
N002 C00K H00Q 109.5 . . ?
H00P C00K H00Q 109.5 . . ?
N002 C00K H00R 109.5 . . ?
H00P C00K H00R 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
C00N C00L C00J 120.6(4) . . ?
C00N C00L H00S 119.7 . . ?
C00J C00L H00S 119.7 . . ?
C00N C00M C009 119.2(5) . . ?
C00N C00M H00T 120.4 . . ?
C009 C00M H00T 120.4 . . ?
C00M C00N C00L 120.8(4) . . ?
C00M C00N H00U 119.6 . . ?
C00L C00N H00U 119.6 . . ?

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
C006 N003 C004 C005 -1.0(5) . . . . ?
C00F N003 C004 C005 -179.4(4) . . . . ?
C006 N003 C004 C00H 179.8(4) . . . . ?
C00F N003 C004 C00H 1.5(6) . . . . ?
N003 C004 C005 N002 1.1(5) . . . . ?
C00H C004 C005 N002 -179.9(5) . . . . ?
N003 C004 C005 C00D -178.0(4) . . . . ?
C00H C004 C005 C00D 1.0(8) . . . . ?
C006 N002 C005 C004 -0.9(5) . . . . ?
C00K N002 C005 C004 177.5(4) . . . . ?
C006 N002 C005 C00D 178.4(4) . . . . ?
C00K N002 C005 C00D -3.3(6) . . . . ?
C004 N003 C006 N002 0.5(5) . . . . ?
C00F N003 C006 N002 178.8(4) . . . . ?
C004 N003 C006 Ga01 178.0(3) . . . . ?
C00F N003 C006 Ga01 -3.7(6) . . . . ?
C005 N002 C006 N003 0.2(5) . . . . ?
C00K N002 C006 N003 -178.1(4) . . . . ?
C005 N002 C006 Ga01 -177.3(3) . . . . ?
C00K N002 C006 Ga01 4.4(6) . . . . ?
C00E C007 C008 C00C 1.0(7) . . . . ?
C009 C007 C008 C00C -177.8(4) . . . . ?
C00E C007 C008 C00B -175.7(4) . . . . ?
C009 C007 C008 C00B 5.5(5) . . . . ?
C00E C007 C009 C00M 0.8(8) . . . . ?
C008 C007 C009 C00M 179.4(5) . . . . ?
C00E C007 C009 C00A -177.8(5) . . . . ?
C008 C007 C009 C00A 0.8(5) . . . . ?
C00M C009 C00A C00J -2.5(7) . . . . ?
C007 C009 C00A C00J 176.3(4) . . . . ?
C00M C009 C00A C00B 174.5(4) . . . . ?
C007 C009 C00A C00B -6.7(5) . . . . ?
C00C C008 C00B C00A 174.5(5) . . . . ?
C007 C008 C00B C00A -9.2(5) . . . . ?
C00C C008 C00B Ga01 -74.2(5) . . . . ?
C007 C008 C00B Ga01 102.1(4) . . . . ?
C00J C00A C00B C008 -173.7(4) . . . . ?
C009 C00A C00B C008 9.7(5) . . . . ?
C00J C00A C00B Ga01 74.4(5) . . . . ?
C009 C00A C00B Ga01 -102.2(3) . . . . ?
C007 C008 C00C C00G 0.5(7) . . . . ?
C00B C008 C00C C00G 176.4(4) . . . . ?
C008 C007 C00E C00I -1.6(7) . . . . ?
C009 C007 C00E C00I 176.9(4) . . . . ?
C008 C00C C00G C00I -1.4(7) . . . . ?
C007 C00E C00I C00G 0.7(7) . . . . ?
C00C C00G C00I C00E 0.8(7) . . . . ?
C009 C00A C00J C00L 0.6(7) . . . . ?
C00B C00A C00J C00L -175.7(4) . . . . ?
C00A C00J C00L C00N 1.4(7) . . . . ?
C00A C009 C00M C00N 2.3(7) . . . . ?
C007 C009 C00M C00N -176.1(5) . . . . ?
C009 C00M C00N C00L -0.2(7) . . . . ?
C00J C00L C00N C00M -1.6(8) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_compound_19
_database_code_depnum_ccdc_archive 'CCDC 2328361'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H52 Al2 N4'
_chemical_formula_sum            'C35 H52 Al2 N4'
_chemical_formula_weight         582.76

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'
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'

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

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

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

_cell_length_a                   17.5752(3)
_cell_length_b                   10.5232(2)
_cell_length_c                   38.6355(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.272(2)
_cell_angle_gamma                90
_cell_volume                     7071.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14540
_cell_measurement_theta_min      2.2990
_cell_measurement_theta_max      72.9010

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.940
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.56423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'PhotonJet R (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            37833
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         74.325
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7062
_reflns_number_gt                6057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+9.5166P] 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         7062
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.42952(3) 0.31981(6) 0.36804(2) 0.03054(15) Uani 1 1 d . . . . .
Al02 Al 0.51288(3) 0.12743(6) 0.32947(2) 0.03361(16) Uani 1 1 d . . . . .
N003 N 0.61166(10) 0.13884(17) 0.26925(5) 0.0384(4) Uani 1 1 d . . . . .
N004 N 0.44193(10) 0.55064(19) 0.41636(4) 0.0392(4) Uani 1 1 d . . . . .
N005 N 0.66899(10) 0.04097(18) 0.31457(5) 0.0429(4) Uani 1 1 d . . . . .
N006 N 0.39161(10) 0.39684(19) 0.44175(4) 0.0417(4) Uani 1 1 d . . . . .
C7 C 0.59683(10) 0.34092(18) 0.36538(5) 0.0291(4) Uani 1 1 d . . . . .
C008 C 0.56741(11) 0.18762(19) 0.40394(5) 0.0314(4) Uani 1 1 d . . . . .
C009 C 0.65845(11) 0.33589(19) 0.39335(5) 0.0317(4) Uani 1 1 d . . . . .
C00A C 0.53648(10) 0.24822(19) 0.37041(5) 0.0292(4) Uani 1 1 d . . . . .
C00B C 0.63989(11) 0.24063(19) 0.41770(5) 0.0328(4) Uani 1 1 d . . . . .
C00C C 0.60615(11) 0.1111(2) 0.30309(5) 0.0350(4) Uani 1 1 d . . . . .
C00D C 0.42210(11) 0.4273(2) 0.41238(5) 0.0344(4) Uani 1 1 d . . . . .
C00E C 0.60131(11) 0.4250(2) 0.33764(5) 0.0335(4) Uani 1 1 d . . . . .
H00E H 0.560239 0.429844 0.318799 0.040 Uiso 1 1 calc R U . . .
C00F C 0.72353(11) 0.4127(2) 0.39293(6) 0.0397(5) Uani 1 1 d . . . . .
H00F H 0.765043 0.408577 0.411593 0.048 Uiso 1 1 calc R U . . .
C00G C 0.66557(12) 0.5008(2) 0.33770(6) 0.0389(5) Uani 1 1 d . . . . .
H00G H 0.668243 0.558032 0.318898 0.047 Uiso 1 1 calc R U . . .
C00H C 0.53768(13) 0.0894(2) 0.42224(6) 0.0398(5) Uani 1 1 d . . . . .
H00H H 0.489435 0.052480 0.413428 0.048 Uiso 1 1 calc R U . . .
C00I C 0.39254(13) 0.5014(3) 0.46373(6) 0.0453(6) Uani 1 1 d . . . . .
C00J C 0.68069(13) 0.1949(2) 0.44911(6) 0.0413(5) Uani 1 1 d . . . . .
H00J H 0.729074 0.230660 0.458233 0.050 Uiso 1 1 calc R U . . .
C00K C 0.72681(12) 0.4942(2) 0.36524(6) 0.0434(5) Uani 1 1 d . . . . .
H00K H 0.770856 0.546155 0.364815 0.052 Uiso 1 1 calc R U . . .
C00L C 0.42321(12) 0.5990(3) 0.44774(6) 0.0471(6) Uani 1 1 d . . . . .
C00M C 0.65007(14) 0.0980(2) 0.46660(6) 0.0463(6) Uani 1 1 d . . . . .
H00M H 0.677534 0.066316 0.487830 0.056 Uiso 1 1 calc R U . . .
C00N C 0.57862(14) 0.0458(2) 0.45325(6) 0.0463(5) Uani 1 1 d . . . . .
H00N H 0.557878 -0.020689 0.465672 0.056 Uiso 1 1 calc R U . . .
C00O C 0.68584(13) -0.0004(2) 0.35152(7) 0.0494(6) Uani 1 1 d . . . . .
H00O H 0.643940 0.034385 0.363752 0.059 Uiso 1 1 calc R U . . .
C00P C 0.48186(13) 0.6186(2) 0.39058(6) 0.0464(6) Uani 1 1 d . . . . .
H00P H 0.486681 0.556327 0.371466 0.056 Uiso 1 1 calc R U . . .
C00R C 0.67751(14) 0.0824(2) 0.25947(6) 0.0485(6) Uani 1 1 d . . . . .
C00S C 0.76056(14) 0.0542(3) 0.36980(7) 0.0538(6) Uani 1 1 d . . . . .
H00A H 0.764853 0.037684 0.394966 0.081 Uiso 1 1 calc R U . . .
H00B H 0.761454 0.146105 0.365738 0.081 Uiso 1 1 calc R U . . .
H00C H 0.803805 0.014310 0.360533 0.081 Uiso 1 1 calc R U . . .
C00T C 0.35728(17) 0.2703(3) 0.44608(7) 0.0574(7) Uani 1 1 d . . . . .
H00T H 0.365228 0.219507 0.425014 0.069 Uiso 1 1 calc R U . . .
C00U C 0.27113(16) 0.2786(3) 0.44579(7) 0.0578(7) Uani 1 1 d . . . . .
H00D H 0.249273 0.192840 0.444955 0.087 Uiso 1 1 calc R U . . .
H00I H 0.247993 0.326671 0.425207 0.087 Uiso 1 1 calc R U . . .
H00L H 0.260408 0.321836 0.467041 0.087 Uiso 1 1 calc R U . . .
C00V C 0.71291(14) 0.0206(3) 0.28796(7) 0.0529(6) Uani 1 1 d . . . . .
C00X C 0.56330(15) 0.6530(3) 0.40638(7) 0.0639(8) Uani 1 1 d . . . . .
H00Q H 0.592246 0.679984 0.387790 0.096 Uiso 1 1 calc R U . . .
H00R H 0.588311 0.578798 0.418403 0.096 Uiso 1 1 calc R U . . .
H00S H 0.561954 0.722544 0.423162 0.096 Uiso 1 1 calc R U . . .
C00Y C 0.43385(19) 0.7276(3) 0.37365(8) 0.0662(8) Uani 1 1 d . . . . .
H00U H 0.458632 0.763348 0.354681 0.099 Uiso 1 1 calc R U . . .
H00V H 0.429336 0.793536 0.391159 0.099 Uiso 1 1 calc R U . . .
H00W H 0.382519 0.696434 0.364177 0.099 Uiso 1 1 calc R U . . .
C00Z C 0.70103(17) 0.0916(3) 0.22363(7) 0.0678(8) Uani 1 1 d . . . . .
H00X H 0.740935 0.028334 0.221372 0.102 Uiso 1 1 calc R U . . .
H00Y H 0.721180 0.176863 0.220275 0.102 Uiso 1 1 calc R U . . .
H00Z H 0.656309 0.075620 0.205904 0.102 Uiso 1 1 calc R U . . .
C011 C 0.36549(19) 0.5027(3) 0.49885(7) 0.0714(9) Uani 1 1 d . . . . .
H01A H 0.373082 0.587706 0.509143 0.107 Uiso 1 1 calc R U . . .
H01B H 0.394955 0.440600 0.514230 0.107 Uiso 1 1 calc R U . . .
H01C H 0.310758 0.480783 0.496096 0.107 Uiso 1 1 calc R U . . .
C012 C 0.68165(17) -0.1443(3) 0.35405(9) 0.0717(9) Uani 1 1 d . . . . .
H01D H 0.685137 -0.169310 0.378665 0.108 Uiso 1 1 calc R U . . .
H01E H 0.724360 -0.182240 0.343929 0.108 Uiso 1 1 calc R U . . .
H01F H 0.632766 -0.174100 0.341205 0.108 Uiso 1 1 calc R U . . .
C013 C 0.42997(19) 0.7350(3) 0.45858(9) 0.0835(11) Uani 1 1 d . . . . .
H01G H 0.422607 0.742531 0.483163 0.125 Uiso 1 1 calc R U . . .
H01H H 0.390645 0.785075 0.443998 0.125 Uiso 1 1 calc R U . . .
H01I H 0.481086 0.766845 0.455704 0.125 Uiso 1 1 calc R U . . .
C014 C 0.7842(2) -0.0597(4) 0.29169(10) 0.0887(12) Uani 1 1 d . . . . .
H01J H 0.799385 -0.074199 0.268575 0.133 Uiso 1 1 calc R U . . .
H01K H 0.773975 -0.141423 0.302263 0.133 Uiso 1 1 calc R U . . .
H01L H 0.825812 -0.015830 0.306657 0.133 Uiso 1 1 calc R U . . .
C015 C 0.3970(2) 0.1987(4) 0.47732(9) 0.0933(13) Uani 1 1 d . . . . .
H01M H 0.381062 0.109377 0.475719 0.140 Uiso 1 1 calc R U . . .
H01N H 0.383058 0.235990 0.498777 0.140 Uiso 1 1 calc R U . . .
H01O H 0.452841 0.204034 0.477787 0.140 Uiso 1 1 calc R U . . .
C1 C 0.50437(16) 0.1426(3) 0.22076(7) 0.0629(8) Uani 1 1 d . . . . .
H1A H 0.466023 0.198163 0.207464 0.094 Uiso 1 1 calc R U . . .
H1B H 0.478223 0.076071 0.232340 0.094 Uiso 1 1 calc R U . . .
H1C H 0.536191 0.103422 0.204840 0.094 Uiso 1 1 calc R U . . .
C2 C 0.55466(13) 0.2198(2) 0.24794(6) 0.0477(6) Uani 1 1 d . . . . .
H23 H 0.519749 0.251468 0.264331 0.057 Uiso 1 1 calc R U . . .
C3 C 0.59067(18) 0.3365(3) 0.23479(8) 0.0649(7) Uani 1 1 d . . . . .
H3A H 0.550238 0.396137 0.225183 0.097 Uiso 1 1 calc R U . . .
H3B H 0.621114 0.312463 0.216467 0.097 Uiso 1 1 calc R U . . .
H3C H 0.624143 0.377051 0.254141 0.097 Uiso 1 1 calc R U . . .
H6 H 0.3702(13) 0.213(2) 0.3668(6) 0.042(6) Uiso 1 1 d . . . . .
H2 H 0.4090(13) 0.413(2) 0.3383(6) 0.043(6) Uiso 1 1 d . . . . .
H18 H 0.5009(15) -0.007(3) 0.3425(7) 0.061(8) Uiso 1 1 d . . . . .
H7 H 0.4491(13) 0.179(2) 0.3028(6) 0.042(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00A 2.0149(19) . ?
Al01 C00D 2.072(2) . ?
Al01 H6 1.53(2) . ?
Al01 H2 1.51(2) . ?
Al02 C00A 2.025(2) . ?
Al02 C00C 2.058(2) . ?
Al02 H18 1.52(3) . ?
Al02 H7 1.51(2) . ?
N003 C00C 1.356(3) . ?
N003 C00R 1.400(3) . ?
N003 C2 1.473(3) . ?
N004 C00D 1.347(3) . ?
N004 C00L 1.397(3) . ?
N004 C00P 1.482(3) . ?
N005 C00C 1.349(3) . ?
N005 C00V 1.388(3) . ?
N005 C00O 1.481(3) . ?
N006 C00D 1.361(3) . ?
N006 C00I 1.388(3) . ?
N006 C00T 1.481(3) . ?
C7 C00E 1.400(3) . ?
C7 C009 1.417(3) . ?
C7 C00A 1.474(3) . ?
C008 C00H 1.396(3) . ?
C008 C00B 1.422(3) . ?
C008 C00A 1.476(3) . ?
C009 C00F 1.402(3) . ?
C009 C00B 1.444(3) . ?
C00B C00J 1.403(3) . ?
C00E C00G 1.383(3) . ?
C00E H00E 0.9500 . ?
C00F C00K 1.379(3) . ?
C00F H00F 0.9500 . ?
C00G C00K 1.402(3) . ?
C00G H00G 0.9500 . ?
C00H C00N 1.384(3) . ?
C00H H00H 0.9500 . ?
C00I C00L 1.350(4) . ?
C00I C011 1.501(3) . ?
C00J C00M 1.375(3) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C013 1.492(4) . ?
C00M C00N 1.400(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O C00S 1.512(3) . ?
C00O C012 1.519(4) . ?
C00O H00O 1.0000 . ?
C00P C00Y 1.516(4) . ?
C00P C00X 1.517(3) . ?
C00P H00P 1.0000 . ?
C00R C00V 1.351(4) . ?
C00R C00Z 1.504(3) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00T C015 1.507(4) . ?
C00T C00U 1.515(4) . ?
C00T H00T 1.0000 . ?
C00U H00D 0.9800 . ?
C00U H00I 0.9800 . ?
C00U H00L 0.9800 . ?
C00V C014 1.501(4) . ?
C00X H00Q 0.9800 . ?
C00X H00R 0.9800 . ?
C00X H00S 0.9800 . ?
C00Y H00U 0.9800 . ?
C00Y H00V 0.9800 . ?
C00Y H00W 0.9800 . ?
C00Z H00X 0.9800 . ?
C00Z H00Y 0.9800 . ?
C00Z H00Z 0.9800 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.503(4) . ?
C2 H23 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A Al01 C00D 109.62(8) . . ?
C00A Al01 H6 110.8(8) . . ?
C00D Al01 H6 107.7(8) . . ?
C00A Al01 H2 113.3(9) . . ?
C00D Al01 H2 103.8(8) . . ?
H6 Al01 H2 111.3(12) . . ?
C00A Al02 C00C 110.54(8) . . ?
C00A Al02 H18 110.3(10) . . ?
C00C Al02 H18 104.1(10) . . ?
C00A Al02 H7 111.0(9) . . ?
C00C Al02 H7 105.0(9) . . ?
H18 Al02 H7 115.5(13) . . ?
C00C N003 C00R 110.21(18) . . ?
C00C N003 C2 121.72(18) . . ?
C00R N003 C2 128.1(2) . . ?
C00D N004 C00L 111.13(19) . . ?
C00D N004 C00P 121.87(17) . . ?
C00L N004 C00P 126.9(2) . . ?
C00C N005 C00V 110.93(19) . . ?
C00C N005 C00O 121.21(18) . . ?
C00V N005 C00O 127.81(19) . . ?
C00D N006 C00I 110.6(2) . . ?
C00D N006 C00T 121.42(19) . . ?
C00I N006 C00T 127.76(19) . . ?
C00E C7 C009 119.11(17) . . ?
C00E C7 C00A 129.76(17) . . ?
C009 C7 C00A 111.11(17) . . ?
C00H C008 C00B 118.81(18) . . ?
C00H C008 C00A 130.34(18) . . ?
C00B C008 C00A 110.83(17) . . ?
C00F C009 C7 120.33(19) . . ?
C00F C009 C00B 131.96(19) . . ?
C7 C009 C00B 107.67(16) . . ?
C7 C00A C008 102.74(15) . . ?
C7 C00A Al01 115.52(13) . . ?
C008 C00A Al01 115.15(13) . . ?
C7 C00A Al02 112.49(13) . . ?
C008 C00A Al02 115.01(14) . . ?
Al01 C00A Al02 96.56(8) . . ?
C00J C00B C008 120.51(19) . . ?
C00J C00B C009 131.80(19) . . ?
C008 C00B C009 107.65(17) . . ?
N005 C00C N003 105.40(18) . . ?
N005 C00C Al02 123.74(15) . . ?
N003 C00C Al02 129.18(15) . . ?
N004 C00D N006 104.95(18) . . ?
N004 C00D Al01 125.03(14) . . ?
N006 C00D Al01 129.80(17) . . ?
C00G C00E C7 119.94(19) . . ?
C00G C00E H00E 120.0 . . ?
C7 C00E H00E 120.0 . . ?
C00K C00F C009 119.5(2) . . ?
C00K C00F H00F 120.2 . . ?
C009 C00F H00F 120.2 . . ?
C00E C00G C00K 120.7(2) . . ?
C00E C00G H00G 119.7 . . ?
C00K C00G H00G 119.7 . . ?
C00N C00H C008 119.9(2) . . ?
C00N C00H H00H 120.1 . . ?
C008 C00H H00H 120.1 . . ?
C00L C00I N006 107.04(19) . . ?
C00L C00I C011 127.3(3) . . ?
N006 C00I C011 125.7(2) . . ?
C00M C00J C00B 119.5(2) . . ?
C00M C00J H00J 120.3 . . ?
C00B C00J H00J 120.3 . . ?
C00F C00K C00G 120.4(2) . . ?
C00F C00K H00K 119.8 . . ?
C00G C00K H00K 119.8 . . ?
C00I C00L N004 106.2(2) . . ?
C00I C00L C013 128.5(2) . . ?
N004 C00L C013 125.0(2) . . ?
C00J C00M C00N 120.3(2) . . ?
C00J C00M H00M 119.9 . . ?
C00N C00M H00M 119.9 . . ?
C00H C00N C00M 121.1(2) . . ?
C00H C00N H00N 119.5 . . ?
C00M C00N H00N 119.5 . . ?
N005 C00O C00S 112.2(2) . . ?
N005 C00O C012 110.5(2) . . ?
C00S C00O C012 113.3(2) . . ?
N005 C00O H00O 106.8 . . ?
C00S C00O H00O 106.8 . . ?
C012 C00O H00O 106.8 . . ?
N004 C00P C00Y 111.5(2) . . ?
N004 C00P C00X 110.8(2) . . ?
C00Y C00P C00X 115.3(2) . . ?
N004 C00P H00P 106.2 . . ?
C00Y C00P H00P 106.2 . . ?
C00X C00P H00P 106.2 . . ?
C00V C00R N003 106.6(2) . . ?
C00V C00R C00Z 128.7(2) . . ?
N003 C00R C00Z 124.6(2) . . ?
C00O C00S H00A 109.5 . . ?
C00O C00S H00B 109.5 . . ?
H00A C00S H00B 109.5 . . ?
C00O C00S H00C 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
N006 C00T C015 113.0(3) . . ?
N006 C00T C00U 111.7(2) . . ?
C015 C00T C00U 112.5(2) . . ?
N006 C00T H00T 106.4 . . ?
C015 C00T H00T 106.4 . . ?
C00U C00T H00T 106.4 . . ?
C00T C00U H00D 109.5 . . ?
C00T C00U H00I 109.5 . . ?
H00D C00U H00I 109.5 . . ?
C00T C00U H00L 109.5 . . ?
H00D C00U H00L 109.5 . . ?
H00I C00U H00L 109.5 . . ?
C00R C00V N005 106.8(2) . . ?
C00R C00V C014 129.0(3) . . ?
N005 C00V C014 124.2(2) . . ?
C00P C00X H00Q 109.5 . . ?
C00P C00X H00R 109.5 . . ?
H00Q C00X H00R 109.5 . . ?
C00P C00X H00S 109.5 . . ?
H00Q C00X H00S 109.5 . . ?
H00R C00X H00S 109.5 . . ?
C00P C00Y H00U 109.5 . . ?
C00P C00Y H00V 109.5 . . ?
H00U C00Y H00V 109.5 . . ?
C00P C00Y H00W 109.5 . . ?
H00U C00Y H00W 109.5 . . ?
H00V C00Y H00W 109.5 . . ?
C00R C00Z H00X 109.5 . . ?
C00R C00Z H00Y 109.5 . . ?
H00X C00Z H00Y 109.5 . . ?
C00R C00Z H00Z 109.5 . . ?
H00X C00Z H00Z 109.5 . . ?
H00Y C00Z H00Z 109.5 . . ?
C00I C011 H01A 109.5 . . ?
C00I C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00I C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00O C012 H01D 109.5 . . ?
C00O C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00O C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00L C013 H01G 109.5 . . ?
C00L C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00L C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00V C014 H01J 109.5 . . ?
C00V C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C00V C014 H01L 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00T C015 H01M 109.5 . . ?
C00T C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
C00T C015 H01O 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N003 C2 C3 112.1(2) . . ?
N003 C2 C1 111.1(2) . . ?
C3 C2 C1 116.0(2) . . ?
N003 C2 H23 105.6 . . ?
C3 C2 H23 105.6 . . ?
C1 C2 H23 105.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
C00E C7 C009 C00F -1.0(3) . . . . ?
C00A C7 C009 C00F 177.23(18) . . . . ?
C00E C7 C009 C00B -178.80(17) . . . . ?
C00A C7 C009 C00B -0.6(2) . . . . ?
C00E C7 C00A C008 178.2(2) . . . . ?
C009 C7 C00A C008 0.2(2) . . . . ?
C00E C7 C00A Al01 -55.6(3) . . . . ?
C009 C7 C00A Al01 126.37(15) . . . . ?
C00E C7 C00A Al02 53.9(2) . . . . ?
C009 C7 C00A Al02 -124.07(15) . . . . ?
C00H C008 C00A C7 -177.9(2) . . . . ?
C00B C008 C00A C7 0.3(2) . . . . ?
C00H C008 C00A Al01 55.6(3) . . . . ?
C00B C008 C00A Al01 -126.14(15) . . . . ?
C00H C008 C00A Al02 -55.4(3) . . . . ?
C00B C008 C00A Al02 122.87(15) . . . . ?
C00H C008 C00B C00J 0.0(3) . . . . ?
C00A C008 C00B C00J -178.52(18) . . . . ?
C00H C008 C00B C009 177.83(18) . . . . ?
C00A C008 C00B C009 -0.7(2) . . . . ?
C00F C009 C00B C00J 0.8(4) . . . . ?
C7 C009 C00B C00J 178.3(2) . . . . ?
C00F C009 C00B C008 -176.7(2) . . . . ?
C7 C009 C00B C008 0.7(2) . . . . ?
C00V N005 C00C N003 -1.9(3) . . . . ?
C00O N005 C00C N003 175.9(2) . . . . ?
C00V N005 C00C Al02 164.53(17) . . . . ?
C00O N005 C00C Al02 -17.6(3) . . . . ?
C00R N003 C00C N005 1.6(2) . . . . ?
C2 N003 C00C N005 -177.30(19) . . . . ?
C00R N003 C00C Al02 -163.87(17) . . . . ?
C2 N003 C00C Al02 17.3(3) . . . . ?
C00L N004 C00D N006 -0.9(2) . . . . ?
C00P N004 C00D N006 176.31(19) . . . . ?
C00L N004 C00D Al01 174.18(15) . . . . ?
C00P N004 C00D Al01 -8.6(3) . . . . ?
C00I N006 C00D N004 0.1(2) . . . . ?
C00T N006 C00D N004 175.32(19) . . . . ?
C00I N006 C00D Al01 -174.62(15) . . . . ?
C00T N006 C00D Al01 0.6(3) . . . . ?
C009 C7 C00E C00G 0.5(3) . . . . ?
C00A C7 C00E C00G -177.35(19) . . . . ?
C7 C009 C00F C00K 0.7(3) . . . . ?
C00B C009 C00F C00K 177.8(2) . . . . ?
C7 C00E C00G C00K 0.3(3) . . . . ?
C00B C008 C00H C00N 0.2(3) . . . . ?
C00A C008 C00H C00N 178.4(2) . . . . ?
C00D N006 C00I C00L 0.7(2) . . . . ?
C00T N006 C00I C00L -174.1(2) . . . . ?
C00D N006 C00I C011 -178.3(2) . . . . ?
C00T N006 C00I C011 6.8(4) . . . . ?
C008 C00B C00J C00M 0.1(3) . . . . ?
C009 C00B C00J C00M -177.2(2) . . . . ?
C009 C00F C00K C00G 0.2(3) . . . . ?
C00E C00G C00K C00F -0.7(3) . . . . ?
N006 C00I C00L N004 -1.2(2) . . . . ?
C011 C00I C00L N004 177.8(2) . . . . ?
N006 C00I C00L C013 173.4(3) . . . . ?
C011 C00I C00L C013 -7.6(4) . . . . ?
C00D N004 C00L C00I 1.3(2) . . . . ?
C00P N004 C00L C00I -175.7(2) . . . . ?
C00D N004 C00L C013 -173.5(3) . . . . ?
C00P N004 C00L C013 9.5(4) . . . . ?
C00B C00J C00M C00N -0.3(3) . . . . ?
C008 C00H C00N C00M -0.5(4) . . . . ?
C00J C00M C00N C00H 0.5(4) . . . . ?
C00C N005 C00O C00S -117.4(2) . . . . ?
C00V N005 C00O C00S 60.1(3) . . . . ?
C00C N005 C00O C012 115.1(2) . . . . ?
C00V N005 C00O C012 -67.5(3) . . . . ?
C00D N004 C00P C00Y 117.7(2) . . . . ?
C00L N004 C00P C00Y -65.6(3) . . . . ?
C00D N004 C00P C00X -112.4(2) . . . . ?
C00L N004 C00P C00X 64.4(3) . . . . ?
C00C N003 C00R C00V -0.7(3) . . . . ?
C2 N003 C00R C00V 178.1(2) . . . . ?
C00C N003 C00R C00Z 179.0(2) . . . . ?
C2 N003 C00R C00Z -2.2(4) . . . . ?
C00D N006 C00T C015 119.7(2) . . . . ?
C00I N006 C00T C015 -66.0(3) . . . . ?
C00D N006 C00T C00U -112.3(2) . . . . ?
C00I N006 C00T C00U 62.1(3) . . . . ?
N003 C00R C00V N005 -0.5(3) . . . . ?
C00Z C00R C00V N005 179.8(3) . . . . ?
N003 C00R C00V C014 177.5(3) . . . . ?
C00Z C00R C00V C014 -2.2(5) . . . . ?
C00C N005 C00V C00R 1.6(3) . . . . ?
C00O N005 C00V C00R -176.1(2) . . . . ?
C00C N005 C00V C014 -176.6(3) . . . . ?
C00O N005 C00V C014 5.7(4) . . . . ?
C00C N003 C2 C3 120.1(2) . . . . ?
C00R N003 C2 C3 -58.5(3) . . . . ?
C00C N003 C2 C1 -108.3(2) . . . . ?
C00R N003 C2 C1 73.0(3) . . . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_compound_15
_database_code_depnum_ccdc_archive 'CCDC 2328360'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H27 Al N2'
_chemical_formula_sum            'C25 H27 Al N2'
_chemical_formula_weight         382.46

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'
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'

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

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

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

_cell_length_a                   12.2976(2)
_cell_length_b                   11.66710(10)
_cell_length_c                   15.7205(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.158(2)
_cell_angle_gamma                90
_cell_volume                     2155.15(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13081
_cell_measurement_theta_min      4.0380
_cell_measurement_theta_max      79.1260

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22682
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.035
_diffrn_reflns_theta_max         79.834
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4602
_reflns_number_gt                4154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.1801P] 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         4602
_refine_ls_number_parameters     346
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.54465(3) 0.55007(3) 0.21915(3) 0.01939(11) Uani 1 1 d . . . . .
N002 N 0.48013(9) 0.29408(9) 0.19766(7) 0.0193(2) Uani 1 1 d . . . . .
N003 N 0.56368(9) 0.34793(9) 0.10289(7) 0.0189(2) Uani 1 1 d . . . . .
C004 C 0.53077(11) 0.38564(11) 0.17309(9) 0.0192(3) Uani 1 1 d . . . . .
C006 C 0.48040(12) 0.20018(11) 0.14380(9) 0.0218(3) Uani 1 1 d . . . . .
C008 C 0.53395(12) 0.23401(11) 0.08386(9) 0.0218(3) Uani 1 1 d . . . . .
C00C C 0.43588(13) 0.28905(12) 0.27428(9) 0.0247(3) Uani 1 1 d . . . . .
H00A H 0.472230 0.225666 0.313244 0.037 Uiso 1 1 calc R U . . .
H00B H 0.353403 0.276755 0.253621 0.037 Uiso 1 1 calc R U . . .
H00C H 0.452338 0.361349 0.307323 0.037 Uiso 1 1 calc R U . . .
C00D C 0.63133(12) 0.41412(12) 0.05764(9) 0.0244(3) Uani 1 1 d . . . . .
H00D H 0.603796 0.399267 -0.006514 0.037 Uiso 1 1 calc R U . . .
H00E H 0.711414 0.391397 0.080439 0.037 Uiso 1 1 calc R U . . .
H00F H 0.624060 0.496018 0.068716 0.037 Uiso 1 1 calc R U . . .
C00F C 0.55937(14) 0.16905(12) 0.01041(10) 0.0277(3) Uani 1 1 d . . . . .
H00G H 0.524727 0.092779 0.005792 0.042 Uiso 1 1 calc R U . . .
H00H H 0.641952 0.161317 0.022919 0.042 Uiso 1 1 calc R U . . .
H00I H 0.528148 0.210324 -0.045823 0.042 Uiso 1 1 calc R U . . .
C00J C 0.42721(14) 0.08864(12) 0.15485(11) 0.0298(3) Uani 1 1 d . . . . .
H00J H 0.436121 0.034397 0.109779 0.045 Uiso 1 1 calc R U . . .
H00K H 0.346073 0.100238 0.147693 0.045 Uiso 1 1 calc R U . . .
H00L H 0.464451 0.057911 0.214348 0.045 Uiso 1 1 calc R U . . .
C1_1 C 0.4169(9) 0.5887(6) 0.2627(6) 0.0247(18) Uani 0.434(16) 1 d DG U P A 1
H1_1 H 0.405616 0.536444 0.309842 0.030 Uiso 0.434(16) 1 calc R U P A 1
C2_1 C 0.4463(8) 0.7085(7) 0.2916(5) 0.0246(14) Uani 0.434(16) 1 d D U P A 1
H2_1 H 0.501559 0.729898 0.345516 0.029 Uiso 0.434(16) 1 calc R U P A 1
C3_1 C 0.3837(8) 0.7836(5) 0.2309(6) 0.0254(14) Uani 0.434(16) 1 d D U P A 1
H3_1 H 0.392610 0.864481 0.233207 0.030 Uiso 0.434(16) 1 calc R U P A 1
C4_1 C 0.3017(8) 0.7213(4) 0.1625(6) 0.0254(14) Uani 0.434(16) 1 d D U P A 1
C5_1 C 0.2161(8) 0.7572(7) 0.0863(5) 0.0290(14) Uani 0.434(16) 1 d D U P A 1
H5_1 H 0.208567 0.835845 0.069987 0.035 Uiso 0.434(16) 1 calc R U P A 1
C6_1 C 0.1434(7) 0.6770(9) 0.0355(4) 0.0310(15) Uani 0.434(16) 1 d D U P A 1
H6_1 H 0.083753 0.701171 -0.014864 0.037 Uiso 0.434(16) 1 calc R U P A 1
C7_1 C 0.1557(8) 0.5607(8) 0.0569(6) 0.0344(16) Uani 0.434(16) 1 d D U P A 1
H7_1 H 0.104573 0.506889 0.020663 0.041 Uiso 0.434(16) 1 calc R U P A 1
C8_1 C 0.2418(12) 0.5226(6) 0.1304(9) 0.0292(17) Uani 0.434(16) 1 d D U P A 1
H8_1 H 0.250088 0.443256 0.144292 0.035 Uiso 0.434(16) 1 calc R U P A 1
C9_1 C 0.3159(11) 0.6027(4) 0.1836(7) 0.0234(16) Uani 0.434(16) 1 d D U P A 1
C1_11 C 0.4045(6) 0.6026(5) 0.2623(4) 0.0170(10) Uani 0.566(16) 1 d D U P A 2
H1A_11 H 0.394550 0.559392 0.314459 0.020 Uiso 0.566(16) 1 calc R U P A 2
C2_11 C 0.4255(6) 0.7270(5) 0.2770(4) 0.0241(11) Uani 0.566(16) 1 d D U P A 2
H2A_11 H 0.479547 0.759330 0.327440 0.029 Uiso 0.566(16) 1 calc R U P A 2
C3_11 C 0.3575(6) 0.7887(4) 0.2088(5) 0.0254(10) Uani 0.566(16) 1 d D U P A 2
H3A_11 H 0.359729 0.869541 0.202535 0.031 Uiso 0.566(16) 1 calc R U P A 2
C4_11 C 0.2816(6) 0.7124(3) 0.1476(4) 0.0230(10) Uani 0.566(16) 1 d D U P A 2
C5_11 C 0.1915(6) 0.7324(5) 0.0698(4) 0.0252(10) Uani 0.566(16) 1 d D U P A 2
H5A_11 H 0.175655 0.807816 0.046729 0.030 Uiso 0.566(16) 1 calc R U P A 2
C6_11 C 0.1265(5) 0.6415(6) 0.0277(4) 0.0270(10) Uani 0.566(16) 1 d D U P A 2
H6A_11 H 0.065075 0.654710 -0.024450 0.032 Uiso 0.566(16) 1 calc R U P A 2
C7_11 C 0.1493(6) 0.5301(5) 0.0603(4) 0.0272(10) Uani 0.566(16) 1 d D U P A 2
H7A_11 H 0.103021 0.468680 0.030226 0.033 Uiso 0.566(16) 1 calc R U P A 2
C8_11 C 0.2390(9) 0.5077(4) 0.1363(6) 0.0239(12) Uani 0.566(16) 1 d D U P A 2
H8A_11 H 0.254903 0.431506 0.157575 0.029 Uiso 0.566(16) 1 calc R U P A 2
C9_11 C 0.3053(8) 0.5990(3) 0.1809(5) 0.0205(12) Uani 0.566(16) 1 d D U P A 2
C1_2 C 0.69243(13) 0.56180(13) 0.32139(10) 0.0272(3) Uani 1 1 d . . . . .
H1_2 H 0.708995 0.640023 0.348088 0.033 Uiso 1 1 calc R U . . .
C2_2 C 0.77752(13) 0.51841(15) 0.28031(10) 0.0327(3) Uani 1 1 d . . . . .
H2_2 H 0.807223 0.561046 0.240718 0.039 Uiso 1 1 calc R U . . .
C3_2 C 0.80773(13) 0.40940(15) 0.30664(11) 0.0323(3) Uani 1 1 d . . . . .
H3_2 H 0.857259 0.362247 0.285557 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.75212(12) 0.37683(13) 0.37207(10) 0.0257(3) Uani 1 1 d . . . . .
C5_2 C 0.75523(13) 0.27580(14) 0.42081(11) 0.0309(3) Uani 1 1 d . . . . .
H5_2 H 0.797302 0.211412 0.411050 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.69656(14) 0.27081(14) 0.48313(11) 0.0339(3) Uani 1 1 d . . . . .
H6_2 H 0.699227 0.202761 0.516868 0.041 Uiso 1 1 calc R U . . .
C7_2 C 0.63322(13) 0.36445(15) 0.49736(10) 0.0313(3) Uani 1 1 d . . . . .
H7_2 H 0.594055 0.359539 0.541063 0.038 Uiso 1 1 calc R U . . .
C8_2 C 0.62689(13) 0.46431(13) 0.44851(9) 0.0266(3) Uani 1 1 d . . . . .
H8_2 H 0.582945 0.527353 0.457975 0.032 Uiso 1 1 calc R U . . .
C9_2 C 0.68601(12) 0.47124(12) 0.38501(9) 0.0232(3) Uani 1 1 d . . . . .
H1 H 0.5458(15) 0.6296(15) 0.1415(12) 0.031(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C1_1 1.943(14) . ?
Al01 C004 2.0397(14) . ?
Al01 C1_2 2.0448(15) . ?
Al01 C1_11 2.120(9) . ?
Al01 H1 1.536(18) . ?
N002 C004 1.3491(17) . ?
N002 C006 1.3853(17) . ?
N002 C00C 1.4618(17) . ?
N003 C004 1.3561(17) . ?
N003 C008 1.3875(17) . ?
N003 C00D 1.4641(17) . ?
C006 C008 1.3577(19) . ?
C006 C00J 1.4894(19) . ?
C008 C00F 1.4895(19) . ?
C00C H00A 0.9800 . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C00D H00D 0.9800 . ?
C00D H00E 0.9800 . ?
C00D H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00J H00L 0.9800 . ?
C1_1 C2_1 1.481(3) . ?
C1_1 C9_1 1.486(3) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.355(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.435(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.406(4) . ?
C4_1 C9_1 1.421(2) . ?
C5_1 C6_1 1.375(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.395(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.390(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.398(3) . ?
C8_1 H8_1 0.9500 . ?
C1_11 C2_11 1.481(3) . ?
C1_11 C9_11 1.486(3) . ?
C1_11 H1A_11 1.0000 . ?
C2_11 C3_11 1.355(4) . ?
C2_11 H2A_11 0.9500 . ?
C3_11 C4_11 1.435(4) . ?
C3_11 H3A_11 0.9500 . ?
C4_11 C5_11 1.406(4) . ?
C4_11 C9_11 1.421(2) . ?
C5_11 C6_11 1.375(4) . ?
C5_11 H5A_11 0.9500 . ?
C6_11 C7_11 1.395(4) . ?
C6_11 H6A_11 0.9500 . ?
C7_11 C8_11 1.390(3) . ?
C7_11 H7A_11 0.9500 . ?
C8_11 C9_11 1.398(3) . ?
C8_11 H8A_11 0.9500 . ?
C1_2 C2_2 1.472(2) . ?
C1_2 C9_2 1.473(2) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.355(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.444(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.400(2) . ?
C4_2 C9_2 1.419(2) . ?
C5_2 C6_2 1.379(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.398(2) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.385(2) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.400(2) . ?
C8_2 H8_2 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 Al01 C004 110.6(2) . . ?
C1_1 Al01 C1_2 109.31(19) . . ?
C004 Al01 C1_2 107.70(6) . . ?
C004 Al01 C1_11 113.23(15) . . ?
C1_2 Al01 C1_11 110.30(13) . . ?
C1_1 Al01 H1 109.8(7) . . ?
C004 Al01 H1 107.8(7) . . ?
C1_2 Al01 H1 111.7(7) . . ?
C1_11 Al01 H1 106.2(7) . . ?
C004 N002 C006 111.51(11) . . ?
C004 N002 C00C 125.68(11) . . ?
C006 N002 C00C 122.71(11) . . ?
C004 N003 C008 111.30(11) . . ?
C004 N003 C00D 124.96(11) . . ?
C008 N003 C00D 123.51(11) . . ?
N002 C004 N003 104.47(11) . . ?
N002 C004 Al01 129.82(10) . . ?
N003 C004 Al01 125.47(9) . . ?
C008 C006 N002 106.46(12) . . ?
C008 C006 C00J 130.88(13) . . ?
N002 C006 C00J 122.64(12) . . ?
C006 C008 N003 106.25(12) . . ?
C006 C008 C00F 130.23(13) . . ?
N003 C008 C00F 123.52(12) . . ?
N002 C00C H00A 109.5 . . ?
N002 C00C H00B 109.5 . . ?
H00A C00C H00B 109.5 . . ?
N002 C00C H00C 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
N003 C00D H00D 109.5 . . ?
N003 C00D H00E 109.5 . . ?
H00D C00D H00E 109.5 . . ?
N003 C00D H00F 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
C008 C00F H00G 109.5 . . ?
C008 C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
C008 C00F H00I 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
C006 C00J H00J 109.5 . . ?
C006 C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C006 C00J H00L 109.5 . . ?
H00J C00J H00L 109.5 . . ?
H00K C00J H00L 109.5 . . ?
C2_1 C1_1 C9_1 102.8(2) . . ?
C2_1 C1_1 Al01 100.2(6) . . ?
C9_1 C1_1 Al01 107.1(8) . . ?
C2_1 C1_1 H1_1 115.0 . . ?
C9_1 C1_1 H1_1 115.0 . . ?
Al01 C1_1 H1_1 115.0 . . ?
C3_1 C2_1 C1_1 110.9(2) . . ?
C3_1 C2_1 H2_1 124.5 . . ?
C1_1 C2_1 H2_1 124.5 . . ?
C2_1 C3_1 C4_1 109.15(18) . . ?
C2_1 C3_1 H3_1 125.4 . . ?
C4_1 C3_1 H3_1 125.4 . . ?
C5_1 C4_1 C9_1 119.9(3) . . ?
C5_1 C4_1 C3_1 132.2(3) . . ?
C9_1 C4_1 C3_1 107.9(2) . . ?
C6_1 C5_1 C4_1 119.2(2) . . ?
C6_1 C5_1 H5_1 120.4 . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C5_1 C6_1 C7_1 121.1(2) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C7_1 C6_1 H6_1 119.4 . . ?
C8_1 C7_1 C6_1 120.9(3) . . ?
C8_1 C7_1 H7_1 119.6 . . ?
C6_1 C7_1 H7_1 119.6 . . ?
C7_1 C8_1 C9_1 119.1(2) . . ?
C7_1 C8_1 H8_1 120.5 . . ?
C9_1 C8_1 H8_1 120.5 . . ?
C8_1 C9_1 C4_1 119.9(2) . . ?
C8_1 C9_1 C1_1 131.6(2) . . ?
C4_1 C9_1 C1_1 108.5(2) . . ?
C2_11 C1_11 C9_11 102.9(2) . . ?
C2_11 C1_11 Al01 102.2(4) . . ?
C9_11 C1_11 Al01 104.7(5) . . ?
C2_11 C1_11 H1A_11 115.1 . . ?
C9_11 C1_11 H1A_11 115.1 . . ?
Al01 C1_11 H1A_11 115.1 . . ?
C3_11 C2_11 C1_11 111.0(2) . . ?
C3_11 C2_11 H2A_11 124.5 . . ?
C1_11 C2_11 H2A_11 124.5 . . ?
C2_11 C3_11 C4_11 109.18(17) . . ?
C2_11 C3_11 H3A_11 125.4 . . ?
C4_11 C3_11 H3A_11 125.4 . . ?
C5_11 C4_11 C9_11 119.9(3) . . ?
C5_11 C4_11 C3_11 132.0(2) . . ?
C9_11 C4_11 C3_11 107.9(2) . . ?
C6_11 C5_11 C4_11 119.2(2) . . ?
C6_11 C5_11 H5A_11 120.4 . . ?
C4_11 C5_11 H5A_11 120.4 . . ?
C5_11 C6_11 C7_11 121.1(2) . . ?
C5_11 C6_11 H6A_11 119.4 . . ?
C7_11 C6_11 H6A_11 119.4 . . ?
C8_11 C7_11 C6_11 120.9(3) . . ?
C8_11 C7_11 H7A_11 119.6 . . ?
C6_11 C7_11 H7A_11 119.6 . . ?
C7_11 C8_11 C9_11 119.0(2) . . ?
C7_11 C8_11 H8A_11 120.5 . . ?
C9_11 C8_11 H8A_11 120.5 . . ?
C8_11 C9_11 C4_11 119.9(2) . . ?
C8_11 C9_11 C1_11 131.51(18) . . ?
C4_11 C9_11 C1_11 108.6(2) . . ?
C2_2 C1_2 C9_2 103.80(13) . . ?
C2_2 C1_2 Al01 102.36(10) . . ?
C9_2 C1_2 Al01 105.81(9) . . ?
C2_2 C1_2 H1_2 114.5 . . ?
C9_2 C1_2 H1_2 114.5 . . ?
Al01 C1_2 H1_2 114.5 . . ?
C3_2 C2_2 C1_2 110.80(14) . . ?
C3_2 C2_2 H2_2 124.6 . . ?
C1_2 C2_2 H2_2 124.6 . . ?
C2_2 C3_2 C4_2 108.65(14) . . ?
C2_2 C3_2 H3_2 125.7 . . ?
C4_2 C3_2 H3_2 125.7 . . ?
C5_2 C4_2 C9_2 119.95(14) . . ?
C5_2 C4_2 C3_2 132.00(14) . . ?
C9_2 C4_2 C3_2 108.04(13) . . ?
C6_2 C5_2 C4_2 119.27(14) . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C7_2 120.93(15) . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C7_2 C6_2 H6_2 119.5 . . ?
C8_2 C7_2 C6_2 120.78(14) . . ?
C8_2 C7_2 H7_2 119.6 . . ?
C6_2 C7_2 H7_2 119.6 . . ?
C7_2 C8_2 C9_2 119.20(14) . . ?
C7_2 C8_2 H8_2 120.4 . . ?
C9_2 C8_2 H8_2 120.4 . . ?
C8_2 C9_2 C4_2 119.84(13) . . ?
C8_2 C9_2 C1_2 131.97(14) . . ?
C4_2 C9_2 C1_2 108.16(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
C006 N002 C004 N003 -0.28(15) . . . . ?
C00C N002 C004 N003 176.14(12) . . . . ?
C006 N002 C004 Al01 174.25(10) . . . . ?
C00C N002 C004 Al01 -9.3(2) . . . . ?
C008 N003 C004 N002 -0.03(15) . . . . ?
C00D N003 C004 N002 -174.59(12) . . . . ?
C008 N003 C004 Al01 -174.87(9) . . . . ?
C00D N003 C004 Al01 10.56(19) . . . . ?
C004 N002 C006 C008 0.49(16) . . . . ?
C00C N002 C006 C008 -176.06(12) . . . . ?
C004 N002 C006 C00J -178.37(13) . . . . ?
C00C N002 C006 C00J 5.1(2) . . . . ?
N002 C006 C008 N003 -0.47(15) . . . . ?
C00J C006 C008 N003 178.26(14) . . . . ?
N002 C006 C008 C00F 179.66(14) . . . . ?
C00J C006 C008 C00F -1.6(3) . . . . ?
C004 N003 C008 C006 0.32(15) . . . . ?
C00D N003 C008 C006 174.98(12) . . . . ?
C004 N003 C008 C00F -179.80(13) . . . . ?
C00D N003 C008 C00F -5.1(2) . . . . ?
C9_1 C1_1 C2_1 C3_1 -8.5(10) . . . . ?
Al01 C1_1 C2_1 C3_1 101.8(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 5.5(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 178.6(10) . . . . ?
C2_1 C3_1 C4_1 C9_1 0.1(11) . . . . ?
C9_1 C4_1 C5_1 C6_1 3.3(13) . . . . ?
C3_1 C4_1 C5_1 C6_1 -175.0(9) . . . . ?
C4_1 C5_1 C6_1 C7_1 -2.2(12) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.3(16) . . . . ?
C6_1 C7_1 C8_1 C9_1 1(2) . . . . ?
C7_1 C8_1 C9_1 C4_1 1(2) . . . . ?
C7_1 C8_1 C9_1 C1_1 -177.2(14) . . . . ?
C5_1 C4_1 C9_1 C8_1 -2.6(19) . . . . ?
C3_1 C4_1 C9_1 C8_1 176.1(15) . . . . ?
C5_1 C4_1 C9_1 C1_1 175.8(10) . . . . ?
C3_1 C4_1 C9_1 C1_1 -5.5(12) . . . . ?
C2_1 C1_1 C9_1 C8_1 -173.6(19) . . . . ?
Al01 C1_1 C9_1 C8_1 81.3(19) . . . . ?
C2_1 C1_1 C9_1 C4_1 8.3(11) . . . . ?
Al01 C1_1 C9_1 C4_1 -96.8(10) . . . . ?
C9_11 C1_11 C2_11 C3_11 -6.1(7) . . . . ?
Al01 C1_11 C2_11 C3_11 102.3(5) . . . . ?
C1_11 C2_11 C3_11 C4_11 4.0(7) . . . . ?
C2_11 C3_11 C4_11 C5_11 176.0(7) . . . . ?
C2_11 C3_11 C4_11 C9_11 0.0(8) . . . . ?
C9_11 C4_11 C5_11 C6_11 0.8(9) . . . . ?
C3_11 C4_11 C5_11 C6_11 -174.8(7) . . . . ?
C4_11 C5_11 C6_11 C7_11 -0.6(8) . . . . ?
C5_11 C6_11 C7_11 C8_11 -0.3(11) . . . . ?
C6_11 C7_11 C8_11 C9_11 1.1(16) . . . . ?
C7_11 C8_11 C9_11 C4_11 -0.9(18) . . . . ?
C7_11 C8_11 C9_11 C1_11 179.7(10) . . . . ?
C5_11 C4_11 C9_11 C8_11 0.0(14) . . . . ?
C3_11 C4_11 C9_11 C8_11 176.5(11) . . . . ?
C5_11 C4_11 C9_11 C1_11 179.5(7) . . . . ?
C3_11 C4_11 C9_11 C1_11 -4.0(9) . . . . ?
C2_11 C1_11 C9_11 C8_11 -174.6(14) . . . . ?
Al01 C1_11 C9_11 C8_11 78.9(14) . . . . ?
C2_11 C1_11 C9_11 C4_11 6.0(8) . . . . ?
Al01 C1_11 C9_11 C4_11 -100.6(7) . . . . ?
C9_2 C1_2 C2_2 C3_2 7.21(16) . . . . ?
Al01 C1_2 C2_2 C3_2 -102.73(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 -4.61(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 -179.02(16) . . . . ?
C2_2 C3_2 C4_2 C9_2 -0.06(17) . . . . ?
C9_2 C4_2 C5_2 C6_2 -2.1(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 176.77(16) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.8(2) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.7(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.8(2) . . . . ?
C7_2 C8_2 C9_2 C4_2 -0.5(2) . . . . ?
C7_2 C8_2 C9_2 C1_2 177.21(14) . . . . ?
C5_2 C4_2 C9_2 C8_2 2.0(2) . . . . ?
C3_2 C4_2 C9_2 C8_2 -177.13(13) . . . . ?
C5_2 C4_2 C9_2 C1_2 -176.26(13) . . . . ?
C3_2 C4_2 C9_2 C1_2 4.63(16) . . . . ?
C2_2 C1_2 C9_2 C8_2 175.03(15) . . . . ?
Al01 C1_2 C9_2 C8_2 -77.59(17) . . . . ?
C2_2 C1_2 C9_2 C4_2 -7.03(15) . . . . ?
Al01 C1_2 C9_2 C4_2 100.35(11) . . . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_compound_22
_database_code_depnum_ccdc_archive 'CCDC 2328356'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H54 Al2 N4, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H61 Al2 N4'
_chemical_formula_weight         687.91

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'
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'

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

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

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

_cell_length_a                   13.53080(10)
_cell_length_b                   14.21250(10)
_cell_length_c                   21.8135(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.1080(10)
_cell_angle_gamma                90
_cell_volume                     4162.64(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29178
_cell_measurement_theta_min      3.6730
_cell_measurement_theta_max      79.5110

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.63469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            43459
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         80.074
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8875
_reflns_number_gt                8029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+2.1465P] 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         8875
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.37112(3) 0.22902(3) 0.54323(2) 0.02253(13) Uani 1 1 d . . . . .
Al02 Al 0.25486(3) 0.37346(3) 0.51553(2) 0.02310(13) Uani 1 1 d . . . . .
N003 N 0.57949(10) 0.15175(9) 0.53628(6) 0.0222(3) Uani 1 1 d . . . . .
N004 N 0.21503(10) 0.56282(10) 0.45262(6) 0.0241(3) Uani 1 1 d . . . . .
N005 N 0.54517(10) 0.15139(10) 0.63038(6) 0.0253(3) Uani 1 1 d . . . . .
N006 N 0.17666(10) 0.56493(10) 0.54559(6) 0.0247(3) Uani 1 1 d . . . . .
C007 C 0.22481(11) 0.51381(11) 0.50622(7) 0.0240(3) Uani 1 1 d . . . . .
C008 C 0.36573(12) 0.32071(11) 0.47110(7) 0.0233(3) Uani 1 1 d . . . . .
C009 C 0.56447(12) 0.16660(11) 0.46837(7) 0.0232(3) Uani 1 1 d . . . . .
H009 H 0.512325 0.216448 0.460286 0.028 Uiso 1 1 calc R U . . .
C00A C 0.63578(13) 0.10494(12) 0.63065(8) 0.0274(3) Uani 1 1 d . . . . .
C00B C 0.51044(12) 0.17929(11) 0.57233(7) 0.0230(3) Uani 1 1 d . . . . .
C00C C 0.65713(12) 0.10455(11) 0.57148(8) 0.0255(3) Uani 1 1 d . . . . .
C00D C 0.31551(12) 0.32385(12) 0.59953(7) 0.0250(3) Uani 1 1 d . . . . .
C00E C 0.35198(12) 0.29016(12) 0.40671(7) 0.0256(3) Uani 1 1 d . . . . .
C00F C 0.45247(12) 0.38298(11) 0.47393(8) 0.0255(3) Uani 1 1 d . . . . .
H00F H 0.481031 0.414391 0.510312 0.031 Uiso 1 1 calc R U . . .
C00G C 0.25117(12) 0.30331(12) 0.64697(8) 0.0262(3) Uani 1 1 d . . . . .
C00H C 0.42580(13) 0.33296(12) 0.37454(8) 0.0294(4) Uani 1 1 d . . . . .
C00I C 0.28619(13) 0.35316(13) 0.70233(8) 0.0296(4) Uani 1 1 d . . . . .
C00J C 0.15692(12) 0.64282(12) 0.45761(8) 0.0272(3) Uani 1 1 d . . . . .
C00K C 0.13346(12) 0.64427(12) 0.51630(8) 0.0272(3) Uani 1 1 d . . . . .
C00L C 0.48736(13) 0.39046(12) 0.41795(8) 0.0298(4) Uani 1 1 d . . . . .
H00L H 0.542613 0.427208 0.409278 0.036 Uiso 1 1 calc R U . . .
C00M C 0.39070(12) 0.38717(12) 0.63155(8) 0.0273(3) Uani 1 1 d . . . . .
H00M H 0.444583 0.413142 0.613099 0.033 Uiso 1 1 calc R U . . .
C00N C 0.26277(12) 0.52960(13) 0.39871(7) 0.0265(3) Uani 1 1 d . . . . .
H00N H 0.311941 0.480252 0.414803 0.032 Uiso 1 1 calc R U . . .
C00O C 0.17324(13) 0.53343(12) 0.61017(8) 0.0278(3) Uani 1 1 d . . . . .
H00O H 0.216828 0.476524 0.616169 0.033 Uiso 1 1 calc R U . . .
C00P C 0.37400(13) 0.40424(13) 0.69091(8) 0.0316(4) Uani 1 1 d . . . . .
H00P H 0.413461 0.443097 0.719740 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.28310(14) 0.22808(13) 0.37502(8) 0.0326(4) Uani 1 1 d . . . . .
H00Q H 0.233280 0.199151 0.395712 0.039 Uiso 1 1 calc R U . . .
C00R C 0.48533(14) 0.16510(13) 0.68266(8) 0.0301(4) Uani 1 1 d . . . . .
H00R H 0.430122 0.209333 0.667634 0.036 Uiso 1 1 calc R U . . .
C00S C 0.65675(13) 0.20381(14) 0.44316(9) 0.0339(4) Uani 1 1 d . . . . .
H00A H 0.638547 0.226546 0.400857 0.051 Uiso 1 1 calc R U . . .
H00B H 0.705956 0.153211 0.443148 0.051 Uiso 1 1 calc R U . . .
H00C H 0.685236 0.255644 0.469225 0.051 Uiso 1 1 calc R U . . .
C00T C 0.16528(13) 0.24812(13) 0.64512(8) 0.0307(4) Uani 1 1 d . . . . .
H00T H 0.141675 0.213950 0.608814 0.037 Uiso 1 1 calc R U . . .
C00U C 0.74359(13) 0.05980(13) 0.54626(9) 0.0321(4) Uani 1 1 d . . . . .
H00D H 0.719244 0.019710 0.511049 0.048 Uiso 1 1 calc R U . . .
H00E H 0.781220 0.021501 0.578461 0.048 Uiso 1 1 calc R U . . .
H00G H 0.786976 0.108839 0.532734 0.048 Uiso 1 1 calc R U . . .
C00V C 0.12652(14) 0.71026(13) 0.40593(9) 0.0345(4) Uani 1 1 d . . . . .
H00H H 0.099990 0.675125 0.368854 0.052 Uiso 1 1 calc R U . . .
H00I H 0.184531 0.746986 0.397305 0.052 Uiso 1 1 calc R U . . .
H00J H 0.075154 0.752802 0.417813 0.052 Uiso 1 1 calc R U . . .
C00W C 0.52244(15) 0.07885(13) 0.43496(8) 0.0337(4) Uani 1 1 d . . . . .
H00K H 0.507366 0.092215 0.390715 0.051 Uiso 1 1 calc R U . . .
H00S H 0.461332 0.059801 0.451474 0.051 Uiso 1 1 calc R U . . .
H00U H 0.571496 0.027934 0.441135 0.051 Uiso 1 1 calc R U . . .
C00X C 0.07574(13) 0.71686(13) 0.54620(9) 0.0340(4) Uani 1 1 d . . . . .
H00V H 0.046792 0.761868 0.514973 0.051 Uiso 1 1 calc R U . . .
H00W H 0.120175 0.750115 0.577907 0.051 Uiso 1 1 calc R U . . .
H00X H 0.022324 0.686291 0.565351 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.28851(17) 0.20940(15) 0.31323(9) 0.0428(5) Uani 1 1 d . . . . .
H00Y H 0.242235 0.167028 0.291696 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.11484(14) 0.24358(15) 0.69661(9) 0.0375(4) Uani 1 1 d . . . . .
H00Z H 0.056743 0.205750 0.695382 0.045 Uiso 1 1 calc R U . . .
C010 C 0.18850(14) 0.48149(16) 0.35096(9) 0.0375(4) Uani 1 1 d . . . . .
H01A H 0.141171 0.528098 0.331585 0.056 Uiso 1 1 calc R U . . .
H01B H 0.152384 0.433005 0.371123 0.056 Uiso 1 1 calc R U . . .
H01C H 0.223980 0.452316 0.319331 0.056 Uiso 1 1 calc R U . . .
C011 C 0.23333(15) 0.34820(15) 0.75384(8) 0.0371(4) Uani 1 1 d . . . . .
H011 H 0.255933 0.381792 0.790567 0.045 Uiso 1 1 calc R U . . .
C012 C 0.32244(14) 0.60697(15) 0.37167(9) 0.0376(4) Uani 1 1 d . . . . .
H01D H 0.368333 0.578697 0.345514 0.056 Uiso 1 1 calc R U . . .
H01E H 0.360488 0.642217 0.405296 0.056 Uiso 1 1 calc R U . . .
H01F H 0.276838 0.649713 0.346843 0.056 Uiso 1 1 calc R U . . .
C013 C 0.21804(16) 0.60594(14) 0.65675(9) 0.0369(4) Uani 1 1 d . . . . .
H01G H 0.282026 0.627535 0.645258 0.055 Uiso 1 1 calc R U . . .
H01H H 0.228391 0.577472 0.697961 0.055 Uiso 1 1 calc R U . . .
H01I H 0.172577 0.659568 0.657059 0.055 Uiso 1 1 calc R U . . .
C014 C 0.14817(15) 0.29391(16) 0.75040(9) 0.0402(5) Uani 1 1 d . . . . .
H014 H 0.111806 0.290671 0.784902 0.048 Uiso 1 1 calc R U . . .
C015 C 0.42917(17) 0.31359(15) 0.31173(9) 0.0411(5) Uani 1 1 d . . . . .
H015 H 0.477769 0.342621 0.290082 0.049 Uiso 1 1 calc R U . . .
C016 C 0.69520(15) 0.06323(14) 0.68641(8) 0.0369(4) Uani 1 1 d . . . . .
H01J H 0.749593 0.025346 0.673612 0.055 Uiso 1 1 calc R U . . .
H01K H 0.652061 0.023221 0.708274 0.055 Uiso 1 1 calc R U . . .
H01L H 0.722884 0.113786 0.713890 0.055 Uiso 1 1 calc R U . . .
C017 C 0.54474(16) 0.21188(15) 0.73820(9) 0.0391(4) Uani 1 1 d . . . . .
H01M H 0.581745 0.265480 0.724316 0.059 Uiso 1 1 calc R U . . .
H01N H 0.591560 0.166359 0.759347 0.059 Uiso 1 1 calc R U . . .
H01O H 0.499164 0.233935 0.766723 0.059 Uiso 1 1 calc R U . . .
C018 C 0.36096(18) 0.25188(17) 0.28202(9) 0.0470(5) Uani 1 1 d . . . . .
H018 H 0.363126 0.237923 0.239621 0.056 Uiso 1 1 calc R U . . .
C019 C 0.43645(19) 0.07329(16) 0.69863(10) 0.0468(5) Uani 1 1 d . . . . .
H01P H 0.396535 0.048276 0.661669 0.070 Uiso 1 1 calc R U . . .
H01Q H 0.393327 0.084897 0.730770 0.070 Uiso 1 1 calc R U . . .
H01R H 0.488032 0.027601 0.713737 0.070 Uiso 1 1 calc R U . . .
C01A C 0.06955(15) 0.50169(17) 0.62066(11) 0.0441(5) Uani 1 1 d . . . . .
H01S H 0.025773 0.556622 0.620668 0.066 Uiso 1 1 calc R U . . .
H01T H 0.072728 0.469370 0.660538 0.066 Uiso 1 1 calc R U . . .
H01U H 0.043209 0.458594 0.587541 0.066 Uiso 1 1 calc R U . . .
C01B C 0.0327(2) 1.03153(19) 0.52411(16) 0.0698(8) Uani 1 1 d . . . . .
H01V H 0.087493 1.058820 0.503657 0.084 Uiso 1 1 calc R U . . .
H01W H -0.008816 1.084373 0.535752 0.084 Uiso 1 1 calc R U . . .
C01C C 0.0771(2) 0.9836(2) 0.58166(15) 0.0707(8) Uani 1 1 d . . . . .
H01X H 0.117807 1.030279 0.607296 0.085 Uiso 1 1 calc R U . . .
H01Y H 0.123011 0.934321 0.570021 0.085 Uiso 1 1 calc R U . . .
C01D C 0.0053(3) 0.9377(3) 0.62208(18) 0.0931(12) Uani 1 1 d . . . . .
H01Z H -0.042608 0.898299 0.596256 0.140 Uiso 1 1 calc R U . . .
H010 H -0.030378 0.986721 0.641990 0.140 Uiso 1 1 calc R U . . .
H012 H 0.043181 0.898624 0.653771 0.140 Uiso 1 1 calc R U . . .
H11 H 0.3064(17) 0.1456(17) 0.5315(10) 0.037(6) Uiso 1 1 d . . . . .
H10 H 0.1551(18) 0.3298(18) 0.4945(11) 0.045(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00D 2.0296(17) . ?
Al01 C008 2.0374(16) . ?
Al01 C00B 2.0396(17) . ?
Al01 Al02 2.6112(7) . ?
Al01 H11 1.48(2) . ?
Al02 C008 2.0277(16) . ?
Al02 C00D 2.0385(17) . ?
Al02 C007 2.0409(17) . ?
Al02 H10 1.50(2) . ?
N003 C00B 1.351(2) . ?
N003 C00C 1.394(2) . ?
N003 C009 1.485(2) . ?
N004 C007 1.353(2) . ?
N004 C00J 1.394(2) . ?
N004 C00N 1.487(2) . ?
N005 C00B 1.354(2) . ?
N005 C00A 1.392(2) . ?
N005 C00R 1.491(2) . ?
N006 C007 1.352(2) . ?
N006 C00K 1.389(2) . ?
N006 C00O 1.484(2) . ?
C008 C00E 1.460(2) . ?
C008 C00F 1.465(2) . ?
C009 C00W 1.519(2) . ?
C009 C00S 1.520(2) . ?
C009 H009 1.0000 . ?
C00A C00C 1.357(2) . ?
C00A C016 1.495(2) . ?
C00C C00U 1.495(2) . ?
C00D C00G 1.462(2) . ?
C00D C00M 1.469(2) . ?
C00E C00Q 1.402(2) . ?
C00E C00H 1.426(2) . ?
C00F C00L 1.367(2) . ?
C00F H00F 0.9500 . ?
C00G C00T 1.398(2) . ?
C00G C00I 1.429(2) . ?
C00H C015 1.404(3) . ?
C00H C00L 1.436(3) . ?
C00I C011 1.406(2) . ?
C00I C00P 1.440(3) . ?
C00J C00K 1.357(3) . ?
C00J C00V 1.498(2) . ?
C00K C00X 1.492(2) . ?
C00L H00L 0.9500 . ?
C00M C00P 1.363(2) . ?
C00M H00M 0.9500 . ?
C00N C010 1.518(2) . ?
C00N C012 1.525(2) . ?
C00N H00N 1.0000 . ?
C00O C01A 1.518(2) . ?
C00O C013 1.520(3) . ?
C00O H00O 1.0000 . ?
C00P H00P 0.9500 . ?
C00Q C00Y 1.384(3) . ?
C00Q H00Q 0.9500 . ?
C00R C017 1.522(3) . ?
C00R C019 1.523(3) . ?
C00R H00R 1.0000 . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00T C00Z 1.386(3) . ?
C00T H00T 0.9500 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00G 0.9800 . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00V H00J 0.9800 . ?
C00W H00K 0.9800 . ?
C00W H00S 0.9800 . ?
C00W H00U 0.9800 . ?
C00X H00V 0.9800 . ?
C00X H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00Y C018 1.398(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C014 1.400(3) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C014 1.381(3) . ?
C011 H011 0.9500 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H014 0.9500 . ?
C015 C018 1.376(3) . ?
C015 H015 0.9500 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 H018 0.9500 . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01A H01U 0.9800 . ?
C01B C01C 1.488(5) . ?
C01B C01B 1.570(6) 3_576 ?
C01B H01V 0.9900 . ?
C01B H01W 0.9900 . ?
C01C C01D 1.536(5) . ?
C01C H01X 0.9900 . ?
C01C H01Y 0.9900 . ?
C01D H01Z 0.9800 . ?
C01D H010 0.9800 . ?
C01D H012 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
C00D Al01 C008 93.56(7) . . ?
C00D Al01 C00B 116.06(7) . . ?
C008 Al01 C00B 113.91(7) . . ?
C00D Al01 Al02 50.22(5) . . ?
C008 Al01 Al02 49.87(5) . . ?
C00B Al01 Al02 148.38(5) . . ?
C00D Al01 H11 112.4(9) . . ?
C008 Al01 H11 114.6(9) . . ?
C00B Al01 H11 106.3(9) . . ?
Al02 Al01 H11 105.3(9) . . ?
C008 Al02 C00D 93.58(7) . . ?
C008 Al02 C007 117.64(7) . . ?
C00D Al02 C007 118.72(7) . . ?
C008 Al02 Al01 50.20(5) . . ?
C00D Al02 Al01 49.92(5) . . ?
C007 Al02 Al01 153.94(5) . . ?
C008 Al02 H10 113.0(9) . . ?
C00D Al02 H10 112.2(9) . . ?
C007 Al02 H10 102.3(10) . . ?
Al01 Al02 H10 103.8(10) . . ?
C00B N003 C00C 110.30(13) . . ?
C00B N003 C009 121.34(13) . . ?
C00C N003 C009 128.20(13) . . ?
C007 N004 C00J 110.36(14) . . ?
C007 N004 C00N 120.96(13) . . ?
C00J N004 C00N 128.69(14) . . ?
C00B N005 C00A 110.27(13) . . ?
C00B N005 C00R 121.23(14) . . ?
C00A N005 C00R 128.34(14) . . ?
C007 N006 C00K 110.64(14) . . ?
C007 N006 C00O 120.98(14) . . ?
C00K N006 C00O 128.37(14) . . ?
N006 C007 N004 105.61(14) . . ?
N006 C007 Al02 124.59(12) . . ?
N004 C007 Al02 125.86(12) . . ?
C00E C008 C00F 103.08(13) . . ?
C00E C008 Al02 123.79(11) . . ?
C00F C008 Al02 113.12(11) . . ?
C00E C008 Al01 122.75(12) . . ?
C00F C008 Al01 113.69(11) . . ?
Al02 C008 Al01 79.93(6) . . ?
N003 C009 C00W 111.02(13) . . ?
N003 C009 C00S 113.15(13) . . ?
C00W C009 C00S 112.80(14) . . ?
N003 C009 H009 106.4 . . ?
C00W C009 H009 106.4 . . ?
C00S C009 H009 106.4 . . ?
C00C C00A N005 106.80(14) . . ?
C00C C00A C016 128.01(16) . . ?
N005 C00A C016 125.18(16) . . ?
N003 C00B N005 105.92(14) . . ?
N003 C00B Al01 126.74(11) . . ?
N005 C00B Al01 126.36(12) . . ?
C00A C00C N003 106.69(14) . . ?
C00A C00C C00U 128.33(15) . . ?
N003 C00C C00U 124.94(15) . . ?
C00G C00D C00M 102.93(14) . . ?
C00G C00D Al01 126.41(12) . . ?
C00M C00D Al01 114.07(11) . . ?
C00G C00D Al02 119.78(12) . . ?
C00M C00D Al02 113.19(11) . . ?
Al01 C00D Al02 79.86(6) . . ?
C00Q C00E C00H 119.29(16) . . ?
C00Q C00E C008 131.25(16) . . ?
C00H C00E C008 109.45(15) . . ?
C00L C00F C008 111.88(15) . . ?
C00L C00F H00F 124.1 . . ?
C008 C00F H00F 124.1 . . ?
C00T C00G C00I 119.33(15) . . ?
C00T C00G C00D 131.08(16) . . ?
C00I C00G C00D 109.56(15) . . ?
C015 C00H C00E 120.40(18) . . ?
C015 C00H C00L 131.97(18) . . ?
C00E C00H C00L 107.62(15) . . ?
C011 C00I C00G 120.12(17) . . ?
C011 C00I C00P 132.49(18) . . ?
C00G C00I C00P 107.34(15) . . ?
C00K C00J N004 106.63(15) . . ?
C00K C00J C00V 128.74(16) . . ?
N004 C00J C00V 124.61(16) . . ?
C00J C00K N006 106.70(14) . . ?
C00J C00K C00X 128.27(16) . . ?
N006 C00K C00X 125.00(16) . . ?
C00F C00L C00H 107.97(15) . . ?
C00F C00L H00L 126.0 . . ?
C00H C00L H00L 126.0 . . ?
C00P C00M C00D 111.98(15) . . ?
C00P C00M H00M 124.0 . . ?
C00D C00M H00M 124.0 . . ?
N004 C00N C010 111.73(13) . . ?
N004 C00N C012 112.29(15) . . ?
C010 C00N C012 113.37(15) . . ?
N004 C00N H00N 106.3 . . ?
C010 C00N H00N 106.3 . . ?
C012 C00N H00N 106.3 . . ?
N006 C00O C01A 111.75(15) . . ?
N006 C00O C013 111.93(14) . . ?
C01A C00O C013 113.60(16) . . ?
N006 C00O H00O 106.3 . . ?
C01A C00O H00O 106.3 . . ?
C013 C00O H00O 106.3 . . ?
C00M C00P C00I 108.17(16) . . ?
C00M C00P H00P 125.9 . . ?
C00I C00P H00P 125.9 . . ?
C00Y C00Q C00E 119.25(19) . . ?
C00Y C00Q H00Q 120.4 . . ?
C00E C00Q H00Q 120.4 . . ?
N005 C00R C017 112.51(15) . . ?
N005 C00R C019 110.82(15) . . ?
C017 C00R C019 113.20(16) . . ?
N005 C00R H00R 106.6 . . ?
C017 C00R H00R 106.6 . . ?
C019 C00R H00R 106.6 . . ?
C009 C00S H00A 109.5 . . ?
C009 C00S H00B 109.5 . . ?
H00A C00S H00B 109.5 . . ?
C009 C00S H00C 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C00Z C00T C00G 119.57(17) . . ?
C00Z C00T H00T 120.2 . . ?
C00G C00T H00T 120.2 . . ?
C00C C00U H00D 109.5 . . ?
C00C C00U H00E 109.5 . . ?
H00D C00U H00E 109.5 . . ?
C00C C00U H00G 109.5 . . ?
H00D C00U H00G 109.5 . . ?
H00E C00U H00G 109.5 . . ?
C00J C00V H00H 109.5 . . ?
C00J C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
C00J C00V H00J 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00I C00V H00J 109.5 . . ?
C009 C00W H00K 109.5 . . ?
C009 C00W H00S 109.5 . . ?
H00K C00W H00S 109.5 . . ?
C009 C00W H00U 109.5 . . ?
H00K C00W H00U 109.5 . . ?
H00S C00W H00U 109.5 . . ?
C00K C00X H00V 109.5 . . ?
C00K C00X H00W 109.5 . . ?
H00V C00X H00W 109.5 . . ?
C00K C00X H00X 109.5 . . ?
H00V C00X H00X 109.5 . . ?
H00W C00X H00X 109.5 . . ?
C00Q C00Y C018 121.1(2) . . ?
C00Q C00Y H00Y 119.5 . . ?
C018 C00Y H00Y 119.5 . . ?
C00T C00Z C014 121.02(18) . . ?
C00T C00Z H00Z 119.5 . . ?
C014 C00Z H00Z 119.5 . . ?
C00N C010 H01A 109.5 . . ?
C00N C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00N C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C014 C011 C00I 119.20(18) . . ?
C014 C011 H011 120.4 . . ?
C00I C011 H011 120.4 . . ?
C00N C012 H01D 109.5 . . ?
C00N C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00N C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00O C013 H01G 109.5 . . ?
C00O C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00O C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C011 C014 C00Z 120.74(17) . . ?
C011 C014 H014 119.6 . . ?
C00Z C014 H014 119.6 . . ?
C018 C015 C00H 118.9(2) . . ?
C018 C015 H015 120.5 . . ?
C00H C015 H015 120.5 . . ?
C00A C016 H01J 109.5 . . ?
C00A C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00A C016 H01L 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00R C017 H01M 109.5 . . ?
C00R C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00R C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C015 C018 C00Y 121.06(18) . . ?
C015 C018 H018 119.5 . . ?
C00Y C018 H018 119.5 . . ?
C00R C019 H01P 109.5 . . ?
C00R C019 H01Q 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
C00R C019 H01R 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
C00O C01A H01S 109.5 . . ?
C00O C01A H01T 109.5 . . ?
H01S C01A H01T 109.5 . . ?
C00O C01A H01U 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?
C01C C01B C01B 116.1(3) . 3_576 ?
C01C C01B H01V 108.3 . . ?
C01B C01B H01V 108.3 3_576 . ?
C01C C01B H01W 108.3 . . ?
C01B C01B H01W 108.3 3_576 . ?
H01V C01B H01W 107.4 . . ?
C01B C01C C01D 117.5(3) . . ?
C01B C01C H01X 107.9 . . ?
C01D C01C H01X 107.9 . . ?
C01B C01C H01Y 107.9 . . ?
C01D C01C H01Y 107.9 . . ?
H01X C01C H01Y 107.2 . . ?
C01C C01D H01Z 109.5 . . ?
C01C C01D H010 109.5 . . ?
H01Z C01D H010 109.5 . . ?
C01C C01D H012 109.5 . . ?
H01Z C01D H012 109.5 . . ?
H010 C01D H012 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
C00K N006 C007 N004 2.17(17) . . . . ?
C00O N006 C007 N004 -178.85(13) . . . . ?
C00K N006 C007 Al02 -156.51(11) . . . . ?
C00O N006 C007 Al02 22.5(2) . . . . ?
C00J N004 C007 N006 -2.57(17) . . . . ?
C00N N004 C007 N006 177.44(13) . . . . ?
C00J N004 C007 Al02 155.76(12) . . . . ?
C00N N004 C007 Al02 -24.2(2) . . . . ?
C00B N003 C009 C00W -96.17(18) . . . . ?
C00C N003 C009 C00W 78.94(19) . . . . ?
C00B N003 C009 C00S 135.82(16) . . . . ?
C00C N003 C009 C00S -49.1(2) . . . . ?
C00B N005 C00A C00C 0.13(19) . . . . ?
C00R N005 C00A C00C 175.38(16) . . . . ?
C00B N005 C00A C016 -179.10(16) . . . . ?
C00R N005 C00A C016 -3.8(3) . . . . ?
C00C N003 C00B N005 1.23(17) . . . . ?
C009 N003 C00B N005 177.13(13) . . . . ?
C00C N003 C00B Al01 -167.96(12) . . . . ?
C009 N003 C00B Al01 7.9(2) . . . . ?
C00A N005 C00B N003 -0.83(18) . . . . ?
C00R N005 C00B N003 -176.48(14) . . . . ?
C00A N005 C00B Al01 168.41(12) . . . . ?
C00R N005 C00B Al01 -7.2(2) . . . . ?
N005 C00A C00C N003 0.61(18) . . . . ?
C016 C00A C00C N003 179.81(17) . . . . ?
N005 C00A C00C C00U -176.99(16) . . . . ?
C016 C00A C00C C00U 2.2(3) . . . . ?
C00B N003 C00C C00A -1.17(18) . . . . ?
C009 N003 C00C C00A -176.71(15) . . . . ?
C00B N003 C00C C00U 176.54(16) . . . . ?
C009 N003 C00C C00U 1.0(3) . . . . ?
C00F C008 C00E C00Q 178.12(17) . . . . ?
Al02 C008 C00E C00Q -52.1(2) . . . . ?
Al01 C008 C00E C00Q 48.3(2) . . . . ?
C00F C008 C00E C00H -0.47(17) . . . . ?
Al02 C008 C00E C00H 129.36(13) . . . . ?
Al01 C008 C00E C00H -130.26(13) . . . . ?
C00E C008 C00F C00L 0.45(18) . . . . ?
Al02 C008 C00F C00L -135.60(13) . . . . ?
Al01 C008 C00F C00L 135.56(13) . . . . ?
C00M C00D C00G C00T 179.08(18) . . . . ?
Al01 C00D C00G C00T -47.4(3) . . . . ?
Al02 C00D C00G C00T 52.4(2) . . . . ?
C00M C00D C00G C00I 1.04(18) . . . . ?
Al01 C00D C00G C00I 134.61(14) . . . . ?
Al02 C00D C00G C00I -125.60(13) . . . . ?
C00Q C00E C00H C015 0.4(2) . . . . ?
C008 C00E C00H C015 179.14(15) . . . . ?
C00Q C00E C00H C00L -178.45(15) . . . . ?
C008 C00E C00H C00L 0.34(18) . . . . ?
C00T C00G C00I C011 -1.4(3) . . . . ?
C00D C00G C00I C011 176.90(16) . . . . ?
C00T C00G C00I C00P -179.39(16) . . . . ?
C00D C00G C00I C00P -1.09(19) . . . . ?
C007 N004 C00J C00K 2.02(18) . . . . ?
C00N N004 C00J C00K -177.99(15) . . . . ?
C007 N004 C00J C00V -176.59(16) . . . . ?
C00N N004 C00J C00V 3.4(3) . . . . ?
N004 C00J C00K N006 -0.63(18) . . . . ?
C00V C00J C00K N006 177.91(16) . . . . ?
N004 C00J C00K C00X 177.52(16) . . . . ?
C00V C00J C00K C00X -3.9(3) . . . . ?
C007 N006 C00K C00J -0.97(18) . . . . ?
C00O N006 C00K C00J -179.84(15) . . . . ?
C007 N006 C00K C00X -179.19(16) . . . . ?
C00O N006 C00K C00X 1.9(3) . . . . ?
C008 C00F C00L C00H -0.26(19) . . . . ?
C015 C00H C00L C00F -178.66(18) . . . . ?
C00E C00H C00L C00F -0.05(19) . . . . ?
C00G C00D C00M C00P -0.64(19) . . . . ?
Al01 C00D C00M C00P -140.95(13) . . . . ?
Al02 C00D C00M C00P 130.10(14) . . . . ?
C007 N004 C00N C010 101.32(18) . . . . ?
C00J N004 C00N C010 -78.7(2) . . . . ?
C007 N004 C00N C012 -130.01(16) . . . . ?
C00J N004 C00N C012 50.0(2) . . . . ?
C007 N006 C00O C01A -110.00(18) . . . . ?
C00K N006 C00O C01A 68.8(2) . . . . ?
C007 N006 C00O C013 121.30(17) . . . . ?
C00K N006 C00O C013 -59.9(2) . . . . ?
C00D C00M C00P C00I 0.0(2) . . . . ?
C011 C00I C00P C00M -177.0(2) . . . . ?
C00G C00I C00P C00M 0.7(2) . . . . ?
C00H C00E C00Q C00Y 0.2(3) . . . . ?
C008 C00E C00Q C00Y -178.23(17) . . . . ?
C00B N005 C00R C017 -129.84(17) . . . . ?
C00A N005 C00R C017 55.4(2) . . . . ?
C00B N005 C00R C019 102.31(19) . . . . ?
C00A N005 C00R C019 -72.5(2) . . . . ?
C00I C00G C00T C00Z 0.8(3) . . . . ?
C00D C00G C00T C00Z -177.04(18) . . . . ?
C00E C00Q C00Y C018 -0.4(3) . . . . ?
C00G C00T C00Z C014 0.4(3) . . . . ?
C00G C00I C011 C014 0.7(3) . . . . ?
C00P C00I C011 C014 178.1(2) . . . . ?
C00I C011 C014 C00Z 0.5(3) . . . . ?
C00T C00Z C014 C011 -1.1(3) . . . . ?
C00E C00H C015 C018 -0.8(3) . . . . ?
C00L C00H C015 C018 177.69(19) . . . . ?
C00H C015 C018 C00Y 0.6(3) . . . . ?
C00Q C00Y C018 C015 0.0(3) . . . . ?
C01B C01B C01C C01D -59.4(4) 3_576 . . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2328357'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H25 Ga N2'
_chemical_formula_sum            'C18 H25 Ga N2'
_chemical_formula_weight         339.12

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   12.3946(2)
_cell_length_b                   16.3096(2)
_cell_length_c                   33.9295(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6858.88(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15753
_cell_measurement_theta_min      4.6370
_cell_measurement_theta_max      72.6330

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.139
_shelx_estimated_absorpt_T_min   0.799
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'PhotonJet R (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            47453
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.605
_diffrn_reflns_theta_max         73.952
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6884
_reflns_number_gt                5582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+6.3029P] 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         6884
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga01 Ga 0.47910(3) 0.21285(2) 0.46823(2) 0.02347(9) Uani 1 1 d . . . . .
Ga02 Ga 0.50204(2) 0.67230(2) 0.28507(2) 0.02235(9) Uani 1 1 d . . . . .
N003 N 0.40563(17) 0.08563(12) 0.40691(6) 0.0214(4) Uani 1 1 d . . . . .
N004 N 0.58701(16) 0.57838(12) 0.35736(6) 0.0218(4) Uani 1 1 d . . . . .
N005 N 0.65155(16) 0.52831(12) 0.30378(6) 0.0214(4) Uani 1 1 d . . . . .
N006 N 0.33634(17) 0.06073(12) 0.46360(6) 0.0217(4) Uani 1 1 d . . . . .
C007 C 0.39647(19) 0.11639(14) 0.44369(7) 0.0206(5) Uani 1 1 d . . . . .
C008 C 0.6273(2) 0.79829(14) 0.31993(7) 0.0232(5) Uani 1 1 d . . . . .
C009 C 0.58665(19) 0.58863(14) 0.31786(7) 0.0212(5) Uani 1 1 d . . . . .
C00A C 0.3752(2) 0.32995(14) 0.41790(7) 0.0235(5) Uani 1 1 d . . . . .
C00B C 0.7325(2) 0.77103(14) 0.33007(7) 0.0231(5) Uani 1 1 d . . . . .
C00C C 0.2988(2) 0.06896(15) 0.50473(7) 0.0248(5) Uani 1 1 d . . . . .
H00C H 0.325900 0.122443 0.515206 0.030 Uiso 1 1 calc R U . . .
C00D C 0.3850(2) 0.31650(15) 0.46074(8) 0.0262(5) Uani 1 1 d . . . . .
H00D H 0.413515 0.365407 0.475155 0.031 Uiso 1 1 calc R U . . .
C00E C 0.7813(2) 0.73608(15) 0.29515(8) 0.0256(5) Uani 1 1 d . . . . .
H00E H 0.852230 0.714335 0.293419 0.031 Uiso 1 1 calc R U . . .
C00F C 0.6736(2) 0.51310(15) 0.26153(7) 0.0251(5) Uani 1 1 d . . . . .
H00F H 0.654130 0.563696 0.246478 0.030 Uiso 1 1 calc R U . . .
C00G C 0.6911(2) 0.48104(15) 0.33414(8) 0.0258(5) Uani 1 1 d . . . . .
H00G H 0.738073 0.435265 0.331840 0.031 Uiso 1 1 calc R U . . .
C00H C 0.4624(2) 0.12598(15) 0.37380(7) 0.0253(5) Uani 1 1 d . . . . .
H00H H 0.475561 0.184433 0.381273 0.030 Uiso 1 1 calc R U . . .
C00I C 0.6502(2) 0.51227(15) 0.36775(8) 0.0255(5) Uani 1 1 d . . . . .
H00I H 0.662622 0.492471 0.393687 0.031 Uiso 1 1 calc R U . . .
C00J C 0.3102(2) -0.00460(15) 0.43967(8) 0.0269(5) Uani 1 1 d . . . . .
H00J H 0.269332 -0.051537 0.446920 0.032 Uiso 1 1 calc R U . . .
C00K C 0.5217(2) 0.62762(16) 0.38533(7) 0.0259(5) Uani 1 1 d . . . . .
H00K H 0.513481 0.683957 0.374093 0.031 Uiso 1 1 calc R U . . .
C00L C 0.5644(2) 0.83880(15) 0.34798(8) 0.0274(5) Uani 1 1 d . . . . .
H00L H 0.494973 0.859030 0.341126 0.033 Uiso 1 1 calc R U . . .
C00M C 0.7709(2) 0.78105(15) 0.36867(8) 0.0278(5) Uani 1 1 d . . . . .
H00M H 0.840350 0.761568 0.375878 0.033 Uiso 1 1 calc R U . . .
C00N C 0.6046(2) 0.77267(15) 0.27924(7) 0.0255(5) Uani 1 1 d . . . . .
H00N H 0.574885 0.817424 0.262253 0.031 Uiso 1 1 calc R U . . .
C00O C 0.7087(2) 0.73961(15) 0.26535(8) 0.0273(5) Uani 1 1 d . . . . .
H00O H 0.722980 0.723031 0.239021 0.033 Uiso 1 1 calc R U . . .
C00P C 0.3534(2) 0.01077(15) 0.40418(8) 0.0273(5) Uani 1 1 d . . . . .
H00P H 0.348948 -0.023211 0.381496 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.4496(2) 0.35776(16) 0.39012(8) 0.0297(6) Uani 1 1 d . . . . .
H00Q H 0.520074 0.373568 0.398021 0.036 Uiso 1 1 calc R U . . .
C00R C 0.2703(2) 0.30647(15) 0.40589(9) 0.0303(6) Uani 1 1 d . . . . .
C00S C 0.7057(2) 0.81984(16) 0.39608(8) 0.0317(6) Uani 1 1 d . . . . .
H00S H 0.730765 0.826550 0.422340 0.038 Uiso 1 1 calc R U . . .
C00T C 0.6036(2) 0.84928(16) 0.38577(8) 0.0316(6) Uani 1 1 d . . . . .
H00T H 0.560846 0.876728 0.404903 0.038 Uiso 1 1 calc R U . . .
C00U C 0.3461(3) 0.00075(18) 0.52988(8) 0.0357(6) Uani 1 1 d . . . . .
H00A H 0.425016 0.004198 0.529393 0.054 Uiso 1 1 calc R U . . .
H00B H 0.323233 -0.052485 0.519404 0.054 Uiso 1 1 calc R U . . .
H00R H 0.320510 0.006540 0.557069 0.054 Uiso 1 1 calc R U . . .
C00V C 0.5788(3) 0.63513(18) 0.42466(8) 0.0356(6) Uani 1 1 d . . . . .
H00U H 0.654140 0.650941 0.420290 0.053 Uiso 1 1 calc R U . . .
H00V H 0.576313 0.582317 0.438407 0.053 Uiso 1 1 calc R U . . .
H00W H 0.542905 0.676977 0.440707 0.053 Uiso 1 1 calc R U . . .
C00W C 0.4098(2) 0.59022(18) 0.38918(9) 0.0346(6) Uani 1 1 d . . . . .
H00X H 0.375917 0.587213 0.363119 0.052 Uiso 1 1 calc R U . . .
H00Y H 0.365602 0.624394 0.406605 0.052 Uiso 1 1 calc R U . . .
H00Z H 0.415755 0.534937 0.400287 0.052 Uiso 1 1 calc R U . . .
C00X C 0.1760(2) 0.07095(18) 0.50567(8) 0.0326(6) Uani 1 1 d . . . . .
H010 H 0.147612 0.018721 0.495853 0.049 Uiso 1 1 calc R U . . .
H011 H 0.149933 0.115775 0.488965 0.049 Uiso 1 1 calc R U . . .
H012 H 0.151451 0.079619 0.532809 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.5711(2) 0.08522(17) 0.36738(9) 0.0356(6) Uani 1 1 d . . . . .
H013 H 0.608202 0.111725 0.345284 0.053 Uiso 1 1 calc R U . . .
H014 H 0.560340 0.027000 0.361418 0.053 Uiso 1 1 calc R U . . .
H015 H 0.614872 0.090640 0.391284 0.053 Uiso 1 1 calc R U . . .
C00Z C 0.6022(2) 0.44320(16) 0.24700(8) 0.0326(6) Uani 1 1 d . . . . .
H016 H 0.615018 0.434221 0.218821 0.049 Uiso 1 1 calc R U . . .
H017 H 0.526293 0.457388 0.251227 0.049 Uiso 1 1 calc R U . . .
H018 H 0.619555 0.393057 0.261604 0.049 Uiso 1 1 calc R U . . .
C010 C 0.7925(2) 0.49597(18) 0.25494(9) 0.0347(6) Uani 1 1 d . . . . .
H01A H 0.807150 0.493251 0.226592 0.052 Uiso 1 1 calc R U . . .
H01B H 0.811626 0.443581 0.267236 0.052 Uiso 1 1 calc R U . . .
H01C H 0.835490 0.540007 0.266747 0.052 Uiso 1 1 calc R U . . .
C011 C 0.2105(2) 0.28436(16) 0.44122(10) 0.0382(7) Uani 1 1 d . . . . .
H01D H 0.137681 0.266234 0.441848 0.046 Uiso 1 1 calc R U . . .
C012 C 0.2747(2) 0.29367(16) 0.47282(9) 0.0343(6) Uani 1 1 d . . . . .
H01E H 0.252165 0.286507 0.499351 0.041 Uiso 1 1 calc R U . . .
C013 C 0.3917(3) 0.12524(18) 0.33738(8) 0.0371(7) Uani 1 1 d . . . . .
H01F H 0.381915 0.068634 0.328371 0.056 Uiso 1 1 calc R U . . .
H01G H 0.426107 0.157462 0.316502 0.056 Uiso 1 1 calc R U . . .
H01H H 0.321232 0.149142 0.343722 0.056 Uiso 1 1 calc R U . . .
C014 C 0.4194(3) 0.36207(17) 0.35088(9) 0.0394(7) Uani 1 1 d . . . . .
H01I H 0.469623 0.381304 0.331843 0.047 Uiso 1 1 calc R U . . .
C015 C 0.2422(3) 0.30987(17) 0.36614(10) 0.0427(8) Uani 1 1 d . . . . .
H01J H 0.172683 0.292678 0.357738 0.051 Uiso 1 1 calc R U . . .
C016 C 0.3168(3) 0.33861(19) 0.33903(9) 0.0474(9) Uani 1 1 d . . . . .
H01K H 0.297398 0.342309 0.311996 0.057 Uiso 1 1 calc R U . . .
H14 H 0.483(2) 0.6321(18) 0.2455(9) 0.033(8) Uiso 1 1 d . . . . .
H11 H 0.404(2) 0.6946(18) 0.3081(9) 0.040(9) Uiso 1 1 d . . . . .
H10 H 0.485(2) 0.1939(19) 0.5127(9) 0.038(9) Uiso 1 1 d . . . . .
H12 H 0.578(2) 0.2234(16) 0.4497(8) 0.024(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 C007 2.053(2) . ?
Ga01 C00D 2.069(3) . ?
Ga01 H10 1.54(3) . ?
Ga01 H12 1.39(3) . ?
Ga02 C009 2.049(2) . ?
Ga02 C00N 2.082(3) . ?
Ga02 H14 1.51(3) . ?
Ga02 H11 1.49(3) . ?
N003 C007 1.350(3) . ?
N003 C00P 1.385(3) . ?
N003 C00H 1.480(3) . ?
N004 C009 1.350(3) . ?
N004 C00I 1.379(3) . ?
N004 C00K 1.484(3) . ?
N005 C009 1.358(3) . ?
N005 C00G 1.377(3) . ?
N005 C00F 1.480(3) . ?
N006 C007 1.355(3) . ?
N006 C00J 1.378(3) . ?
N006 C00C 1.477(3) . ?
C008 C00L 1.397(4) . ?
C008 C00B 1.420(3) . ?
C008 C00N 1.470(3) . ?
C00A C00Q 1.394(4) . ?
C00A C00R 1.415(4) . ?
C00A C00D 1.475(3) . ?
C00B C00M 1.403(3) . ?
C00B C00E 1.447(3) . ?
C00C C00U 1.520(4) . ?
C00C C00X 1.523(4) . ?
C00C H00C 1.0000 . ?
C00D C012 1.475(4) . ?
C00D H00D 1.0000 . ?
C00E C00O 1.354(4) . ?
C00E H00E 0.9500 . ?
C00F C010 1.516(3) . ?
C00F C00Z 1.525(3) . ?
C00F H00F 1.0000 . ?
C00G C00I 1.348(4) . ?
C00G H00G 0.9500 . ?
C00H C013 1.515(4) . ?
C00H C00Y 1.518(4) . ?
C00H H00H 1.0000 . ?
C00I H00I 0.9500 . ?
C00J C00P 1.341(4) . ?
C00J H00J 0.9500 . ?
C00K C00V 1.516(4) . ?
C00K C00W 1.520(4) . ?
C00K H00K 1.0000 . ?
C00L C00T 1.382(4) . ?
C00L H00L 0.9500 . ?
C00M C00S 1.385(4) . ?
C00M H00M 0.9500 . ?
C00N C00O 1.476(4) . ?
C00N H00N 1.0000 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C014 1.384(4) . ?
C00Q H00Q 0.9500 . ?
C00R C015 1.394(4) . ?
C00R C011 1.455(4) . ?
C00S C00T 1.398(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00R 0.9800 . ?
C00V H00U 0.9800 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00W H00Z 0.9800 . ?
C00X H010 0.9800 . ?
C00X H011 0.9800 . ?
C00X H012 0.9800 . ?
C00Y H013 0.9800 . ?
C00Y H014 0.9800 . ?
C00Y H015 0.9800 . ?
C00Z H016 0.9800 . ?
C00Z H017 0.9800 . ?
C00Z H018 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C012 1.344(4) . ?
C011 H01D 0.9500 . ?
C012 H01E 0.9500 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C014 C016 1.388(5) . ?
C014 H01I 0.9500 . ?
C015 C016 1.386(5) . ?
C015 H01J 0.9500 . ?
C016 H01K 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
C007 Ga01 C00D 107.16(10) . . ?
C007 Ga01 H10 105.5(12) . . ?
C00D Ga01 H10 108.1(11) . . ?
C007 Ga01 H12 110.7(11) . . ?
C00D Ga01 H12 110.0(11) . . ?
H10 Ga01 H12 115.1(15) . . ?
C009 Ga02 C00N 105.24(10) . . ?
C009 Ga02 H14 105.8(11) . . ?
C00N Ga02 H14 110.6(11) . . ?
C009 Ga02 H11 107.1(12) . . ?
C00N Ga02 H11 110.8(11) . . ?
H14 Ga02 H11 116.6(16) . . ?
C007 N003 C00P 110.5(2) . . ?
C007 N003 C00H 125.2(2) . . ?
C00P N003 C00H 124.3(2) . . ?
C009 N004 C00I 110.6(2) . . ?
C009 N004 C00K 124.5(2) . . ?
C00I N004 C00K 124.7(2) . . ?
C009 N005 C00G 110.7(2) . . ?
C009 N005 C00F 124.9(2) . . ?
C00G N005 C00F 124.4(2) . . ?
C007 N006 C00J 110.7(2) . . ?
C007 N006 C00C 125.7(2) . . ?
C00J N006 C00C 123.5(2) . . ?
N003 C007 N006 105.0(2) . . ?
N003 C007 Ga01 128.14(18) . . ?
N006 C007 Ga01 125.85(17) . . ?
C00L C008 C00B 119.7(2) . . ?
C00L C008 C00N 131.9(2) . . ?
C00B C008 C00N 108.4(2) . . ?
N004 C009 N005 104.9(2) . . ?
N004 C009 Ga02 128.53(17) . . ?
N005 C009 Ga02 126.48(18) . . ?
C00Q C00A C00R 120.1(2) . . ?
C00Q C00A C00D 131.3(2) . . ?
C00R C00A C00D 108.6(2) . . ?
C00M C00B C008 120.1(2) . . ?
C00M C00B C00E 131.9(2) . . ?
C008 C00B C00E 108.0(2) . . ?
N006 C00C C00U 110.0(2) . . ?
N006 C00C C00X 109.7(2) . . ?
C00U C00C C00X 112.9(2) . . ?
N006 C00C H00C 108.0 . . ?
C00U C00C H00C 108.0 . . ?
C00X C00C H00C 108.0 . . ?
C012 C00D C00A 103.6(2) . . ?
C012 C00D Ga01 106.37(17) . . ?
C00A C00D Ga01 106.81(16) . . ?
C012 C00D H00D 113.1 . . ?
C00A C00D H00D 113.1 . . ?
Ga01 C00D H00D 113.1 . . ?
C00O C00E C00B 108.5(2) . . ?
C00O C00E H00E 125.8 . . ?
C00B C00E H00E 125.8 . . ?
N005 C00F C010 110.7(2) . . ?
N005 C00F C00Z 109.3(2) . . ?
C010 C00F C00Z 112.2(2) . . ?
N005 C00F H00F 108.2 . . ?
C010 C00F H00F 108.2 . . ?
C00Z C00F H00F 108.2 . . ?
C00I C00G N005 106.7(2) . . ?
C00I C00G H00G 126.6 . . ?
N005 C00G H00G 126.6 . . ?
N003 C00H C013 109.9(2) . . ?
N003 C00H C00Y 109.6(2) . . ?
C013 C00H C00Y 113.1(2) . . ?
N003 C00H H00H 108.0 . . ?
C013 C00H H00H 108.0 . . ?
C00Y C00H H00H 108.0 . . ?
C00G C00I N004 107.0(2) . . ?
C00G C00I H00I 126.5 . . ?
N004 C00I H00I 126.5 . . ?
C00P C00J N006 106.9(2) . . ?
C00P C00J H00J 126.6 . . ?
N006 C00J H00J 126.6 . . ?
N004 C00K C00V 110.6(2) . . ?
N004 C00K C00W 109.6(2) . . ?
C00V C00K C00W 112.5(2) . . ?
N004 C00K H00K 108.0 . . ?
C00V C00K H00K 108.0 . . ?
C00W C00K H00K 108.0 . . ?
C00T C00L C008 119.6(2) . . ?
C00T C00L H00L 120.2 . . ?
C008 C00L H00L 120.2 . . ?
C00S C00M C00B 118.8(2) . . ?
C00S C00M H00M 120.6 . . ?
C00B C00M H00M 120.6 . . ?
C008 C00N C00O 103.6(2) . . ?
C008 C00N Ga02 104.56(16) . . ?
C00O C00N Ga02 106.08(16) . . ?
C008 C00N H00N 113.8 . . ?
C00O C00N H00N 113.8 . . ?
Ga02 C00N H00N 113.8 . . ?
C00E C00O C00N 111.0(2) . . ?
C00E C00O H00O 124.5 . . ?
C00N C00O H00O 124.5 . . ?
C00J C00P N003 106.9(2) . . ?
C00J C00P H00P 126.5 . . ?
N003 C00P H00P 126.5 . . ?
C014 C00Q C00A 119.2(3) . . ?
C014 C00Q H00Q 120.4 . . ?
C00A C00Q H00Q 120.4 . . ?
C015 C00R C00A 119.8(3) . . ?
C015 C00R C011 132.8(3) . . ?
C00A C00R C011 107.3(2) . . ?
C00M C00S C00T 121.1(3) . . ?
C00M C00S H00S 119.4 . . ?
C00T C00S H00S 119.4 . . ?
C00L C00T C00S 120.5(3) . . ?
C00L C00T H00T 119.7 . . ?
C00S C00T H00T 119.7 . . ?
C00C C00U H00A 109.5 . . ?
C00C C00U H00B 109.5 . . ?
H00A C00U H00B 109.5 . . ?
C00C C00U H00R 109.5 . . ?
H00A C00U H00R 109.5 . . ?
H00B C00U H00R 109.5 . . ?
C00K C00V H00U 109.5 . . ?
C00K C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C00K C00V H00W 109.5 . . ?
H00U C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00K C00W H00X 109.5 . . ?
C00K C00W H00Y 109.5 . . ?
H00X C00W H00Y 109.5 . . ?
C00K C00W H00Z 109.5 . . ?
H00X C00W H00Z 109.5 . . ?
H00Y C00W H00Z 109.5 . . ?
C00C C00X H010 109.5 . . ?
C00C C00X H011 109.5 . . ?
H010 C00X H011 109.5 . . ?
C00C C00X H012 109.5 . . ?
H010 C00X H012 109.5 . . ?
H011 C00X H012 109.5 . . ?
C00H C00Y H013 109.5 . . ?
C00H C00Y H014 109.5 . . ?
H013 C00Y H014 109.5 . . ?
C00H C00Y H015 109.5 . . ?
H013 C00Y H015 109.5 . . ?
H014 C00Y H015 109.5 . . ?
C00F C00Z H016 109.5 . . ?
C00F C00Z H017 109.5 . . ?
H016 C00Z H017 109.5 . . ?
C00F C00Z H018 109.5 . . ?
H016 C00Z H018 109.5 . . ?
H017 C00Z H018 109.5 . . ?
C00F C010 H01A 109.5 . . ?
C00F C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00F C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C012 C011 C00R 109.1(2) . . ?
C012 C011 H01D 125.5 . . ?
C00R C011 H01D 125.5 . . ?
C011 C012 C00D 110.9(3) . . ?
C011 C012 H01E 124.6 . . ?
C00D C012 H01E 124.6 . . ?
C00H C013 H01F 109.5 . . ?
C00H C013 H01G 109.5 . . ?
H01F C013 H01G 109.5 . . ?
C00H C013 H01H 109.5 . . ?
H01F C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00Q C014 C016 120.8(3) . . ?
C00Q C014 H01I 119.6 . . ?
C016 C014 H01I 119.6 . . ?
C016 C015 C00R 119.3(3) . . ?
C016 C015 H01J 120.4 . . ?
C00R C015 H01J 120.4 . . ?
C015 C016 C014 120.8(3) . . ?
C015 C016 H01K 119.6 . . ?
C014 C016 H01K 119.6 . . ?

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
C00P N003 C007 N006 -1.1(3) . . . . ?
C00H N003 C007 N006 178.3(2) . . . . ?
C00P N003 C007 Ga01 167.54(18) . . . . ?
C00H N003 C007 Ga01 -13.0(3) . . . . ?
C00J N006 C007 N003 1.1(3) . . . . ?
C00C N006 C007 N003 -176.4(2) . . . . ?
C00J N006 C007 Ga01 -167.87(18) . . . . ?
C00C N006 C007 Ga01 14.6(3) . . . . ?
C00I N004 C009 N005 -0.6(3) . . . . ?
C00K N004 C009 N005 -176.3(2) . . . . ?
C00I N004 C009 Ga02 176.65(17) . . . . ?
C00K N004 C009 Ga02 1.0(3) . . . . ?
C00G N005 C009 N004 0.3(3) . . . . ?
C00F N005 C009 N004 178.1(2) . . . . ?
C00G N005 C009 Ga02 -176.97(17) . . . . ?
C00F N005 C009 Ga02 0.8(3) . . . . ?
C00L C008 C00B C00M 3.2(4) . . . . ?
C00N C008 C00B C00M -174.3(2) . . . . ?
C00L C008 C00B C00E -176.5(2) . . . . ?
C00N C008 C00B C00E 5.9(3) . . . . ?
C007 N006 C00C C00U -118.0(3) . . . . ?
C00J N006 C00C C00U 64.8(3) . . . . ?
C007 N006 C00C C00X 117.2(3) . . . . ?
C00J N006 C00C C00X -60.0(3) . . . . ?
C00Q C00A C00D C012 175.3(3) . . . . ?
C00R C00A C00D C012 -6.8(3) . . . . ?
C00Q C00A C00D Ga01 -72.7(3) . . . . ?
C00R C00A C00D Ga01 105.30(19) . . . . ?
C00M C00B C00E C00O 178.7(3) . . . . ?
C008 C00B C00E C00O -1.6(3) . . . . ?
C009 N005 C00F C010 136.8(2) . . . . ?
C00G N005 C00F C010 -45.8(3) . . . . ?
C009 N005 C00F C00Z -99.1(3) . . . . ?
C00G N005 C00F C00Z 78.3(3) . . . . ?
C009 N005 C00G C00I 0.0(3) . . . . ?
C00F N005 C00G C00I -177.7(2) . . . . ?
C007 N003 C00H C013 -131.8(2) . . . . ?
C00P N003 C00H C013 47.6(3) . . . . ?
C007 N003 C00H C00Y 103.2(3) . . . . ?
C00P N003 C00H C00Y -77.4(3) . . . . ?
N005 C00G C00I N004 -0.4(3) . . . . ?
C009 N004 C00I C00G 0.6(3) . . . . ?
C00K N004 C00I C00G 176.3(2) . . . . ?
C007 N006 C00J C00P -0.7(3) . . . . ?
C00C N006 C00J C00P 176.9(2) . . . . ?
C009 N004 C00K C00V -149.7(2) . . . . ?
C00I N004 C00K C00V 35.3(3) . . . . ?
C009 N004 C00K C00W 85.7(3) . . . . ?
C00I N004 C00K C00W -89.4(3) . . . . ?
C00B C008 C00L C00T -2.4(4) . . . . ?
C00N C008 C00L C00T 174.5(2) . . . . ?
C008 C00B C00M C00S -1.8(4) . . . . ?
C00E C00B C00M C00S 177.9(2) . . . . ?
C00L C008 C00N C00O 175.3(3) . . . . ?
C00B C008 C00N C00O -7.6(3) . . . . ?
C00L C008 C00N Ga02 -73.8(3) . . . . ?
C00B C008 C00N Ga02 103.34(19) . . . . ?
C00B C00E C00O C00N -3.4(3) . . . . ?
C008 C00N C00O C00E 6.8(3) . . . . ?
Ga02 C00N C00O C00E -103.0(2) . . . . ?
N006 C00J C00P N003 0.0(3) . . . . ?
C007 N003 C00P C00J 0.7(3) . . . . ?
C00H N003 C00P C00J -178.8(2) . . . . ?
C00R C00A C00Q C014 0.0(4) . . . . ?
C00D C00A C00Q C014 177.8(3) . . . . ?
C00Q C00A C00R C015 1.1(4) . . . . ?
C00D C00A C00R C015 -177.1(2) . . . . ?
C00Q C00A C00R C011 -177.3(2) . . . . ?
C00D C00A C00R C011 4.5(3) . . . . ?
C00B C00M C00S C00T -0.5(4) . . . . ?
C008 C00L C00T C00S 0.1(4) . . . . ?
C00M C00S C00T C00L 1.3(4) . . . . ?
C015 C00R C011 C012 -178.2(3) . . . . ?
C00A C00R C011 C012 0.0(3) . . . . ?
C00R C011 C012 C00D -4.4(3) . . . . ?
C00A C00D C012 C011 6.9(3) . . . . ?
Ga01 C00D C012 C011 -105.5(2) . . . . ?
C00A C00Q C014 C016 -0.4(4) . . . . ?
C00A C00R C015 C016 -1.9(4) . . . . ?
C011 C00R C015 C016 176.1(3) . . . . ?
C00R C015 C016 C014 1.5(4) . . . . ?
C00Q C014 C016 C015 -0.4(4) . . . . ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_compound_23
_database_code_depnum_ccdc_archive 'CCDC 2328359'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H57 Al3 N6, C7 H8'
_chemical_formula_sum            'C55 H65 Al3 N6'
_chemical_formula_weight         891.07

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'
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'

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

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

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

_cell_length_a                   8.3610(2)
_cell_length_b                   16.6235(5)
_cell_length_c                   18.8508(4)
_cell_angle_alpha                100.766(2)
_cell_angle_beta                 99.620(2)
_cell_angle_gamma                92.091(2)
_cell_volume                     2531.53(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19363
_cell_measurement_theta_min      2.4480
_cell_measurement_theta_max      79.0050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.002
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            40506
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         80.172
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10540
_reflns_number_gt                8415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+5.7497P] 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         10540
_refine_ls_number_parameters     628
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2249
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.68714(11) 0.11843(6) 0.17400(5) 0.0214(2) Uani 1 1 d . . . . .
Al02 Al 0.54895(11) 0.15037(7) 0.32381(5) 0.0238(2) Uani 1 1 d . . . . .
Al03 Al 0.58864(12) 0.29123(7) 0.23477(6) 0.0252(2) Uani 1 1 d . . . . .
N004 N 0.9725(3) 0.03095(19) 0.11293(15) 0.0246(6) Uani 1 1 d . . . . .
N005 N 0.7481(3) -0.04204(18) 0.07823(15) 0.0228(6) Uani 1 1 d . . . . .
N006 N 0.6542(4) 0.1058(2) 0.47762(16) 0.0281(6) Uani 1 1 d . . . . .
N007 N 0.5137(4) 0.4534(2) 0.18467(17) 0.0310(7) Uani 1 1 d . . . . .
N008 N 0.4109(3) 0.14229(19) 0.46273(16) 0.0274(6) Uani 1 1 d . . . . .
N009 N 0.6840(4) 0.47698(19) 0.28470(17) 0.0324(7) Uani 1 1 d . . . . .
C00A C 0.7103(4) 0.0839(2) 0.27515(18) 0.0237(7) Uani 1 1 d . . . . .
C00B C 0.5401(4) 0.1303(2) 0.42789(19) 0.0266(7) Uani 1 1 d . . . . .
C00C C 0.8115(4) 0.0328(2) 0.11518(18) 0.0228(7) Uani 1 1 d . . . . .
C00D C 0.5985(4) 0.1029(2) 0.5428(2) 0.0298(8) Uani 1 1 d . . . . .
C00E C 0.5751(4) -0.0691(2) 0.06044(19) 0.0258(7) Uani 1 1 d . . . . .
H00A H 0.539131 -0.078999 0.007152 0.039 Uiso 1 1 calc R U . . .
H00B H 0.512501 -0.026587 0.084068 0.039 Uiso 1 1 calc R U . . .
H00C H 0.557920 -0.120008 0.078187 0.039 Uiso 1 1 calc R U . . .
C00F C 0.6018(4) 0.4147(2) 0.2335(2) 0.0289(7) Uani 1 1 d . . . . .
C00G C 0.7611(4) 0.2363(2) 0.18249(18) 0.0242(7) Uani 1 1 d . . . . .
C00H C 1.0089(4) -0.0453(2) 0.07695(19) 0.0283(8) Uani 1 1 d . . . . .
C00I C 0.7528(4) 0.2636(2) 0.11193(19) 0.0239(7) Uani 1 1 d . . . . .
C00J C 0.6050(4) 0.2726(2) 0.33794(18) 0.0251(7) Uani 1 1 d . . . . .
C00K C 0.8877(4) 0.0945(2) 0.29571(18) 0.0258(7) Uani 1 1 d . . . . .
H00K H 0.947058 0.146370 0.311331 0.031 Uiso 1 1 calc R U . . .
C00L C 0.6312(4) 0.2498(2) 0.0500(2) 0.0288(7) Uani 1 1 d . . . . .
H00L H 0.533986 0.217941 0.049134 0.035 Uiso 1 1 calc R U . . .
C00M C 0.8666(4) -0.0914(2) 0.0542(2) 0.0279(7) Uani 1 1 d . . . . .
C00N C 0.8325(5) -0.0433(2) 0.26631(19) 0.0313(8) Uani 1 1 d . . . . .
C00O C 0.8976(4) 0.3122(2) 0.1125(2) 0.0297(8) Uani 1 1 d . . . . .
C00P C 0.6806(4) -0.0056(2) 0.25859(18) 0.0282(7) Uani 1 1 d . . . . .
C00Q C 0.9583(4) 0.0208(2) 0.2898(2) 0.0311(8) Uani 1 1 d . . . . .
H00Q H 1.071622 0.013871 0.299703 0.037 Uiso 1 1 calc R U . . .
C00R C 0.9200(4) 0.2741(2) 0.22296(19) 0.0264(7) Uani 1 1 d . . . . .
H00R H 0.963270 0.268717 0.271643 0.032 Uiso 1 1 calc R U . . .
C00S C 0.4844(4) 0.3164(2) 0.3767(2) 0.0292(7) Uani 1 1 d . . . . .
C00T C 0.5384(5) 0.5377(3) 0.2049(2) 0.0364(9) Uani 1 1 d . . . . .
C00U C 0.7500(4) 0.2845(2) 0.39569(19) 0.0299(8) Uani 1 1 d . . . . .
H00U H 0.852527 0.264886 0.388400 0.036 Uiso 1 1 calc R U . . .
C00V C 0.5355(5) -0.0561(3) 0.2359(2) 0.0349(9) Uani 1 1 d . . . . .
H00V H 0.433472 -0.032466 0.231861 0.042 Uiso 1 1 calc R U . . .
C00W C 0.9991(5) 0.3179(2) 0.1825(2) 0.0339(8) Uani 1 1 d . . . . .
H00W H 1.102778 0.346901 0.198314 0.041 Uiso 1 1 calc R U . . .
C00X C 0.6526(5) 0.2827(3) -0.0104(2) 0.0333(8) Uani 1 1 d . . . . .
H00X H 0.569539 0.273146 -0.052689 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.4441(5) 0.1260(2) 0.53290(19) 0.0297(8) Uani 1 1 d . . . . .
C00Z C 0.6469(5) 0.5535(2) 0.2688(2) 0.0363(9) Uani 1 1 d . . . . .
C010 C 1.0927(4) 0.0990(3) 0.1461(2) 0.0334(8) Uani 1 1 d . . . . .
H01A H 1.174804 0.100951 0.114824 0.050 Uiso 1 1 calc R U . . .
H01B H 1.145355 0.091188 0.194609 0.050 Uiso 1 1 calc R U . . .
H01C H 1.038904 0.150638 0.151209 0.050 Uiso 1 1 calc R U . . .
C011 C 0.2564(4) 0.1706(3) 0.4322(2) 0.0350(9) Uani 1 1 d . . . . .
H01D H 0.253356 0.171196 0.380128 0.052 Uiso 1 1 calc R U . . .
H01E H 0.244685 0.226225 0.458512 0.052 Uiso 1 1 calc R U . . .
H01F H 0.167120 0.133614 0.437520 0.052 Uiso 1 1 calc R U . . .
C012 C 0.3225(5) 0.3300(2) 0.3499(2) 0.0330(8) Uani 1 1 d . . . . .
H012 H 0.275316 0.309230 0.300083 0.040 Uiso 1 1 calc R U . . .
C013 C 0.8298(5) -0.1778(3) 0.0153(2) 0.0389(9) Uani 1 1 d . . . . .
H01G H 0.752716 -0.179865 -0.030396 0.058 Uiso 1 1 calc R U . . .
H01H H 0.781897 -0.209304 0.046594 0.058 Uiso 1 1 calc R U . . .
H01I H 0.930346 -0.201555 0.004020 0.058 Uiso 1 1 calc R U . . .
C014 C 0.5551(5) 0.3485(3) 0.4508(2) 0.0352(9) Uani 1 1 d . . . . .
C015 C 1.1777(4) -0.0654(3) 0.0677(2) 0.0369(9) Uani 1 1 d . . . . .
H01J H 1.175648 -0.121660 0.039911 0.055 Uiso 1 1 calc R U . . .
H01K H 1.246270 -0.060749 0.115980 0.055 Uiso 1 1 calc R U . . .
H01L H 1.221949 -0.027130 0.040960 0.055 Uiso 1 1 calc R U . . .
C016 C 0.7207(5) 0.3270(3) 0.4612(2) 0.0361(9) Uani 1 1 d . . . . .
H016 H 0.796827 0.340003 0.505862 0.043 Uiso 1 1 calc R U . . .
C017 C 0.8360(6) -0.1285(3) 0.2482(2) 0.0406(10) Uani 1 1 d . . . . .
H017 H 0.936835 -0.153333 0.252132 0.049 Uiso 1 1 calc R U . . .
C018 C 0.5421(6) -0.1400(3) 0.2194(2) 0.0424(10) Uani 1 1 d . . . . .
H018 H 0.443984 -0.174088 0.204458 0.051 Uiso 1 1 calc R U . . .
C019 C 0.3225(5) 0.1350(3) 0.5831(2) 0.0411(10) Uani 1 1 d . . . . .
H01M H 0.293671 0.192178 0.592481 0.062 Uiso 1 1 calc R U . . .
H01N H 0.369251 0.119683 0.629502 0.062 Uiso 1 1 calc R U . . .
H01O H 0.224781 0.099138 0.560126 0.062 Uiso 1 1 calc R U . . .
C01A C 0.6989(5) 0.0765(3) 0.6056(2) 0.0387(9) Uani 1 1 d . . . . .
H01P H 0.721335 0.018865 0.591428 0.058 Uiso 1 1 calc R U . . .
H01Q H 0.640224 0.082817 0.646988 0.058 Uiso 1 1 calc R U . . .
H01R H 0.801665 0.110520 0.620114 0.058 Uiso 1 1 calc R U . . .
C01B C 0.7951(5) 0.3299(3) -0.0098(2) 0.0392(9) Uani 1 1 d . . . . .
H01S H 0.808356 0.351428 -0.051921 0.047 Uiso 1 1 calc R U . . .
C01C C 0.7949(6) 0.4657(3) 0.3495(2) 0.0419(10) Uani 1 1 d . . . . .
H01T H 0.843286 0.412950 0.339148 0.063 Uiso 1 1 calc R U . . .
H01U H 0.735136 0.466425 0.390119 0.063 Uiso 1 1 calc R U . . .
H01V H 0.881007 0.510239 0.363029 0.063 Uiso 1 1 calc R U . . .
C01D C 0.4051(5) 0.4122(3) 0.1176(2) 0.0417(10) Uani 1 1 d . . . . .
H01W H 0.454812 0.417163 0.074912 0.063 Uiso 1 1 calc R U . . .
H01X H 0.301012 0.437762 0.113782 0.063 Uiso 1 1 calc R U . . .
H01Y H 0.386574 0.353997 0.119034 0.063 Uiso 1 1 calc R U . . .
C01E C 0.9164(5) 0.3455(3) 0.0512(2) 0.0401(10) Uani 1 1 d . . . . .
H01Z H 1.011809 0.378566 0.051624 0.048 Uiso 1 1 calc R U . . .
C01F C 0.2322(5) 0.3743(3) 0.3977(2) 0.0440(10) Uani 1 1 d . . . . .
H010 H 0.122398 0.383477 0.380126 0.053 Uiso 1 1 calc R U . . .
C01G C 0.8202(5) 0.0905(3) 0.4670(2) 0.0379(9) Uani 1 1 d . . . . .
H011 H 0.820990 0.070647 0.414747 0.057 Uiso 1 1 calc R U . . .
H013 H 0.861386 0.048971 0.494769 0.057 Uiso 1 1 calc R U . . .
H014 H 0.889580 0.141499 0.484392 0.057 Uiso 1 1 calc R U . . .
C01H C 0.6928(6) -0.1762(3) 0.2246(2) 0.0452(11) Uani 1 1 d . . . . .
H015 H 0.694965 -0.234093 0.211533 0.054 Uiso 1 1 calc R U . . .
C01I C 0.3006(6) 0.4053(3) 0.4707(3) 0.0509(12) Uani 1 1 d . . . . .
H019 H 0.236770 0.435405 0.502221 0.061 Uiso 1 1 calc R U . . .
C01J C 0.4601(6) 0.3931(3) 0.4980(2) 0.0478(11) Uani 1 1 d . . . . .
H020 H 0.505354 0.414321 0.547992 0.057 Uiso 1 1 calc R U . . .
C01K C 0.4547(6) 0.5940(3) 0.1610(3) 0.0468(11) Uani 1 1 d . . . . .
H021 H 0.490310 0.650921 0.184655 0.070 Uiso 1 1 calc R U . . .
H022 H 0.336844 0.585495 0.157775 0.070 Uiso 1 1 calc R U . . .
H023 H 0.481365 0.582820 0.111592 0.070 Uiso 1 1 calc R U . . .
C01L C 0.7183(7) 0.6317(3) 0.3177(3) 0.0504(11) Uani 1 1 d . . . . .
H024 H 0.835571 0.636812 0.318108 0.076 Uiso 1 1 calc R U . . .
H025 H 0.698880 0.632030 0.367616 0.076 Uiso 1 1 calc R U . . .
H026 H 0.667420 0.677957 0.299650 0.076 Uiso 1 1 calc R U . . .
H16 H 0.507(5) 0.104(2) 0.132(2) 0.026(10) Uiso 1 1 d . . . . .
H17 H 0.379(5) 0.127(3) 0.285(2) 0.032(11) Uiso 1 1 d . . . . .
H4 H 0.423(5) 0.266(3) 0.191(2) 0.040(12) Uiso 1 1 d . . . . .
C1_1 C 0.9875(9) 0.6013(4) 0.1731(4) 0.0523(16) Uiso 0.721(3) 1 d D U P A 1
C2_1 C 1.0389(9) 0.5412(5) 0.2151(4) 0.0567(17) Uiso 0.721(3) 1 d D U P A 1
H2_1 H 0.994734 0.486114 0.198726 0.068 Uiso 0.721(3) 1 calc R U P A 1
C3_1 C 1.1551(11) 0.5620(5) 0.2809(5) 0.0613(18) Uiso 0.721(3) 1 d D U P A 1
H3_1 H 1.189214 0.521718 0.308814 0.074 Uiso 0.721(3) 1 calc R U P A 1
C4_1 C 1.2183(11) 0.6442(5) 0.3036(5) 0.067(2) Uiso 0.721(3) 1 d D U P A 1
H4_1 H 1.297390 0.660670 0.346979 0.080 Uiso 0.721(3) 1 calc R U P A 1
C5_1 C 1.1627(10) 0.7001(4) 0.2614(5) 0.0527(18) Uiso 0.721(3) 1 d D U P A 1
H5_1 H 1.201573 0.756216 0.275863 0.063 Uiso 0.721(3) 1 calc R U P A 1
C6_1 C 1.0496(10) 0.6740(5) 0.1977(4) 0.0530(19) Uiso 0.721(3) 1 d D U P A 1
H6_1 H 1.015297 0.714364 0.169883 0.064 Uiso 0.721(3) 1 calc R U P A 1
C7_1 C 0.8713(10) 0.5811(6) 0.1062(4) 0.0624(19) Uiso 0.721(3) 1 d D U P A 1
H7A_1 H 0.816776 0.630264 0.097008 0.094 Uiso 0.721(3) 1 calc R U P A 1
H7B_1 H 0.790577 0.538849 0.110519 0.094 Uiso 0.721(3) 1 calc R U P A 1
H7C_1 H 0.927234 0.560331 0.065492 0.094 Uiso 0.721(3) 1 calc R U P A 1
C1_3 C 1.075(3) 0.6985(13) 0.1984(14) 0.044(6) Uiso 0.107(3) 1 d D U P B 3
C2_3 C 1.099(3) 0.6286(16) 0.2314(13) 0.052(6) Uiso 0.107(3) 1 d D U P B 3
H2_3 H 1.177071 0.632565 0.275089 0.062 Uiso 0.107(3) 1 calc R U P B 3
C3_3 C 1.008(4) 0.5528(14) 0.1996(14) 0.034(5) Uiso 0.107(3) 1 d D U P B 3
H3_3 H 1.019034 0.506828 0.222877 0.041 Uiso 0.107(3) 1 calc R U P B 3
C4_3 C 0.901(3) 0.5481(12) 0.1327(13) 0.024(5) Uiso 0.107(3) 1 d D U P B 3
H4_3 H 0.846386 0.497186 0.106870 0.028 Uiso 0.107(3) 1 calc R U P B 3
C5_3 C 0.876(3) 0.6189(14) 0.1054(12) 0.023(5) Uiso 0.107(3) 1 d D U P B 3
H5_3 H 0.800286 0.618172 0.061746 0.028 Uiso 0.107(3) 1 calc R U P B 3
C6_3 C 0.964(3) 0.6910(12) 0.1424(13) 0.030(5) Uiso 0.107(3) 1 d D U P B 3
H6_3 H 0.938768 0.739392 0.124127 0.037 Uiso 0.107(3) 1 calc R U P B 3
C7_3 C 1.166(5) 0.7754(17) 0.229(2) 0.086(11) Uiso 0.107(3) 1 d D U P B 3
H7A_3 H 1.215177 0.795162 0.191557 0.128 Uiso 0.107(3) 1 calc R U P B 3
H7B_3 H 1.252613 0.767887 0.269379 0.128 Uiso 0.107(3) 1 calc R U P B 3
H7C_3 H 1.093842 0.815571 0.248759 0.128 Uiso 0.107(3) 1 calc R U P B 3
C1_4 C 1.205(2) 0.5823(9) 0.3146(9) 0.031(3) Uiso 0.172(3) 1 d D U P C 4
C2_4 C 1.0898(18) 0.5487(7) 0.2503(8) 0.017(3) Uiso 0.172(3) 1 d D U P C 4
H2_4 H 1.052859 0.492391 0.241129 0.021 Uiso 0.172(3) 1 calc R U P C 4
C3_4 C 1.0295(19) 0.5988(9) 0.1997(8) 0.021(3) Uiso 0.172(3) 1 d D U P C 4
H3_4 H 0.952569 0.576987 0.156606 0.025 Uiso 0.172(3) 1 calc R U P C 4
C4_4 C 1.088(2) 0.6821(9) 0.2157(9) 0.015(3) Uiso 0.172(3) 1 d D U P C 4
H4_4 H 1.049273 0.717982 0.183886 0.019 Uiso 0.172(3) 1 calc R U P C 4
C5_4 C 1.202(2) 0.7105(8) 0.2781(9) 0.021(4) Uiso 0.172(3) 1 d D U P C 4
H5_4 H 1.246042 0.765680 0.288710 0.026 Uiso 0.172(3) 1 calc R U P C 4
C6_4 C 1.250(3) 0.6578(9) 0.3250(10) 0.033(4) Uiso 0.172(3) 1 d D U P C 4
H6_4 H 1.324076 0.680208 0.368984 0.039 Uiso 0.172(3) 1 calc R U P C 4
C7_4 C 1.269(4) 0.5319(15) 0.3651(16) 0.102(10) Uiso 0.172(3) 1 d D U P C 4
H7A_4 H 1.323704 0.566985 0.411222 0.153 Uiso 0.172(3) 1 calc R U P C 4
H7B_4 H 1.347882 0.496680 0.344025 0.153 Uiso 0.172(3) 1 calc R U P C 4
H7C_4 H 1.180534 0.497701 0.374706 0.153 Uiso 0.172(3) 1 calc R U P C 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00G 2.002(4) . ?
Al01 C00C 2.059(3) . ?
Al01 C00A 2.073(3) . ?
Al01 H16 1.57(4) . ?
Al02 C00A 2.007(3) . ?
Al02 C00J 2.026(4) . ?
Al02 C00B 2.063(4) . ?
Al02 H17 1.48(4) . ?
Al03 C00J 2.009(3) . ?
Al03 C00G 2.030(3) . ?
Al03 C00F 2.056(4) . ?
Al03 H4 1.49(4) . ?
N004 C00C 1.355(4) . ?
N004 C00H 1.391(5) . ?
N004 C010 1.457(5) . ?
N005 C00C 1.348(5) . ?
N005 C00M 1.389(4) . ?
N005 C00E 1.463(4) . ?
N006 C00B 1.352(5) . ?
N006 C00D 1.394(4) . ?
N006 C01G 1.459(4) . ?
N007 C00F 1.354(5) . ?
N007 C00T 1.381(5) . ?
N007 C01D 1.464(5) . ?
N008 C00B 1.357(4) . ?
N008 C00Y 1.385(5) . ?
N008 C011 1.456(5) . ?
N009 C00F 1.352(5) . ?
N009 C00Z 1.394(5) . ?
N009 C01C 1.451(5) . ?
C00A C00K 1.464(5) . ?
C00A C00P 1.465(5) . ?
C00D C00Y 1.353(5) . ?
C00D C01A 1.478(5) . ?
C00E H00A 0.9800 . ?
C00E H00B 0.9800 . ?
C00E H00C 0.9800 . ?
C00G C00R 1.470(5) . ?
C00G C00I 1.475(5) . ?
C00H C00M 1.351(5) . ?
C00H C015 1.493(4) . ?
C00I C00L 1.391(5) . ?
C00I C00O 1.428(5) . ?
C00J C00U 1.468(5) . ?
C00J C00S 1.476(4) . ?
C00K C00Q 1.372(5) . ?
C00K H00K 0.9500 . ?
C00L C00X 1.387(5) . ?
C00L H00L 0.9500 . ?
C00M C013 1.482(6) . ?
C00N C017 1.396(6) . ?
C00N C00Q 1.423(6) . ?
C00N C00P 1.434(5) . ?
C00O C01E 1.401(5) . ?
C00O C00W 1.429(5) . ?
C00P C00V 1.407(5) . ?
C00Q H00Q 0.9500 . ?
C00R C00W 1.375(5) . ?
C00R H00R 0.9500 . ?
C00S C012 1.405(5) . ?
C00S C014 1.418(5) . ?
C00T C00Z 1.358(6) . ?
C00T C01K 1.480(6) . ?
C00U C016 1.369(5) . ?
C00U H00U 0.9500 . ?
C00V C018 1.376(6) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C01B 1.400(6) . ?
C00X H00X 0.9500 . ?
C00Y C019 1.494(5) . ?
C00Z C01L 1.487(6) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 C01F 1.394(5) . ?
C012 H012 0.9500 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 C01J 1.416(5) . ?
C014 C016 1.433(6) . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H016 0.9500 . ?
C017 C01H 1.371(7) . ?
C017 H017 0.9500 . ?
C018 C01H 1.412(7) . ?
C018 H018 0.9500 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B C01E 1.377(6) . ?
C01B H01S 0.9500 . ?
C01C H01T 0.9800 . ?
C01C H01U 0.9800 . ?
C01C H01V 0.9800 . ?
C01D H01W 0.9800 . ?
C01D H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01E H01Z 0.9500 . ?
C01F C01I 1.392(7) . ?
C01F H010 0.9500 . ?
C01G H011 0.9800 . ?
C01G H013 0.9800 . ?
C01G H014 0.9800 . ?
C01H H015 0.9500 . ?
C01I C01J 1.384(7) . ?
C01I H019 0.9500 . ?
C01J H020 0.9500 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01K H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01L H026 0.9800 . ?
C1_1 C6_1 1.269(10) . ?
C1_1 C2_1 1.422(10) . ?
C1_1 C7_1 1.433(10) . ?
C2_1 C3_1 1.420(10) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.407(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.378(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(10) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_3 C6_3 1.268(11) . ?
C1_3 C2_3 1.423(10) . ?
C1_3 C7_3 1.433(11) . ?
C2_3 C3_3 1.423(11) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.408(12) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.378(11) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.384(11) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C1_4 C6_4 1.268(11) . ?
C1_4 C2_4 1.423(10) . ?
C1_4 C7_4 1.434(11) . ?
C2_4 C3_4 1.424(11) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.410(11) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.377(11) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.383(11) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00G Al01 C00C 116.37(13) . . ?
C00G Al01 C00A 112.45(14) . . ?
C00C Al01 C00A 103.12(13) . . ?
C00G Al01 H16 108.3(14) . . ?
C00C Al01 H16 104.6(14) . . ?
C00A Al01 H16 111.7(14) . . ?
C00A Al02 C00J 112.03(14) . . ?
C00A Al02 C00B 113.08(14) . . ?
C00J Al02 C00B 104.63(14) . . ?
C00A Al02 H17 112.4(16) . . ?
C00J Al02 H17 111.6(16) . . ?
C00B Al02 H17 102.5(16) . . ?
C00J Al03 C00G 112.92(14) . . ?
C00J Al03 C00F 110.65(15) . . ?
C00G Al03 C00F 109.58(14) . . ?
C00J Al03 H4 111.8(17) . . ?
C00G Al03 H4 110.8(17) . . ?
C00F Al03 H4 100.3(17) . . ?
C00C N004 C00H 111.1(3) . . ?
C00C N004 C010 124.4(3) . . ?
C00H N004 C010 124.4(3) . . ?
C00C N005 C00M 112.0(3) . . ?
C00C N005 C00E 125.7(3) . . ?
C00M N005 C00E 122.2(3) . . ?
C00B N006 C00D 111.9(3) . . ?
C00B N006 C01G 124.4(3) . . ?
C00D N006 C01G 123.6(3) . . ?
C00F N007 C00T 112.2(3) . . ?
C00F N007 C01D 125.0(3) . . ?
C00T N007 C01D 122.8(3) . . ?
C00B N008 C00Y 111.7(3) . . ?
C00B N008 C011 125.3(3) . . ?
C00Y N008 C011 123.0(3) . . ?
C00F N009 C00Z 112.1(3) . . ?
C00F N009 C01C 124.1(3) . . ?
C00Z N009 C01C 123.9(3) . . ?
C00K C00A C00P 102.3(3) . . ?
C00K C00A Al02 126.6(3) . . ?
C00P C00A Al02 117.8(2) . . ?
C00K C00A Al01 98.5(2) . . ?
C00P C00A Al01 105.3(2) . . ?
Al02 C00A Al01 102.78(15) . . ?
N006 C00B N008 103.9(3) . . ?
N006 C00B Al02 130.8(2) . . ?
N008 C00B Al02 125.3(3) . . ?
N005 C00C N004 104.2(3) . . ?
N005 C00C Al01 125.0(2) . . ?
N004 C00C Al01 130.2(3) . . ?
C00Y C00D N006 105.9(3) . . ?
C00Y C00D C01A 131.5(3) . . ?
N006 C00D C01A 122.6(3) . . ?
N005 C00E H00A 109.5 . . ?
N005 C00E H00B 109.5 . . ?
H00A C00E H00B 109.5 . . ?
N005 C00E H00C 109.5 . . ?
H00A C00E H00C 109.5 . . ?
H00B C00E H00C 109.5 . . ?
N009 C00F N007 103.6(3) . . ?
N009 C00F Al03 128.8(3) . . ?
N007 C00F Al03 127.2(3) . . ?
C00R C00G C00I 101.9(3) . . ?
C00R C00G Al01 124.1(2) . . ?
C00I C00G Al01 114.8(2) . . ?
C00R C00G Al03 107.2(2) . . ?
C00I C00G Al03 108.2(2) . . ?
Al01 C00G Al03 99.71(14) . . ?
C00M C00H N004 106.8(3) . . ?
C00M C00H C015 130.4(4) . . ?
N004 C00H C015 122.8(3) . . ?
C00L C00I C00O 119.4(3) . . ?
C00L C00I C00G 130.7(3) . . ?
C00O C00I C00G 109.9(3) . . ?
C00U C00J C00S 101.9(3) . . ?
C00U C00J Al03 127.8(2) . . ?
C00S C00J Al03 112.4(2) . . ?
C00U C00J Al02 101.7(2) . . ?
C00S C00J Al02 108.3(2) . . ?
Al03 C00J Al02 103.25(16) . . ?
C00Q C00K C00A 112.2(3) . . ?
C00Q C00K H00K 123.9 . . ?
C00A C00K H00K 123.9 . . ?
C00X C00L C00I 119.7(3) . . ?
C00X C00L H00L 120.1 . . ?
C00I C00L H00L 120.1 . . ?
C00H C00M N005 105.9(3) . . ?
C00H C00M C013 131.3(3) . . ?
N005 C00M C013 122.7(3) . . ?
C017 C00N C00Q 132.2(4) . . ?
C017 C00N C00P 120.3(4) . . ?
C00Q C00N C00P 107.4(3) . . ?
C01E C00O C00I 120.1(4) . . ?
C01E C00O C00W 132.2(4) . . ?
C00I C00O C00W 107.7(3) . . ?
C00V C00P C00N 118.8(4) . . ?
C00V C00P C00A 131.4(3) . . ?
C00N C00P C00A 109.8(3) . . ?
C00K C00Q C00N 108.2(3) . . ?
C00K C00Q H00Q 125.9 . . ?
C00N C00Q H00Q 125.9 . . ?
C00W C00R C00G 112.5(3) . . ?
C00W C00R H00R 123.8 . . ?
C00G C00R H00R 123.8 . . ?
C012 C00S C014 120.3(3) . . ?
C012 C00S C00J 129.6(3) . . ?
C014 C00S C00J 110.0(3) . . ?
C00Z C00T N007 106.4(3) . . ?
C00Z C00T C01K 130.9(4) . . ?
N007 C00T C01K 122.7(4) . . ?
C016 C00U C00J 112.3(3) . . ?
C016 C00U H00U 123.9 . . ?
C00J C00U H00U 123.9 . . ?
C018 C00V C00P 119.7(4) . . ?
C018 C00V H00V 120.2 . . ?
C00P C00V H00V 120.2 . . ?
C00R C00W C00O 107.9(3) . . ?
C00R C00W H00W 126.0 . . ?
C00O C00W H00W 126.0 . . ?
C00L C00X C01B 120.8(4) . . ?
C00L C00X H00X 119.6 . . ?
C01B C00X H00X 119.6 . . ?
C00D C00Y N008 106.7(3) . . ?
C00D C00Y C019 130.9(3) . . ?
N008 C00Y C019 122.4(3) . . ?
C00T C00Z N009 105.7(4) . . ?
C00T C00Z C01L 131.8(4) . . ?
N009 C00Z C01L 122.5(4) . . ?
N004 C010 H01A 109.5 . . ?
N004 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
N004 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N008 C011 H01D 109.5 . . ?
N008 C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
N008 C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C01F C012 C00S 119.0(4) . . ?
C01F C012 H012 120.5 . . ?
C00S C012 H012 120.5 . . ?
C00M C013 H01G 109.5 . . ?
C00M C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00M C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C01J C014 C00S 119.4(4) . . ?
C01J C014 C016 133.1(4) . . ?
C00S C014 C016 107.6(3) . . ?
C00H C015 H01J 109.5 . . ?
C00H C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C00H C015 H01L 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00U C016 C014 108.1(3) . . ?
C00U C016 H016 126.0 . . ?
C014 C016 H016 126.0 . . ?
C01H C017 C00N 119.5(4) . . ?
C01H C017 H017 120.2 . . ?
C00N C017 H017 120.2 . . ?
C00V C018 C01H 120.9(4) . . ?
C00V C018 H018 119.6 . . ?
C01H C018 H018 119.6 . . ?
C00Y C019 H01M 109.5 . . ?
C00Y C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
C00Y C019 H01O 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C00D C01A H01P 109.5 . . ?
C00D C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C00D C01A H01R 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C01E C01B C00X 120.7(3) . . ?
C01E C01B H01S 119.7 . . ?
C00X C01B H01S 119.7 . . ?
N009 C01C H01T 109.5 . . ?
N009 C01C H01U 109.5 . . ?
H01T C01C H01U 109.5 . . ?
N009 C01C H01V 109.5 . . ?
H01T C01C H01V 109.5 . . ?
H01U C01C H01V 109.5 . . ?
N007 C01D H01W 109.5 . . ?
N007 C01D H01X 109.5 . . ?
H01W C01D H01X 109.5 . . ?
N007 C01D H01Y 109.5 . . ?
H01W C01D H01Y 109.5 . . ?
H01X C01D H01Y 109.5 . . ?
C01B C01E C00O 119.4(4) . . ?
C01B C01E H01Z 120.3 . . ?
C00O C01E H01Z 120.3 . . ?
C01I C01F C012 120.9(4) . . ?
C01I C01F H010 119.5 . . ?
C012 C01F H010 119.5 . . ?
N006 C01G H011 109.5 . . ?
N006 C01G H013 109.5 . . ?
H011 C01G H013 109.5 . . ?
N006 C01G H014 109.5 . . ?
H011 C01G H014 109.5 . . ?
H013 C01G H014 109.5 . . ?
C017 C01H C018 120.7(4) . . ?
C017 C01H H015 119.7 . . ?
C018 C01H H015 119.6 . . ?
C01J C01I C01F 121.0(4) . . ?
C01J C01I H019 119.5 . . ?
C01F C01I H019 119.5 . . ?
C01I C01J C014 119.4(4) . . ?
C01I C01J H020 120.3 . . ?
C014 C01J H020 120.3 . . ?
C00T C01K H021 109.5 . . ?
C00T C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C00T C01K H023 109.5 . . ?
H021 C01K H023 109.5 . . ?
H022 C01K H023 109.5 . . ?
C00Z C01L H024 109.5 . . ?
C00Z C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C00Z C01L H026 109.5 . . ?
H024 C01L H026 109.5 . . ?
H025 C01L H026 109.5 . . ?
C6_1 C1_1 C2_1 116.7(7) . . ?
C6_1 C1_1 C7_1 121.4(7) . . ?
C2_1 C1_1 C7_1 121.8(7) . . ?
C3_1 C2_1 C1_1 121.2(7) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C4_1 C3_1 C2_1 118.0(8) . . ?
C4_1 C3_1 H3_1 121.0 . . ?
C2_1 C3_1 H3_1 121.0 . . ?
C5_1 C4_1 C3_1 118.4(8) . . ?
C5_1 C4_1 H4_1 120.8 . . ?
C3_1 C4_1 H4_1 120.8 . . ?
C4_1 C5_1 C6_1 119.5(7) . . ?
C4_1 C5_1 H5_1 120.2 . . ?
C6_1 C5_1 H5_1 120.2 . . ?
C1_1 C6_1 C5_1 126.1(7) . . ?
C1_1 C6_1 H6_1 116.9 . . ?
C5_1 C6_1 H6_1 116.9 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_3 C1_3 C2_3 117.0(9) . . ?
C6_3 C1_3 C7_3 121.5(10) . . ?
C2_3 C1_3 C7_3 121.5(10) . . ?
C3_3 C2_3 C1_3 120.6(9) . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 118.0(10) . . ?
C4_3 C3_3 H3_3 121.0 . . ?
C2_3 C3_3 H3_3 121.0 . . ?
C5_3 C4_3 C3_3 118.5(9) . . ?
C5_3 C4_3 H4_3 120.8 . . ?
C3_3 C4_3 H4_3 120.8 . . ?
C4_3 C5_3 C6_3 119.1(9) . . ?
C4_3 C5_3 H5_3 120.4 . . ?
C6_3 C5_3 H5_3 120.4 . . ?
C1_3 C6_3 C5_3 126.1(10) . . ?
C1_3 C6_3 H6_3 116.9 . . ?
C5_3 C6_3 H6_3 116.9 . . ?
C1_3 C7_3 H7A_3 109.5 . . ?
C1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C6_4 C1_4 C2_4 117.7(9) . . ?
C6_4 C1_4 C7_4 121.3(10) . . ?
C2_4 C1_4 C7_4 121.0(9) . . ?
C1_4 C2_4 C3_4 120.6(9) . . ?
C1_4 C2_4 H2_4 119.7 . . ?
C3_4 C2_4 H2_4 119.7 . . ?
C4_4 C3_4 C2_4 117.7(9) . . ?
C4_4 C3_4 H3_4 121.2 . . ?
C2_4 C3_4 H3_4 121.2 . . ?
C5_4 C4_4 C3_4 119.0(9) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 119.3(8) . . ?
C4_4 C5_4 H5_4 120.3 . . ?
C6_4 C5_4 H5_4 120.3 . . ?
C1_4 C6_4 C5_4 125.7(9) . . ?
C1_4 C6_4 H6_4 117.2 . . ?
C5_4 C6_4 H6_4 117.2 . . ?
C1_4 C7_4 H7A_4 109.5 . . ?
C1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00D N006 C00B N008 -0.4(4) . . . . ?
C01G N006 C00B N008 -175.8(4) . . . . ?
C00D N006 C00B Al02 177.9(3) . . . . ?
C01G N006 C00B Al02 2.5(6) . . . . ?
C00Y N008 C00B N006 0.3(4) . . . . ?
C011 N008 C00B N006 178.9(3) . . . . ?
C00Y N008 C00B Al02 -178.1(3) . . . . ?
C011 N008 C00B Al02 0.5(5) . . . . ?
C00M N005 C00C N004 1.3(4) . . . . ?
C00E N005 C00C N004 -175.3(3) . . . . ?
C00M N005 C00C Al01 -169.9(2) . . . . ?
C00E N005 C00C Al01 13.6(5) . . . . ?
C00H N004 C00C N005 -1.9(4) . . . . ?
C010 N004 C00C N005 -179.9(3) . . . . ?
C00H N004 C00C Al01 168.6(3) . . . . ?
C010 N004 C00C Al01 -9.4(5) . . . . ?
C00B N006 C00D C00Y 0.3(4) . . . . ?
C01G N006 C00D C00Y 175.8(4) . . . . ?
C00B N006 C00D C01A 179.0(4) . . . . ?
C01G N006 C00D C01A -5.6(6) . . . . ?
C00Z N009 C00F N007 0.7(4) . . . . ?
C01C N009 C00F N007 179.3(3) . . . . ?
C00Z N009 C00F Al03 -172.3(3) . . . . ?
C01C N009 C00F Al03 6.3(5) . . . . ?
C00T N007 C00F N009 -0.6(4) . . . . ?
C01D N007 C00F N009 178.9(3) . . . . ?
C00T N007 C00F Al03 172.5(3) . . . . ?
C01D N007 C00F Al03 -7.9(5) . . . . ?
C00C N004 C00H C00M 1.9(4) . . . . ?
C010 N004 C00H C00M 179.9(3) . . . . ?
C00C N004 C00H C015 -178.7(3) . . . . ?
C010 N004 C00H C015 -0.7(5) . . . . ?
C00R C00G C00I C00L -178.7(3) . . . . ?
Al01 C00G C00I C00L 44.5(4) . . . . ?
Al03 C00G C00I C00L -65.9(4) . . . . ?
C00R C00G C00I C00O 0.7(4) . . . . ?
Al01 C00G C00I C00O -136.1(3) . . . . ?
Al03 C00G C00I C00O 113.5(3) . . . . ?
C00P C00A C00K C00Q 2.1(4) . . . . ?
Al02 C00A C00K C00Q 141.3(3) . . . . ?
Al01 C00A C00K C00Q -105.8(3) . . . . ?
C00O C00I C00L C00X 0.5(5) . . . . ?
C00G C00I C00L C00X 179.9(3) . . . . ?
N004 C00H C00M N005 -1.1(4) . . . . ?
C015 C00H C00M N005 179.7(4) . . . . ?
N004 C00H C00M C013 -177.8(4) . . . . ?
C015 C00H C00M C013 2.9(7) . . . . ?
C00C N005 C00M C00H -0.1(4) . . . . ?
C00E N005 C00M C00H 176.5(3) . . . . ?
C00C N005 C00M C013 177.0(3) . . . . ?
C00E N005 C00M C013 -6.4(5) . . . . ?
C00L C00I C00O C01E 0.0(5) . . . . ?
C00G C00I C00O C01E -179.5(3) . . . . ?
C00L C00I C00O C00W 178.8(3) . . . . ?
C00G C00I C00O C00W -0.7(4) . . . . ?
C017 C00N C00P C00V 3.0(5) . . . . ?
C00Q C00N C00P C00V -179.9(3) . . . . ?
C017 C00N C00P C00A -175.3(3) . . . . ?
C00Q C00N C00P C00A 1.8(4) . . . . ?
C00K C00A C00P C00V 179.6(3) . . . . ?
Al02 C00A C00P C00V 36.0(5) . . . . ?
Al01 C00A C00P C00V -77.8(4) . . . . ?
C00K C00A C00P C00N -2.3(3) . . . . ?
Al02 C00A C00P C00N -146.0(2) . . . . ?
Al01 C00A C00P C00N 100.2(3) . . . . ?
C00A C00K C00Q C00N -1.1(4) . . . . ?
C017 C00N C00Q C00K 176.2(4) . . . . ?
C00P C00N C00Q C00K -0.5(4) . . . . ?
C00I C00G C00R C00W -0.5(4) . . . . ?
Al01 C00G C00R C00W 130.9(3) . . . . ?
Al03 C00G C00R C00W -114.0(3) . . . . ?
C00U C00J C00S C012 177.3(4) . . . . ?
Al03 C00J C00S C012 37.4(5) . . . . ?
Al02 C00J C00S C012 -76.0(4) . . . . ?
C00U C00J C00S C014 -1.4(4) . . . . ?
Al03 C00J C00S C014 -141.2(3) . . . . ?
Al02 C00J C00S C014 105.3(3) . . . . ?
C00F N007 C00T C00Z 0.3(4) . . . . ?
C01D N007 C00T C00Z -179.3(3) . . . . ?
C00F N007 C00T C01K -179.3(3) . . . . ?
C01D N007 C00T C01K 1.1(6) . . . . ?
C00S C00J C00U C016 2.0(4) . . . . ?
Al03 C00J C00U C016 133.0(3) . . . . ?
Al02 C00J C00U C016 -109.9(3) . . . . ?
C00N C00P C00V C018 -2.0(5) . . . . ?
C00A C00P C00V C018 176.0(3) . . . . ?
C00G C00R C00W C00O 0.1(4) . . . . ?
C01E C00O C00W C00R 179.0(4) . . . . ?
C00I C00O C00W C00R 0.4(4) . . . . ?
C00I C00L C00X C01B -0.1(6) . . . . ?
N006 C00D C00Y N008 -0.1(4) . . . . ?
C01A C00D C00Y N008 -178.5(4) . . . . ?
N006 C00D C00Y C019 -179.7(4) . . . . ?
C01A C00D C00Y C019 1.8(8) . . . . ?
C00B N008 C00Y C00D -0.1(4) . . . . ?
C011 N008 C00Y C00D -178.8(4) . . . . ?
C00B N008 C00Y C019 179.5(4) . . . . ?
C011 N008 C00Y C019 0.9(6) . . . . ?
N007 C00T C00Z N009 0.2(4) . . . . ?
C01K C00T C00Z N009 179.7(4) . . . . ?
N007 C00T C00Z C01L -178.7(4) . . . . ?
C01K C00T C00Z C01L 0.8(7) . . . . ?
C00F N009 C00Z C00T -0.6(4) . . . . ?
C01C N009 C00Z C00T -179.1(4) . . . . ?
C00F N009 C00Z C01L 178.4(4) . . . . ?
C01C N009 C00Z C01L -0.1(6) . . . . ?
C014 C00S C012 C01F -0.9(6) . . . . ?
C00J C00S C012 C01F -179.5(4) . . . . ?
C012 C00S C014 C01J 1.1(6) . . . . ?
C00J C00S C014 C01J 180.0(4) . . . . ?
C012 C00S C014 C016 -178.4(4) . . . . ?
C00J C00S C014 C016 0.5(5) . . . . ?
C00J C00U C016 C014 -1.8(5) . . . . ?
C01J C014 C016 C00U -178.6(5) . . . . ?
C00S C014 C016 C00U 0.8(5) . . . . ?
C00Q C00N C017 C01H -177.9(4) . . . . ?
C00P C00N C017 C01H -1.6(5) . . . . ?
C00P C00V C018 C01H -0.5(5) . . . . ?
C00L C00X C01B C01E -0.8(6) . . . . ?
C00X C01B C01E C00O 1.3(6) . . . . ?
C00I C00O C01E C01B -0.9(6) . . . . ?
C00W C00O C01E C01B -179.3(4) . . . . ?
C00S C012 C01F C01I 0.4(7) . . . . ?
C00N C017 C01H C018 -0.9(6) . . . . ?
C00V C018 C01H C017 2.0(6) . . . . ?
C012 C01F C01I C01J 0.0(8) . . . . ?
C01F C01I C01J C014 0.3(8) . . . . ?
C00S C014 C01J C01I -0.8(7) . . . . ?
C016 C014 C01J C01I 178.5(5) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.5(10) . . . . ?
C7_1 C1_1 C2_1 C3_1 179.5(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0(10) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.8(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.2(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.1(12) . . . . ?
C7_1 C1_1 C6_1 C5_1 -179.8(8) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.7(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 4(2) . . . . ?
C7_3 C1_3 C2_3 C3_3 -180(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 3.5(19) . . . . ?
C2_3 C3_3 C4_3 C5_3 -7(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 3(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -8(4) . . . . ?
C7_3 C1_3 C6_3 C5_3 176(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 4(5) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.5(18) . . . . ?
C7_4 C1_4 C2_4 C3_4 -179(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 1(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -3(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -2(3) . . . . ?
C7_4 C1_4 C6_4 C5_4 177(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 4(3) . . . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_compound_18
_database_code_depnum_ccdc_archive 'CCDC 2328358'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H31 Al N2'
_chemical_formula_sum            'C33 H31 Al N2'
_chemical_formula_weight         482.58

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'
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'

_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                   12.14390(10)
_cell_length_b                   13.0413(2)
_cell_length_c                   16.6824(2)
_cell_angle_alpha                82.0080(10)
_cell_angle_beta                 88.6270(10)
_cell_angle_gamma                84.5490(10)
_cell_volume                     2604.38(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.9(6)
_cell_measurement_reflns_used    25400
_cell_measurement_theta_min      3.4870
_cell_measurement_theta_max      76.6270

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.853
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            53139
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.675
_diffrn_reflns_theta_max         77.701
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10928
_reflns_number_gt                9637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.9937P] 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         10928
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.05584(3) 0.27192(3) 0.91079(2) 0.02239(9) Uani 1 1 d . . . . .
Al02 Al 0.49734(3) 0.27232(3) 0.41273(2) 0.02355(9) Uani 1 1 d . . . . .
N003 N -0.18221(9) 0.27566(8) 0.98522(6) 0.0232(2) Uani 1 1 d . . . . .
N004 N 0.65303(9) 0.43222(8) 0.44398(6) 0.0229(2) Uani 1 1 d . . . . .
N005 N 0.73029(9) 0.27998(8) 0.48356(7) 0.0245(2) Uani 1 1 d . . . . .
N006 N -0.13621(9) 0.42836(8) 0.94336(6) 0.0227(2) Uani 1 1 d . . . . .
C007 C 0.43090(11) 0.17228(10) 0.56643(8) 0.0240(3) Uani 1 1 d . . . . .
C008 C 0.63600(11) 0.33034(10) 0.45015(8) 0.0241(3) Uani 1 1 d . . . . .
C009 C -0.09666(11) 0.32676(10) 0.95139(7) 0.0232(2) Uani 1 1 d . . . . .
C00A C 0.14690(11) 0.16870(10) 1.05686(8) 0.0243(3) Uani 1 1 d . . . . .
C00B C -0.15786(11) 0.27487(10) 0.75596(7) 0.0239(3) Uani 1 1 d . . . . .
C00C C 0.54164(11) 0.35301(10) 0.24997(7) 0.0255(3) Uani 1 1 d . . . . .
C00D C -0.27359(11) 0.34419(10) 0.99808(8) 0.0251(3) Uani 1 1 d . . . . .
C00E C 0.31515(11) 0.17704(10) 0.57826(8) 0.0243(3) Uani 1 1 d . . . . .
C00F C -0.11297(11) 0.37445(10) 0.73161(8) 0.0247(3) Uani 1 1 d . . . . .
C00G C -0.07089(11) 0.20231(10) 0.78875(7) 0.0237(3) Uani 1 1 d . . . . .
C00H C 0.26291(11) 0.16929(10) 1.06089(8) 0.0254(3) Uani 1 1 d . . . . .
C00I C -0.24448(11) 0.44091(10) 0.97116(8) 0.0247(3) Uani 1 1 d . . . . .
C00J C 0.49658(11) 0.19992(10) 0.62613(8) 0.0262(3) Uani 1 1 d . . . . .
H00J H 0.574705 0.196604 0.619561 0.031 Uiso 1 1 calc R U . . .
C00K C 0.80517(11) 0.34926(10) 0.49804(8) 0.0253(3) Uani 1 1 d . . . . .
C00L C 0.26658(11) 0.14045(10) 0.50984(8) 0.0256(3) Uani 1 1 d . . . . .
C00M C 0.75624(11) 0.44574(10) 0.47273(8) 0.0246(3) Uani 1 1 d . . . . .
C00N C 0.65371(11) 0.36593(10) 0.22967(8) 0.0255(3) Uani 1 1 d . . . . .
C00O C 0.26542(11) 0.21156(10) 0.64714(8) 0.0260(3) Uani 1 1 d . . . . .
H00O H 0.187266 0.216134 0.653757 0.031 Uiso 1 1 calc R U . . .
C00P C 0.08045(11) 0.19861(10) 1.12074(8) 0.0265(3) Uani 1 1 d . . . . .
H00P H 0.002283 0.199211 1.118621 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.00130(11) 0.36135(10) 0.74923(7) 0.0246(3) Uani 1 1 d . . . . .
C00R C 0.31164(11) 0.13041(10) 0.98910(8) 0.0268(3) Uani 1 1 d . . . . .
C00S C 0.71849(11) 0.26712(10) 0.25502(8) 0.0250(3) Uani 1 1 d . . . . .
C00T C 0.46051(11) 0.14069(10) 0.48523(8) 0.0255(3) Uani 1 1 d . . . . .
H00T H 0.520574 0.082406 0.487047 0.031 Uiso 1 1 calc R U . . .
C00U C -0.09170(12) 0.09917(10) 0.81402(8) 0.0273(3) Uani 1 1 d . . . . .
H00U H -0.033854 0.049567 0.835601 0.033 Uiso 1 1 calc R U . . .
C00V C 0.22555(11) 0.10519(10) 0.94213(8) 0.0260(3) Uani 1 1 d . . . . .
C00W C 0.11598(11) 0.13683(10) 0.97838(8) 0.0250(3) Uani 1 1 d . . . . .
H00W H 0.063712 0.081372 0.984321 0.030 Uiso 1 1 calc R U . . .
C00X C 0.35279(11) 0.11436(10) 0.45596(8) 0.0261(3) Uani 1 1 d . . . . .
C00Y C 0.44641(12) 0.23234(10) 0.69532(8) 0.0275(3) Uani 1 1 d . . . . .
H00Y H 0.491076 0.250287 0.736292 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.13004(12) 0.22748(10) 1.18742(8) 0.0285(3) Uani 1 1 d . . . . .
H00Z H 0.085250 0.246957 1.231295 0.034 Uiso 1 1 calc R U . . .
C010 C 0.03120(11) 0.25534(10) 0.79305(7) 0.0243(3) Uani 1 1 d . . . . .
H010 H 0.096802 0.218650 0.768356 0.029 Uiso 1 1 calc R U . . .
C011 C 0.53200(11) 0.24802(10) 0.29609(8) 0.0255(3) Uani 1 1 d . . . . .
H011 H 0.475009 0.209933 0.273335 0.031 Uiso 1 1 calc R U . . .
C012 C 0.60300(13) 0.54188(11) 0.16923(8) 0.0323(3) Uani 1 1 d . . . . .
H012 H 0.623044 0.606851 0.142737 0.039 Uiso 1 1 calc R U . . .
C013 C 0.68425(12) 0.46065(11) 0.18959(8) 0.0291(3) Uani 1 1 d . . . . .
H013 H 0.759654 0.469320 0.176459 0.035 Uiso 1 1 calc R U . . .
C014 C 0.46065(12) 0.43499(11) 0.22805(8) 0.0296(3) Uani 1 1 d . . . . .
H014 H 0.385016 0.426854 0.240730 0.036 Uiso 1 1 calc R U . . .
C015 C 0.64546(11) 0.19532(10) 0.29132(8) 0.0254(3) Uani 1 1 d . . . . .
C016 C 0.57754(12) 0.51847(10) 0.40604(8) 0.0272(3) Uani 1 1 d . . . . .
H01A H 0.574072 0.575966 0.438377 0.041 Uiso 1 1 calc R U . . .
H01B H 0.503567 0.495165 0.402971 0.041 Uiso 1 1 calc R U . . .
H01C H 0.604416 0.542068 0.351346 0.041 Uiso 1 1 calc R U . . .
C017 C 0.33142(12) 0.23903(10) 0.70569(8) 0.0270(3) Uani 1 1 d . . . . .
H017 H 0.298632 0.262442 0.752959 0.032 Uiso 1 1 calc R U . . .
C018 C 0.06600(12) 0.44400(11) 0.72672(8) 0.0287(3) Uani 1 1 d . . . . .
H018 H 0.143030 0.435984 0.737481 0.034 Uiso 1 1 calc R U . . .
C019 C 0.32736(13) 0.07298(11) 0.38644(8) 0.0308(3) Uani 1 1 d . . . . .
H019 H 0.384346 0.053822 0.349886 0.037 Uiso 1 1 calc R U . . .
C01A C 0.15701(12) 0.12626(11) 0.49453(9) 0.0297(3) Uani 1 1 d . . . . .
H01D H 0.099674 0.143692 0.531371 0.036 Uiso 1 1 calc R U . . .
C01B C 0.68660(12) 0.09301(11) 0.31879(8) 0.0299(3) Uani 1 1 d . . . . .
H01E H 0.638520 0.044230 0.343578 0.036 Uiso 1 1 calc R U . . .
C01C C 0.83110(12) 0.23685(11) 0.24684(8) 0.0291(3) Uani 1 1 d . . . . .
H01F H 0.880034 0.285399 0.222988 0.035 Uiso 1 1 calc R U . . .
C01D C 0.91683(11) 0.31525(12) 0.53254(9) 0.0319(3) Uani 1 1 d . . . . .
H01G H 0.950272 0.375562 0.547028 0.048 Uiso 1 1 calc R U . . .
H01H H 0.963737 0.283538 0.492293 0.048 Uiso 1 1 calc R U . . .
H01I H 0.909932 0.264259 0.580991 0.048 Uiso 1 1 calc R U . . .
C01E C 0.79807(12) 0.54946(10) 0.47194(9) 0.0291(3) Uani 1 1 d . . . . .
H01J H 0.871706 0.540784 0.496109 0.044 Uiso 1 1 calc R U . . .
H01K H 0.747462 0.592175 0.503201 0.044 Uiso 1 1 calc R U . . .
H01L H 0.802597 0.583748 0.415986 0.044 Uiso 1 1 calc R U . . .
C01F C 0.24477(12) 0.22825(11) 1.19083(8) 0.0295(3) Uani 1 1 d . . . . .
H01M H 0.277105 0.248750 1.236699 0.035 Uiso 1 1 calc R U . . .
C01G C -0.07642(12) 0.51552(10) 0.90619(8) 0.0276(3) Uani 1 1 d . . . . .
H01N H -0.086160 0.571911 0.939631 0.041 Uiso 1 1 calc R U . . .
H01O H -0.105505 0.540560 0.851987 0.041 Uiso 1 1 calc R U . . .
H01P H 0.002449 0.492436 0.902074 0.041 Uiso 1 1 calc R U . . .
C01H C 0.31168(12) 0.19940(11) 1.12794(8) 0.0290(3) Uani 1 1 d . . . . .
H01Q H 0.389692 0.200033 1.130279 0.035 Uiso 1 1 calc R U . . .
C01I C 0.25124(12) 0.05846(11) 0.87278(8) 0.0301(3) Uani 1 1 d . . . . .
H01R H 0.193992 0.041042 0.840727 0.036 Uiso 1 1 calc R U . . .
C01J C -0.18230(12) 0.16316(10) 1.00655(9) 0.0302(3) Uani 1 1 d . . . . .
H01S H -0.246652 0.139638 0.982516 0.045 Uiso 1 1 calc R U . . .
H01T H -0.185900 0.145751 1.065566 0.045 Uiso 1 1 calc R U . . .
H01U H -0.114410 0.128637 0.985881 0.045 Uiso 1 1 calc R U . . .
C01K C -0.16210(12) 0.46964(11) 0.69398(8) 0.0296(3) Uani 1 1 d . . . . .
H01V H -0.239084 0.478412 0.683025 0.036 Uiso 1 1 calc R U . . .
C01L C -0.26412(11) 0.24466(11) 0.74961(8) 0.0289(3) Uani 1 1 d . . . . .
H01W H -0.322494 0.293599 0.727973 0.035 Uiso 1 1 calc R U . . .
C01M C 0.01660(13) 0.53796(11) 0.68846(8) 0.0322(3) Uani 1 1 d . . . . .
H01X H 0.060547 0.594029 0.672691 0.039 Uiso 1 1 calc R U . . .
C01N C 0.75500(12) 0.16744(11) 0.50248(9) 0.0324(3) Uani 1 1 d . . . . .
H01Y H 0.769445 0.149138 0.560494 0.049 Uiso 1 1 calc R U . . .
H01Z H 0.820398 0.145175 0.471497 0.049 Uiso 1 1 calc R U . . .
H015 H 0.691730 0.132537 0.488129 0.049 Uiso 1 1 calc R U . . .
C01O C -0.19763(12) 0.06984(11) 0.80729(8) 0.0296(3) Uani 1 1 d . . . . .
H016 H -0.212074 -0.000174 0.824601 0.036 Uiso 1 1 calc R U . . .
C01P C -0.30880(12) 0.54446(11) 0.96717(9) 0.0300(3) Uani 1 1 d . . . . .
H020 H -0.382245 0.536051 0.991436 0.045 Uiso 1 1 calc R U . . .
H021 H -0.316604 0.575996 0.910513 0.045 Uiso 1 1 calc R U . . .
H022 H -0.269883 0.589513 0.996948 0.045 Uiso 1 1 calc R U . . .
C01Q C -0.28321(12) 0.14188(11) 0.77543(9) 0.0315(3) Uani 1 1 d . . . . .
H023 H -0.355225 0.120423 0.771350 0.038 Uiso 1 1 calc R U . . .
C01R C 0.49165(13) 0.52853(11) 0.18755(8) 0.0323(3) Uani 1 1 d . . . . .
H024 H 0.436629 0.584104 0.172099 0.039 Uiso 1 1 calc R U . . .
C01S C -0.09683(13) 0.55123(11) 0.67283(8) 0.0321(3) Uani 1 1 d . . . . .
H025 H -0.129438 0.616475 0.647585 0.039 Uiso 1 1 calc R U . . .
C01T C 0.87063(12) 0.13483(12) 0.27403(9) 0.0316(3) Uani 1 1 d . . . . .
H026 H 0.947084 0.113343 0.268550 0.038 Uiso 1 1 calc R U . . .
C01U C 0.79862(12) 0.06349(11) 0.30943(9) 0.0318(3) Uani 1 1 d . . . . .
H027 H 0.826731 -0.006208 0.327354 0.038 Uiso 1 1 calc R U . . .
C01V C -0.37989(12) 0.30908(12) 1.03355(9) 0.0321(3) Uani 1 1 d . . . . .
H028 H -0.426697 0.368941 1.048730 0.048 Uiso 1 1 calc R U . . .
H029 H -0.364616 0.257834 1.081694 0.048 Uiso 1 1 calc R U . . .
H02A H -0.418165 0.277411 0.993532 0.048 Uiso 1 1 calc R U . . .
C01W C 0.36132(13) 0.03776(11) 0.85124(9) 0.0344(3) Uani 1 1 d . . . . .
H02B H 0.379191 0.004451 0.804839 0.041 Uiso 1 1 calc R U . . .
C01X C 0.21764(14) 0.06019(11) 0.37138(9) 0.0342(3) Uani 1 1 d . . . . .
H02C H 0.200098 0.033082 0.323738 0.041 Uiso 1 1 calc R U . . .
C01Y C 0.13294(13) 0.08637(12) 0.42484(9) 0.0346(3) Uani 1 1 d . . . . .
H02D H 0.058596 0.076851 0.413477 0.042 Uiso 1 1 calc R U . . .
C01Z C 0.42212(12) 0.11170(11) 0.96549(9) 0.0327(3) Uani 1 1 d . . . . .
H02E H 0.479918 0.130684 0.996234 0.039 Uiso 1 1 calc R U . . .
C020 C 0.44613(13) 0.06509(12) 0.89667(9) 0.0365(3) Uani 1 1 d . . . . .
H02F H 0.520953 0.051636 0.880268 0.044 Uiso 1 1 calc R U . . .
H1 H 0.1366(14) 0.3521(14) 0.9177(10) 0.035(4) Uiso 1 1 d . . . . .
H2 H 0.4023(15) 0.3560(14) 0.4152(11) 0.038(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00W 2.0375(13) . ?
Al01 C010 2.0378(13) . ?
Al01 C009 2.0550(14) . ?
Al01 H1 1.517(18) . ?
Al02 C00T 2.0377(13) . ?
Al02 C011 2.0423(13) . ?
Al02 C008 2.0545(14) . ?
Al02 H2 1.515(18) . ?
N003 C009 1.3568(17) . ?
N003 C00D 1.3892(17) . ?
N003 C01J 1.4608(16) . ?
N004 C008 1.3535(17) . ?
N004 C00M 1.3880(17) . ?
N004 C016 1.4630(16) . ?
N005 C008 1.3561(17) . ?
N005 C00K 1.3889(17) . ?
N005 C01N 1.4614(17) . ?
N006 C009 1.3554(16) . ?
N006 C00I 1.3862(17) . ?
N006 C01G 1.4640(16) . ?
C007 C00J 1.3967(19) . ?
C007 C00E 1.4114(18) . ?
C007 C00T 1.4959(18) . ?
C00A C00P 1.3977(19) . ?
C00A C00H 1.4128(19) . ?
C00A C00W 1.4940(18) . ?
C00B C01L 1.3950(19) . ?
C00B C00G 1.4157(18) . ?
C00B C00F 1.4581(18) . ?
C00C C014 1.397(2) . ?
C00C C00N 1.4145(19) . ?
C00C C011 1.4879(18) . ?
C00D C00I 1.3554(19) . ?
C00D C01V 1.4921(19) . ?
C00E C00O 1.3954(19) . ?
C00E C00L 1.4544(19) . ?
C00F C01K 1.3970(19) . ?
C00F C00Q 1.4148(18) . ?
C00G C00U 1.3974(19) . ?
C00G C010 1.4837(18) . ?
C00H C01H 1.3978(19) . ?
C00H C00R 1.4559(19) . ?
C00I C01P 1.4883(18) . ?
C00J C00Y 1.3912(19) . ?
C00J H00J 0.9500 . ?
C00K C00M 1.3552(19) . ?
C00K C01D 1.4895(19) . ?
C00L C01A 1.3951(19) . ?
C00L C00X 1.4113(19) . ?
C00M C01E 1.4876(18) . ?
C00N C013 1.3986(19) . ?
C00N C00S 1.4594(19) . ?
C00O C017 1.3835(19) . ?
C00O H00O 0.9500 . ?
C00P C00Z 1.3906(19) . ?
C00P H00P 0.9500 . ?
C00Q C018 1.3980(19) . ?
C00Q C010 1.4879(18) . ?
C00R C01Z 1.398(2) . ?
C00R C00V 1.4112(19) . ?
C00S C01C 1.3957(19) . ?
C00S C015 1.4157(18) . ?
C00T C00X 1.4933(19) . ?
C00T H00T 1.0000 . ?
C00U C01O 1.388(2) . ?
C00U H00U 0.9500 . ?
C00V C01I 1.3963(19) . ?
C00V C00W 1.4943(19) . ?
C00W H00W 1.0000 . ?
C00X C019 1.3981(19) . ?
C00Y C017 1.399(2) . ?
C00Y H00Y 0.9500 . ?
C00Z C01F 1.397(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 1.0000 . ?
C011 C015 1.4857(19) . ?
C011 H011 1.0000 . ?
C012 C013 1.389(2) . ?
C012 C01R 1.401(2) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 C01R 1.390(2) . ?
C014 H014 0.9500 . ?
C015 C01B 1.3980(19) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 H017 0.9500 . ?
C018 C01M 1.389(2) . ?
C018 H018 0.9500 . ?
C019 C01X 1.391(2) . ?
C019 H019 0.9500 . ?
C01A C01Y 1.386(2) . ?
C01A H01D 0.9500 . ?
C01B C01U 1.389(2) . ?
C01B H01E 0.9500 . ?
C01C C01T 1.388(2) . ?
C01C H01F 0.9500 . ?
C01D H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01E H01J 0.9800 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?
C01F C01H 1.383(2) . ?
C01F H01M 0.9500 . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?
C01H H01Q 0.9500 . ?
C01I C01W 1.387(2) . ?
C01I H01R 0.9500 . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01K C01S 1.388(2) . ?
C01K H01V 0.9500 . ?
C01L C01Q 1.389(2) . ?
C01L H01W 0.9500 . ?
C01M C01S 1.398(2) . ?
C01M H01X 0.9500 . ?
C01N H01Y 0.9800 . ?
C01N H01Z 0.9800 . ?
C01N H015 0.9800 . ?
C01O C01Q 1.395(2) . ?
C01O H016 0.9500 . ?
C01P H020 0.9800 . ?
C01P H021 0.9800 . ?
C01P H022 0.9800 . ?
C01Q H023 0.9500 . ?
C01R H024 0.9500 . ?
C01S H025 0.9500 . ?
C01T C01U 1.399(2) . ?
C01T H026 0.9500 . ?
C01U H027 0.9500 . ?
C01V H028 0.9800 . ?
C01V H029 0.9800 . ?
C01V H02A 0.9800 . ?
C01W C020 1.394(2) . ?
C01W H02B 0.9500 . ?
C01X C01Y 1.394(2) . ?
C01X H02C 0.9500 . ?
C01Y H02D 0.9500 . ?
C01Z C020 1.385(2) . ?
C01Z H02E 0.9500 . ?
C020 H02F 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
C00W Al01 C010 112.86(5) . . ?
C00W Al01 C009 112.19(5) . . ?
C010 Al01 C009 104.47(5) . . ?
C00W Al01 H1 107.4(7) . . ?
C010 Al01 H1 111.4(6) . . ?
C009 Al01 H1 108.5(7) . . ?
C00T Al02 C011 112.74(6) . . ?
C00T Al02 C008 112.22(6) . . ?
C011 Al02 C008 104.79(5) . . ?
C00T Al02 H2 109.4(7) . . ?
C011 Al02 H2 110.3(7) . . ?
C008 Al02 H2 107.1(7) . . ?
C009 N003 C00D 111.48(11) . . ?
C009 N003 C01J 126.09(11) . . ?
C00D N003 C01J 122.42(11) . . ?
C008 N004 C00M 111.59(11) . . ?
C008 N004 C016 125.24(11) . . ?
C00M N004 C016 122.99(11) . . ?
C008 N005 C00K 111.52(11) . . ?
C008 N005 C01N 126.37(12) . . ?
C00K N005 C01N 122.11(11) . . ?
C009 N006 C00I 111.70(11) . . ?
C009 N006 C01G 125.39(11) . . ?
C00I N006 C01G 122.83(11) . . ?
C00J C007 C00E 119.04(12) . . ?
C00J C007 C00T 131.05(12) . . ?
C00E C007 C00T 109.85(11) . . ?
N004 C008 N005 104.17(11) . . ?
N004 C008 Al02 125.63(9) . . ?
N005 C008 Al02 130.18(10) . . ?
N006 C009 N003 104.06(11) . . ?
N006 C009 Al01 124.82(9) . . ?
N003 C009 Al01 130.96(9) . . ?
C00P C00A C00H 119.45(12) . . ?
C00P C00A C00W 130.39(12) . . ?
C00H C00A C00W 110.13(12) . . ?
C01L C00B C00G 120.66(12) . . ?
C01L C00B C00F 131.11(12) . . ?
C00G C00B C00F 108.20(11) . . ?
C014 C00C C00N 119.56(12) . . ?
C014 C00C C011 130.38(12) . . ?
C00N C00C C011 110.03(12) . . ?
C00I C00D N003 106.39(11) . . ?
C00I C00D C01V 130.68(13) . . ?
N003 C00D C01V 122.92(12) . . ?
C00O C00E C007 121.22(12) . . ?
C00O C00E C00L 130.40(12) . . ?
C007 C00E C00L 108.38(11) . . ?
C01K C00F C00Q 120.76(12) . . ?
C01K C00F C00B 131.38(13) . . ?
C00Q C00F C00B 107.80(11) . . ?
C00U C00G C00B 119.49(12) . . ?
C00U C00G C010 130.60(12) . . ?
C00B C00G C010 109.86(11) . . ?
C01H C00H C00A 120.73(13) . . ?
C01H C00H C00R 131.18(13) . . ?
C00A C00H C00R 108.02(11) . . ?
C00D C00I N006 106.37(11) . . ?
C00D C00I C01P 130.90(13) . . ?
N006 C00I C01P 122.72(12) . . ?
C00Y C00J C007 119.31(12) . . ?
C00Y C00J H00J 120.3 . . ?
C007 C00J H00J 120.3 . . ?
C00M C00K N005 106.32(12) . . ?
C00M C00K C01D 130.65(13) . . ?
N005 C00K C01D 123.01(12) . . ?
C01A C00L C00X 121.15(13) . . ?
C01A C00L C00E 130.64(13) . . ?
C00X C00L C00E 108.17(12) . . ?
C00K C00M N004 106.41(11) . . ?
C00K C00M C01E 130.27(13) . . ?
N004 C00M C01E 123.31(12) . . ?
C013 C00N C00C 120.57(13) . . ?
C013 C00N C00S 131.49(13) . . ?
C00C C00N C00S 107.89(11) . . ?
C017 C00O C00E 119.13(12) . . ?
C017 C00O H00O 120.4 . . ?
C00E C00O H00O 120.4 . . ?
C00Z C00P C00A 119.25(13) . . ?
C00Z C00P H00P 120.4 . . ?
C00A C00P H00P 120.4 . . ?
C018 C00Q C00F 119.41(13) . . ?
C018 C00Q C010 130.58(12) . . ?
C00F C00Q C010 110.00(11) . . ?
C01Z C00R C00V 120.53(13) . . ?
C01Z C00R C00H 131.01(13) . . ?
C00V C00R C00H 108.36(12) . . ?
C01C C00S C015 120.63(13) . . ?
C01C C00S C00N 131.22(12) . . ?
C015 C00S C00N 108.12(12) . . ?
C00X C00T C007 103.01(11) . . ?
C00X C00T Al02 105.99(9) . . ?
C007 C00T Al02 106.27(8) . . ?
C00X C00T H00T 113.6 . . ?
C007 C00T H00T 113.6 . . ?
Al02 C00T H00T 113.6 . . ?
C01O C00U C00G 119.40(13) . . ?
C01O C00U H00U 120.3 . . ?
C00G C00U H00U 120.3 . . ?
C01I C00V C00R 119.62(13) . . ?
C01I C00V C00W 130.43(13) . . ?
C00R C00V C00W 109.95(11) . . ?
C00A C00W C00V 102.93(11) . . ?
C00A C00W Al01 104.49(8) . . ?
C00V C00W Al01 106.69(8) . . ?
C00A C00W H00W 113.9 . . ?
C00V C00W H00W 113.9 . . ?
Al01 C00W H00W 113.9 . . ?
C019 C00X C00L 119.08(13) . . ?
C019 C00X C00T 130.81(13) . . ?
C00L C00X C00T 110.09(11) . . ?
C00J C00Y C017 121.23(12) . . ?
C00J C00Y H00Y 119.4 . . ?
C017 C00Y H00Y 119.4 . . ?
C00P C00Z C01F 120.95(13) . . ?
C00P C00Z H00Z 119.5 . . ?
C01F C00Z H00Z 119.5 . . ?
C00G C010 C00Q 103.45(11) . . ?
C00G C010 Al01 108.44(8) . . ?
C00Q C010 Al01 106.88(8) . . ?
C00G C010 H010 112.5 . . ?
C00Q C010 H010 112.5 . . ?
Al01 C010 H010 112.5 . . ?
C015 C011 C00C 103.45(11) . . ?
C015 C011 Al02 109.40(9) . . ?
C00C C011 Al02 105.53(8) . . ?
C015 C011 H011 112.6 . . ?
C00C C011 H011 112.6 . . ?
Al02 C011 H011 112.6 . . ?
C013 C012 C01R 120.36(13) . . ?
C013 C012 H012 119.8 . . ?
C01R C012 H012 119.8 . . ?
C012 C013 C00N 119.19(13) . . ?
C012 C013 H013 120.4 . . ?
C00N C013 H013 120.4 . . ?
C01R C014 C00C 119.46(13) . . ?
C01R C014 H014 120.3 . . ?
C00C C014 H014 120.3 . . ?
C01B C015 C00S 119.59(13) . . ?
C01B C015 C011 130.43(12) . . ?
C00S C015 C011 109.93(12) . . ?
N004 C016 H01A 109.5 . . ?
N004 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
N004 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00O C017 C00Y 120.04(12) . . ?
C00O C017 H017 120.0 . . ?
C00Y C017 H017 120.0 . . ?
C01M C018 C00Q 119.38(13) . . ?
C01M C018 H018 120.3 . . ?
C00Q C018 H018 120.3 . . ?
C01X C019 C00X 119.25(14) . . ?
C01X C019 H019 120.4 . . ?
C00X C019 H019 120.4 . . ?
C01Y C01A C00L 119.10(14) . . ?
C01Y C01A H01D 120.5 . . ?
C00L C01A H01D 120.5 . . ?
C01U C01B C015 119.24(13) . . ?
C01U C01B H01E 120.4 . . ?
C015 C01B H01E 120.4 . . ?
C01T C01C C00S 119.11(13) . . ?
C01T C01C H01F 120.4 . . ?
C00S C01C H01F 120.4 . . ?
C00K C01D H01G 109.5 . . ?
C00K C01D H01H 109.5 . . ?
H01G C01D H01H 109.5 . . ?
C00K C01D H01I 109.5 . . ?
H01G C01D H01I 109.5 . . ?
H01H C01D H01I 109.5 . . ?
C00M C01E H01J 109.5 . . ?
C00M C01E H01K 109.5 . . ?
H01J C01E H01K 109.5 . . ?
C00M C01E H01L 109.5 . . ?
H01J C01E H01L 109.5 . . ?
H01K C01E H01L 109.5 . . ?
C01H C01F C00Z 120.52(13) . . ?
C01H C01F H01M 119.7 . . ?
C00Z C01F H01M 119.7 . . ?
N006 C01G H01N 109.5 . . ?
N006 C01G H01O 109.5 . . ?
H01N C01G H01O 109.5 . . ?
N006 C01G H01P 109.5 . . ?
H01N C01G H01P 109.5 . . ?
H01O C01G H01P 109.5 . . ?
C01F C01H C00H 119.08(13) . . ?
C01F C01H H01Q 120.5 . . ?
C00H C01H H01Q 120.5 . . ?
C01W C01I C00V 119.24(14) . . ?
C01W C01I H01R 120.4 . . ?
C00V C01I H01R 120.4 . . ?
N003 C01J H01S 109.5 . . ?
N003 C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
N003 C01J H01U 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
C01S C01K C00F 119.05(13) . . ?
C01S C01K H01V 120.5 . . ?
C00F C01K H01V 120.5 . . ?
C01Q C01L C00B 118.95(13) . . ?
C01Q C01L H01W 120.5 . . ?
C00B C01L H01W 120.5 . . ?
C018 C01M C01S 120.97(13) . . ?
C018 C01M H01X 119.5 . . ?
C01S C01M H01X 119.5 . . ?
N005 C01N H01Y 109.5 . . ?
N005 C01N H01Z 109.5 . . ?
H01Y C01N H01Z 109.5 . . ?
N005 C01N H015 109.5 . . ?
H01Y C01N H015 109.5 . . ?
H01Z C01N H015 109.5 . . ?
C00U C01O C01Q 120.84(13) . . ?
C00U C01O H016 119.6 . . ?
C01Q C01O H016 119.6 . . ?
C00I C01P H020 109.5 . . ?
C00I C01P H021 109.5 . . ?
H020 C01P H021 109.5 . . ?
C00I C01P H022 109.5 . . ?
H020 C01P H022 109.5 . . ?
H021 C01P H022 109.5 . . ?
C01L C01Q C01O 120.65(13) . . ?
C01L C01Q H023 119.7 . . ?
C01O C01Q H023 119.7 . . ?
C014 C01R C012 120.83(14) . . ?
C014 C01R H024 119.6 . . ?
C012 C01R H024 119.6 . . ?
C01K C01S C01M 120.40(13) . . ?
C01K C01S H025 119.8 . . ?
C01M C01S H025 119.8 . . ?
C01C C01T C01U 120.42(13) . . ?
C01C C01T H026 119.8 . . ?
C01U C01T H026 119.8 . . ?
C01B C01U C01T 121.00(13) . . ?
C01B C01U H027 119.5 . . ?
C01T C01U H027 119.5 . . ?
C00D C01V H028 109.5 . . ?
C00D C01V H029 109.5 . . ?
H028 C01V H029 109.5 . . ?
C00D C01V H02A 109.5 . . ?
H028 C01V H02A 109.5 . . ?
H029 C01V H02A 109.5 . . ?
C01I C01W C020 120.99(14) . . ?
C01I C01W H02B 119.5 . . ?
C020 C01W H02B 119.5 . . ?
C019 C01X C01Y 121.29(13) . . ?
C019 C01X H02C 119.4 . . ?
C01Y C01X H02C 119.4 . . ?
C01A C01Y C01X 120.12(14) . . ?
C01A C01Y H02D 119.9 . . ?
C01X C01Y H02D 119.9 . . ?
C020 C01Z C00R 119.06(14) . . ?
C020 C01Z H02E 120.5 . . ?
C00R C01Z H02E 120.5 . . ?
C01Z C020 C01W 120.51(14) . . ?
C01Z C020 H02F 119.7 . . ?
C01W C020 H02F 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00M N004 C008 N005 0.19(14) . . . . ?
C016 N004 C008 N005 175.48(11) . . . . ?
C00M N004 C008 Al02 -178.33(9) . . . . ?
C016 N004 C008 Al02 -3.04(18) . . . . ?
C00K N005 C008 N004 -0.03(14) . . . . ?
C01N N005 C008 N004 -179.43(12) . . . . ?
C00K N005 C008 Al02 178.40(9) . . . . ?
C01N N005 C008 Al02 -1.00(19) . . . . ?
C00I N006 C009 N003 -0.29(14) . . . . ?
C01G N006 C009 N003 -177.14(11) . . . . ?
C00I N006 C009 Al01 175.52(9) . . . . ?
C01G N006 C009 Al01 -1.33(17) . . . . ?
C00D N003 C009 N006 0.01(14) . . . . ?
C01J N003 C009 N006 -179.97(12) . . . . ?
C00D N003 C009 Al01 -175.44(9) . . . . ?
C01J N003 C009 Al01 4.59(19) . . . . ?
C009 N003 C00D C00I 0.28(14) . . . . ?
C01J N003 C00D C00I -179.74(12) . . . . ?
C009 N003 C00D C01V 179.15(12) . . . . ?
C01J N003 C00D C01V -0.87(19) . . . . ?
C00J C007 C00E C00O 1.86(18) . . . . ?
C00T C007 C00E C00O -175.62(11) . . . . ?
C00J C007 C00E C00L -177.56(11) . . . . ?
C00T C007 C00E C00L 4.97(14) . . . . ?
C01L C00B C00F C01K -0.6(2) . . . . ?
C00G C00B C00F C01K 177.60(13) . . . . ?
C01L C00B C00F C00Q -177.73(13) . . . . ?
C00G C00B C00F C00Q 0.47(14) . . . . ?
C01L C00B C00G C00U 0.80(19) . . . . ?
C00F C00B C00G C00U -177.62(11) . . . . ?
C01L C00B C00G C010 -176.74(12) . . . . ?
C00F C00B C00G C010 4.83(14) . . . . ?
C00P C00A C00H C01H 0.00(19) . . . . ?
C00W C00A C00H C01H 178.27(12) . . . . ?
C00P C00A C00H C00R 177.33(11) . . . . ?
C00W C00A C00H C00R -4.41(14) . . . . ?
N003 C00D C00I N006 -0.44(14) . . . . ?
C01V C00D C00I N006 -179.19(13) . . . . ?
N003 C00D C00I C01P 178.10(13) . . . . ?
C01V C00D C00I C01P -0.6(2) . . . . ?
C009 N006 C00I C00D 0.47(14) . . . . ?
C01G N006 C00I C00D 177.42(11) . . . . ?
C009 N006 C00I C01P -178.22(12) . . . . ?
C01G N006 C00I C01P -1.27(18) . . . . ?
C00E C007 C00J C00Y -0.61(18) . . . . ?
C00T C007 C00J C00Y 176.25(13) . . . . ?
C008 N005 C00K C00M -0.14(14) . . . . ?
C01N N005 C00K C00M 179.29(12) . . . . ?
C008 N005 C00K C01D -178.43(12) . . . . ?
C01N N005 C00K C01D 1.00(19) . . . . ?
C00O C00E C00L C01A -2.3(2) . . . . ?
C007 C00E C00L C01A 177.07(13) . . . . ?
C00O C00E C00L C00X -179.90(13) . . . . ?
C007 C00E C00L C00X -0.56(14) . . . . ?
N005 C00K C00M N004 0.25(14) . . . . ?
C01D C00K C00M N004 178.35(13) . . . . ?
N005 C00K C00M C01E -178.76(13) . . . . ?
C01D C00K C00M C01E -0.7(2) . . . . ?
C008 N004 C00M C00K -0.28(14) . . . . ?
C016 N004 C00M C00K -175.70(11) . . . . ?
C008 N004 C00M C01E 178.81(12) . . . . ?
C016 N004 C00M C01E 3.40(19) . . . . ?
C014 C00C C00N C013 1.47(19) . . . . ?
C011 C00C C00N C013 -176.79(11) . . . . ?
C014 C00C C00N C00S -176.48(11) . . . . ?
C011 C00C C00N C00S 5.27(14) . . . . ?
C007 C00E C00O C017 -1.65(19) . . . . ?
C00L C00E C00O C017 177.62(13) . . . . ?
C00H C00A C00P C00Z -0.59(19) . . . . ?
C00W C00A C00P C00Z -178.45(13) . . . . ?
C01K C00F C00Q C018 -1.67(19) . . . . ?
C00B C00F C00Q C018 175.82(11) . . . . ?
C01K C00F C00Q C010 176.92(11) . . . . ?
C00B C00F C00Q C010 -5.59(14) . . . . ?
C01H C00H C00R C01Z -0.2(2) . . . . ?
C00A C00H C00R C01Z -177.13(14) . . . . ?
C01H C00H C00R C00V 176.29(13) . . . . ?
C00A C00H C00R C00V -0.66(14) . . . . ?
C013 C00N C00S C01C -0.1(2) . . . . ?
C00C C00N C00S C01C 177.52(13) . . . . ?
C013 C00N C00S C015 -178.28(13) . . . . ?
C00C C00N C00S C015 -0.64(14) . . . . ?
C00J C007 C00T C00X 175.85(13) . . . . ?
C00E C007 C00T C00X -7.08(13) . . . . ?
C00J C007 C00T Al02 -72.93(15) . . . . ?
C00E C007 C00T Al02 104.14(10) . . . . ?
C00B C00G C00U C01O -0.66(19) . . . . ?
C010 C00G C00U C01O 176.30(13) . . . . ?
C01Z C00R C00V C01I 1.83(19) . . . . ?
C00H C00R C00V C01I -175.07(12) . . . . ?
C01Z C00R C00V C00W -177.62(12) . . . . ?
C00H C00R C00V C00W 5.47(14) . . . . ?
C00P C00A C00W C00V -174.64(13) . . . . ?
C00H C00A C00W C00V 7.34(13) . . . . ?
C00P C00A C00W Al01 74.04(15) . . . . ?
C00H C00A C00W Al01 -103.98(10) . . . . ?
C01I C00V C00W C00A 172.88(13) . . . . ?
C00R C00V C00W C00A -7.74(14) . . . . ?
C01I C00V C00W Al01 -77.44(15) . . . . ?
C00R C00V C00W Al01 101.94(10) . . . . ?
C01A C00L C00X C019 -0.41(19) . . . . ?
C00E C00L C00X C019 177.48(12) . . . . ?
C01A C00L C00X C00T 178.02(12) . . . . ?
C00E C00L C00X C00T -4.08(14) . . . . ?
C007 C00T C00X C019 -175.06(13) . . . . ?
Al02 C00T C00X C019 73.51(16) . . . . ?
C007 C00T C00X C00L 6.74(14) . . . . ?
Al02 C00T C00X C00L -104.68(10) . . . . ?
C007 C00J C00Y C017 -0.82(19) . . . . ?
C00A C00P C00Z C01F 0.8(2) . . . . ?
C00U C00G C010 C00Q 174.96(13) . . . . ?
C00B C00G C010 C00Q -7.86(13) . . . . ?
C00U C00G C010 Al01 -71.80(16) . . . . ?
C00B C00G C010 Al01 105.38(10) . . . . ?
C018 C00Q C010 C00G -173.44(13) . . . . ?
C00F C00Q C010 C00G 8.18(13) . . . . ?
C018 C00Q C010 Al01 72.21(15) . . . . ?
C00F C00Q C010 Al01 -106.18(10) . . . . ?
C014 C00C C011 C015 174.48(13) . . . . ?
C00N C00C C011 C015 -7.51(14) . . . . ?
C014 C00C C011 Al02 -70.62(15) . . . . ?
C00N C00C C011 Al02 107.39(10) . . . . ?
C01R C012 C013 C00N -1.0(2) . . . . ?
C00C C00N C013 C012 -0.56(19) . . . . ?
C00S C00N C013 C012 176.83(13) . . . . ?
C00N C00C C014 C01R -0.85(19) . . . . ?
C011 C00C C014 C01R 177.00(13) . . . . ?
C01C C00S C015 C01B -0.34(19) . . . . ?
C00N C00S C015 C01B 178.05(11) . . . . ?
C01C C00S C015 C011 177.38(12) . . . . ?
C00N C00S C015 C011 -4.23(14) . . . . ?
C00C C011 C015 C01B -175.51(13) . . . . ?
Al02 C011 C015 C01B 72.39(16) . . . . ?
C00C C011 C015 C00S 7.09(14) . . . . ?
Al02 C011 C015 C00S -105.01(11) . . . . ?
C00E C00O C017 C00Y 0.20(19) . . . . ?
C00J C00Y C017 C00O 1.0(2) . . . . ?
C00F C00Q C018 C01M 0.89(19) . . . . ?
C010 C00Q C018 C01M -177.37(13) . . . . ?
C00L C00X C019 C01X 1.07(19) . . . . ?
C00T C00X C019 C01X -176.99(13) . . . . ?
C00X C00L C01A C01Y -0.4(2) . . . . ?
C00E C00L C01A C01Y -177.75(13) . . . . ?
C00S C015 C01B C01U -0.4(2) . . . . ?
C011 C015 C01B C01U -177.61(13) . . . . ?
C015 C00S C01C C01T 0.7(2) . . . . ?
C00N C00S C01C C01T -177.29(13) . . . . ?
C00P C00Z C01F C01H -0.5(2) . . . . ?
C00Z C01F C01H C00H -0.1(2) . . . . ?
C00A C00H C01H C01F 0.34(19) . . . . ?
C00R C00H C01H C01F -176.29(13) . . . . ?
C00R C00V C01I C01W -0.09(19) . . . . ?
C00W C00V C01I C01W 179.24(13) . . . . ?
C00Q C00F C01K C01S 0.98(19) . . . . ?
C00B C00F C01K C01S -175.83(13) . . . . ?
C00G C00B C01L C01Q -0.5(2) . . . . ?
C00F C00B C01L C01Q 177.53(13) . . . . ?
C00Q C018 C01M C01S 0.5(2) . . . . ?
C00G C00U C01O C01Q 0.2(2) . . . . ?
C00B C01L C01Q C01O 0.0(2) . . . . ?
C00U C01O C01Q C01L 0.1(2) . . . . ?
C00C C014 C01R C012 -0.7(2) . . . . ?
C013 C012 C01R C014 1.6(2) . . . . ?
C00F C01K C01S C01M 0.5(2) . . . . ?
C018 C01M C01S C01K -1.3(2) . . . . ?
C00S C01C C01T C01U -0.3(2) . . . . ?
C015 C01B C01U C01T 0.9(2) . . . . ?
C01C C01T C01U C01B -0.5(2) . . . . ?
C00V C01I C01W C020 -1.5(2) . . . . ?
C00X C019 C01X C01Y -1.0(2) . . . . ?
C00L C01A C01Y C01X 0.5(2) . . . . ?
C019 C01X C01Y C01A 0.2(2) . . . . ?
C00V C00R C01Z C020 -2.0(2) . . . . ?
C00H C00R C01Z C020 174.13(14) . . . . ?
C00R C01Z C020 C01W 0.4(2) . . . . ?
C01I C01W C020 C01Z 1.4(2) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_compound_16
_database_code_depnum_ccdc_archive 'CCDC 2328364'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_vrf_PLAT915_data_compound_16    
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage (41%)
RESPONSE: We are not interested in the determination of the absolute structure 
of this non-centrosymmetric crystal structure.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H39 Al N2, C6 H6'
_chemical_formula_sum            'C43 H45 Al N2'
_chemical_formula_weight         616.79

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.7049(2)
_cell_length_b                   10.1111(2)
_cell_length_c                   10.2297(2)
_cell_angle_alpha                96.7320(10)
_cell_angle_beta                 103.215(2)
_cell_angle_gamma                114.685(2)
_cell_volume                     861.88(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15061
_cell_measurement_theta_min      4.6110
_cell_measurement_theta_max      76.2410

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             330
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.750
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18147
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.574
_diffrn_reflns_theta_max         77.034
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.696
_diffrn_reflns_point_group_measured_fraction_full 0.712
_reflns_number_total             5069
_reflns_number_gt                5001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.413
_reflns_Friedel_fraction_max     0.407
_reflns_Friedel_fraction_full    0.426

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.1495P] 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_abs_structure_details 
;
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(15)
_chemical_absolute_configuration unknown
_refine_ls_number_reflns         5069
_refine_ls_number_parameters     425
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.61467(5) 0.64894(5) 0.74473(5) 0.01807(12) Uani 1 1 d . . . . .
N002 N 0.32621(17) 0.37032(16) 0.53167(15) 0.0175(3) Uani 1 1 d . . . . .
N003 N 0.33749(17) 0.35919(16) 0.74232(15) 0.0175(3) Uani 1 1 d . . . . .
C004 C 0.4085(2) 0.44917(19) 0.66410(17) 0.0176(3) Uani 1 1 d . . . . .
C005 C 0.2056(2) 0.2309(2) 0.52589(19) 0.0197(3) Uani 1 1 d . . . . .
C006 C 0.2122(2) 0.2241(2) 0.65921(19) 0.0199(4) Uani 1 1 d . . . . .
C007 C 0.7299(2) 0.75707(19) 0.49864(18) 0.0203(4) Uani 1 1 d . . . . .
C008 C 0.6350(2) 0.7683(2) 0.37785(19) 0.0223(4) Uani 1 1 d . . . . .
C009 C 0.5515(2) 0.8334(2) 0.5596(2) 0.0225(4) Uani 1 1 d . . . . .
C00A C 1.2709(2) 0.8983(3) 0.9645(2) 0.0337(5) Uani 1 1 d . . . . .
H00A H 1.381775 0.965085 0.992416 0.040 Uiso 1 1 calc R U . . .
C00B C 0.8709(2) 0.6865(2) 0.3631(2) 0.0268(4) Uani 1 1 d . . . . .
H00B H 0.952387 0.659449 0.357330 0.032 Uiso 1 1 calc R U . . .
C00C C 0.9454(2) 0.7036(2) 0.88689(18) 0.0224(4) Uani 1 1 d . . . . .
C00D C 0.8492(2) 0.7167(2) 0.4902(2) 0.0223(4) Uani 1 1 d . . . . .
H00D H 0.914886 0.710082 0.571040 0.027 Uiso 1 1 calc R U . . .
C00E C 1.0462(2) 0.6692(2) 0.8260(2) 0.0234(4) Uani 1 1 d . . . . .
C00F C 0.9509(2) 0.5222(2) 0.72908(19) 0.0228(4) Uani 1 1 d . . . . .
C00G C 0.6803(2) 0.7931(2) 0.62082(19) 0.0200(4) Uani 1 1 d . . . . .
H00G H 0.772005 0.888040 0.682605 0.024 Uiso 1 1 calc R U . . .
C00H C 0.5231(2) 0.8147(2) 0.4157(2) 0.0246(4) Uani 1 1 d . . . . .
C00I C 0.3960(2) 0.4038(2) 0.89576(18) 0.0217(4) Uani 1 1 d . . . . .
H00I H 0.487397 0.506994 0.921836 0.026 Uiso 1 1 calc R U . . .
C00J C 0.7754(3) 0.6950(2) 0.2435(2) 0.0282(4) Uani 1 1 d . . . . .
H00J H 0.791562 0.672657 0.157158 0.034 Uiso 1 1 calc R U . . .
C00K C 1.2090(2) 0.7662(2) 0.8638(2) 0.0296(4) Uani 1 1 d . . . . .
H00K H 1.276108 0.742446 0.821666 0.035 Uiso 1 1 calc R U . . .
C00L C 1.0091(3) 0.8381(2) 0.9868(2) 0.0271(4) Uani 1 1 d . . . . .
H00L H 0.942349 0.863626 1.027979 0.033 Uiso 1 1 calc R U . . .
C00M C 0.6794(2) 0.3228(2) 0.65728(19) 0.0231(4) Uani 1 1 d . . . . .
H00M H 0.573179 0.283222 0.661314 0.028 Uiso 1 1 calc R U . . .
C00N C 0.7778(2) 0.5810(2) 0.82916(18) 0.0202(4) Uani 1 1 d . . . . .
H00N H 0.747162 0.536883 0.906880 0.024 Uiso 1 1 calc R U . . .
C00O C 0.7929(2) 0.4668(2) 0.73442(19) 0.0208(4) Uani 1 1 d . . . . .
C00P C 0.0906(2) 0.1159(2) 0.3960(2) 0.0246(4) Uani 1 1 d . . . . .
H00C H 0.031247 0.020881 0.418809 0.037 Uiso 1 1 calc R U . . .
H00E H 0.149130 0.101028 0.334057 0.037 Uiso 1 1 calc R U . . .
H00F H 0.015989 0.150365 0.350043 0.037 Uiso 1 1 calc R U . . .
C00Q C 1.1719(3) 0.9337(2) 1.0249(2) 0.0322(5) Uani 1 1 d . . . . .
H00Q H 1.216229 1.024729 1.093256 0.039 Uiso 1 1 calc R U . . .
C00R C 0.6562(2) 0.7361(2) 0.2494(2) 0.0270(4) Uani 1 1 d . . . . .
H00R H 0.590810 0.742131 0.168004 0.032 Uiso 1 1 calc R U . . .
C00S C 0.1033(2) 0.1017(2) 0.7102(2) 0.0276(4) Uani 1 1 d . . . . .
H00H H 0.029075 0.016342 0.631949 0.041 Uiso 1 1 calc R U . . .
H00O H 0.043212 0.138583 0.755693 0.041 Uiso 1 1 calc R U . . .
H00P H 0.166248 0.070036 0.776476 0.041 Uiso 1 1 calc R U . . .
C00T C 0.3659(2) 0.4342(2) 0.41413(18) 0.0207(4) Uani 1 1 d . . . . .
H00T H 0.451189 0.539903 0.455253 0.025 Uiso 1 1 calc R U . . .
C00U C -0.2684(3) 0.0673(3) 0.0652(3) 0.0396(5) Uani 1 1 d . . . . .
H00U H -0.314212 -0.038797 0.049556 0.047 Uiso 1 1 calc R U . . .
C00V C 0.2716(2) 0.4157(3) 0.9574(2) 0.0292(4) Uani 1 1 d . . . . .
H00S H 0.321923 0.466464 1.055886 0.044 Uiso 1 1 calc R U . . .
H00V H 0.186779 0.315015 0.946952 0.044 Uiso 1 1 calc R U . . .
H00W H 0.226246 0.473407 0.909193 0.044 Uiso 1 1 calc R U . . .
C00W C 0.8778(3) 0.2955(3) 0.5668(2) 0.0307(4) Uani 1 1 d . . . . .
H00X H 0.904728 0.236778 0.507912 0.037 Uiso 1 1 calc R U . . .
C00X C 0.7232(3) 0.2379(2) 0.5744(2) 0.0279(4) Uani 1 1 d . . . . .
H00Y H 0.646682 0.139421 0.522515 0.033 Uiso 1 1 calc R U . . .
C00Y C -0.2055(3) 0.3054(3) 0.2032(2) 0.0320(5) Uani 1 1 d . . . . .
H00Z H -0.208181 0.362734 0.282154 0.038 Uiso 1 1 calc R U . . .
C00Z C 0.9938(3) 0.4377(3) 0.6439(2) 0.0286(4) Uani 1 1 d . . . . .
H010 H 1.099469 0.476337 0.638760 0.034 Uiso 1 1 calc R U . . .
C010 C 0.4030(3) 0.8391(2) 0.3338(2) 0.0318(4) Uani 1 1 d . . . . .
H01A H 0.384207 0.825763 0.236770 0.038 Uiso 1 1 calc R U . . .
C011 C -0.2726(3) 0.1516(3) 0.1801(2) 0.0325(5) Uani 1 1 d . . . . .
H011 H -0.321912 0.103074 0.242973 0.039 Uiso 1 1 calc R U . . .
C012 C 0.4371(3) 0.3549(2) 0.3369(2) 0.0303(4) Uani 1 1 d . . . . .
H01B H 0.482706 0.413209 0.273943 0.045 Uiso 1 1 calc R U . . .
H01C H 0.353514 0.254948 0.283668 0.045 Uiso 1 1 calc R U . . .
H01D H 0.520843 0.345413 0.403391 0.045 Uiso 1 1 calc R U . . .
C013 C 0.4623(2) 0.3045(2) 0.9552(2) 0.0276(4) Uani 1 1 d . . . . .
H01E H 0.521807 0.350099 1.053439 0.041 Uiso 1 1 calc R U . . .
H01F H 0.533528 0.293442 0.905507 0.041 Uiso 1 1 calc R U . . .
H01G H 0.374353 0.205621 0.944961 0.041 Uiso 1 1 calc R U . . .
C014 C 0.4603(3) 0.8802(2) 0.6225(2) 0.0310(4) Uani 1 1 d . . . . .
H014 H 0.479205 0.895400 0.719657 0.037 Uiso 1 1 calc R U . . .
C015 C -0.1300(3) 0.2929(3) -0.0040(2) 0.0375(5) Uani 1 1 d . . . . .
H015 H -0.081457 0.341416 -0.067278 0.045 Uiso 1 1 calc R U . . .
C016 C -0.1973(3) 0.1381(3) -0.0263(3) 0.0402(5) Uani 1 1 d . . . . .
H016 H -0.194460 0.080511 -0.105083 0.048 Uiso 1 1 calc R U . . .
C017 C -0.1340(3) 0.3766(3) 0.1115(2) 0.0346(5) Uani 1 1 d . . . . .
H017 H -0.087651 0.482692 0.127617 0.042 Uiso 1 1 calc R U . . .
C018 C 0.3121(3) 0.8830(3) 0.3975(3) 0.0389(5) Uani 1 1 d . . . . .
H018 H 0.229250 0.898760 0.343471 0.047 Uiso 1 1 calc R U . . .
C019 C 0.3411(3) 0.9041(3) 0.5399(3) 0.0383(5) Uani 1 1 d . . . . .
H019 H 0.278393 0.935437 0.581779 0.046 Uiso 1 1 calc R U . . .
C01A C 0.2255(3) 0.4434(3) 0.3220(2) 0.0310(4) Uani 1 1 d . . . . .
H01H H 0.261244 0.506159 0.258518 0.047 Uiso 1 1 calc R U . . .
H01I H 0.179738 0.487436 0.379174 0.047 Uiso 1 1 calc R U . . .
H01J H 0.144484 0.342456 0.268585 0.047 Uiso 1 1 calc R U . . .
H1 H 0.588(4) 0.736(3) 0.858(3) 0.042(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00N 2.036(2) . ?
Al01 C00G 2.0404(19) . ?
Al01 C004 2.0596(18) . ?
Al01 H1 1.51(3) . ?
N002 C004 1.352(2) . ?
N002 C005 1.390(2) . ?
N002 C00T 1.483(2) . ?
N003 C004 1.357(2) . ?
N003 C006 1.391(2) . ?
N003 C00I 1.484(2) . ?
C005 C006 1.362(3) . ?
C005 C00P 1.497(3) . ?
C006 C00S 1.494(3) . ?
C007 C00D 1.395(3) . ?
C007 C008 1.410(3) . ?
C007 C00G 1.497(2) . ?
C008 C00R 1.398(3) . ?
C008 C00H 1.458(3) . ?
C009 C014 1.400(3) . ?
C009 C00H 1.409(3) . ?
C009 C00G 1.500(3) . ?
C00A C00K 1.389(3) . ?
C00A C00Q 1.393(3) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.384(3) . ?
C00B C00J 1.391(3) . ?
C00B H00B 0.9500 . ?
C00C C00L 1.400(3) . ?
C00C C00E 1.406(3) . ?
C00C C00N 1.496(2) . ?
C00D H00D 0.9500 . ?
C00E C00K 1.394(3) . ?
C00E C00F 1.461(3) . ?
C00F C00Z 1.396(3) . ?
C00F C00O 1.413(3) . ?
C00G H00G 1.0000 . ?
C00H C010 1.401(3) . ?
C00I C013 1.515(3) . ?
C00I C00V 1.523(3) . ?
C00I H00I 1.0000 . ?
C00J C00R 1.394(3) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C00Q 1.392(3) . ?
C00L H00L 0.9500 . ?
C00M C00X 1.392(3) . ?
C00M C00O 1.396(3) . ?
C00M H00M 0.9500 . ?
C00N C00O 1.496(3) . ?
C00N H00N 1.0000 . ?
C00P H00C 0.9800 . ?
C00P H00E 0.9800 . ?
C00P H00F 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00H 0.9800 . ?
C00S H00O 0.9800 . ?
C00S H00P 0.9800 . ?
C00T C01A 1.515(3) . ?
C00T C012 1.519(3) . ?
C00T H00T 1.0000 . ?
C00U C016 1.380(4) . ?
C00U C011 1.388(3) . ?
C00U H00U 0.9500 . ?
C00V H00S 0.9800 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00W C00X 1.389(3) . ?
C00W C00Z 1.390(3) . ?
C00W H00X 0.9500 . ?
C00X H00Y 0.9500 . ?
C00Y C011 1.376(3) . ?
C00Y C017 1.385(3) . ?
C00Y H00Z 0.9500 . ?
C00Z H010 0.9500 . ?
C010 C018 1.386(3) . ?
C010 H01A 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C014 C019 1.394(4) . ?
C014 H014 0.9500 . ?
C015 C016 1.387(4) . ?
C015 C017 1.388(4) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C019 1.392(4) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01A H01J 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
C00N Al01 C00G 115.43(8) . . ?
C00N Al01 C004 102.37(7) . . ?
C00G Al01 C004 118.99(8) . . ?
C00N Al01 H1 109.7(12) . . ?
C00G Al01 H1 104.0(12) . . ?
C004 Al01 H1 106.0(11) . . ?
C004 N002 C005 111.09(15) . . ?
C004 N002 C00T 121.23(15) . . ?
C005 N002 C00T 127.67(15) . . ?
C004 N003 C006 110.82(14) . . ?
C004 N003 C00I 122.03(14) . . ?
C006 N003 C00I 127.11(15) . . ?
N002 C004 N003 105.09(14) . . ?
N002 C004 Al01 130.74(12) . . ?
N003 C004 Al01 123.74(12) . . ?
C006 C005 N002 106.44(15) . . ?
C006 C005 C00P 128.28(17) . . ?
N002 C005 C00P 125.26(17) . . ?
C005 C006 N003 106.55(15) . . ?
C005 C006 C00S 128.10(17) . . ?
N003 C006 C00S 125.27(16) . . ?
C00D C007 C008 119.45(17) . . ?
C00D C007 C00G 130.19(18) . . ?
C008 C007 C00G 110.37(17) . . ?
C00R C008 C007 120.98(19) . . ?
C00R C008 C00H 130.73(19) . . ?
C007 C008 C00H 108.28(16) . . ?
C014 C009 C00H 119.42(19) . . ?
C014 C009 C00G 130.25(18) . . ?
C00H C009 C00G 110.31(16) . . ?
C00K C00A C00Q 120.57(19) . . ?
C00K C00A H00A 119.7 . . ?
C00Q C00A H00A 119.7 . . ?
C00D C00B C00J 121.16(19) . . ?
C00D C00B H00B 119.4 . . ?
C00J C00B H00B 119.4 . . ?
C00L C00C C00E 119.54(18) . . ?
C00L C00C C00N 129.93(18) . . ?
C00E C00C C00N 110.53(16) . . ?
C00B C00D C007 119.38(19) . . ?
C00B C00D H00D 120.3 . . ?
C007 C00D H00D 120.3 . . ?
C00K C00E C00C 121.27(19) . . ?
C00K C00E C00F 130.45(19) . . ?
C00C C00E C00F 108.25(16) . . ?
C00Z C00F C00O 121.08(18) . . ?
C00Z C00F C00E 130.93(18) . . ?
C00O C00F C00E 107.98(16) . . ?
C007 C00G C009 102.73(15) . . ?
C007 C00G Al01 122.60(13) . . ?
C009 C00G Al01 111.87(12) . . ?
C007 C00G H00G 106.2 . . ?
C009 C00G H00G 106.2 . . ?
Al01 C00G H00G 106.2 . . ?
C010 C00H C009 121.22(19) . . ?
C010 C00H C008 130.56(19) . . ?
C009 C00H C008 108.22(17) . . ?
N003 C00I C013 111.54(15) . . ?
N003 C00I C00V 112.20(15) . . ?
C013 C00I C00V 113.27(16) . . ?
N003 C00I H00I 106.4 . . ?
C013 C00I H00I 106.4 . . ?
C00V C00I H00I 106.4 . . ?
C00B C00J C00R 120.52(18) . . ?
C00B C00J H00J 119.7 . . ?
C00R C00J H00J 119.7 . . ?
C00A C00K C00E 118.6(2) . . ?
C00A C00K H00K 120.7 . . ?
C00E C00K H00K 120.7 . . ?
C00Q C00L C00C 118.8(2) . . ?
C00Q C00L H00L 120.6 . . ?
C00C C00L H00L 120.6 . . ?
C00X C00M C00O 119.35(18) . . ?
C00X C00M H00M 120.3 . . ?
C00O C00M H00M 120.3 . . ?
C00C C00N C00O 102.76(15) . . ?
C00C C00N Al01 114.64(13) . . ?
C00O C00N Al01 116.41(13) . . ?
C00C C00N H00N 107.5 . . ?
C00O C00N H00N 107.5 . . ?
Al01 C00N H00N 107.5 . . ?
C00M C00O C00F 119.36(17) . . ?
C00M C00O C00N 130.33(17) . . ?
C00F C00O C00N 110.31(16) . . ?
C005 C00P H00C 109.5 . . ?
C005 C00P H00E 109.5 . . ?
H00C C00P H00E 109.5 . . ?
C005 C00P H00F 109.5 . . ?
H00C C00P H00F 109.5 . . ?
H00E C00P H00F 109.5 . . ?
C00L C00Q C00A 121.2(2) . . ?
C00L C00Q H00Q 119.4 . . ?
C00A C00Q H00Q 119.4 . . ?
C00J C00R C008 118.50(19) . . ?
C00J C00R H00R 120.8 . . ?
C008 C00R H00R 120.8 . . ?
C006 C00S H00H 109.5 . . ?
C006 C00S H00O 109.5 . . ?
H00H C00S H00O 109.5 . . ?
C006 C00S H00P 109.5 . . ?
H00H C00S H00P 109.5 . . ?
H00O C00S H00P 109.5 . . ?
N002 C00T C01A 111.24(15) . . ?
N002 C00T C012 112.08(16) . . ?
C01A C00T C012 113.88(17) . . ?
N002 C00T H00T 106.4 . . ?
C01A C00T H00T 106.4 . . ?
C012 C00T H00T 106.4 . . ?
C016 C00U C011 119.7(2) . . ?
C016 C00U H00U 120.1 . . ?
C011 C00U H00U 120.1 . . ?
C00I C00V H00S 109.5 . . ?
C00I C00V H00V 109.5 . . ?
H00S C00V H00V 109.5 . . ?
C00I C00V H00W 109.5 . . ?
H00S C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00X C00W C00Z 121.19(18) . . ?
C00X C00W H00X 119.4 . . ?
C00Z C00W H00X 119.4 . . ?
C00W C00X C00M 120.66(19) . . ?
C00W C00X H00Y 119.7 . . ?
C00M C00X H00Y 119.7 . . ?
C011 C00Y C017 120.1(2) . . ?
C011 C00Y H00Z 119.9 . . ?
C017 C00Y H00Z 119.9 . . ?
C00W C00Z C00F 118.30(18) . . ?
C00W C00Z H010 120.8 . . ?
C00F C00Z H010 120.8 . . ?
C018 C010 C00H 118.5(2) . . ?
C018 C010 H01A 120.7 . . ?
C00H C010 H01A 120.7 . . ?
C00Y C011 C00U 120.2(2) . . ?
C00Y C011 H011 119.9 . . ?
C00U C011 H011 119.9 . . ?
C00T C012 H01B 109.5 . . ?
C00T C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00T C012 H01D 109.5 . . ?
H01B C012 H01D 109.5 . . ?
H01C C012 H01D 109.5 . . ?
C00I C013 H01E 109.5 . . ?
C00I C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00I C013 H01G 109.5 . . ?
H01E C013 H01G 109.5 . . ?
H01F C013 H01G 109.5 . . ?
C019 C014 C009 118.8(2) . . ?
C019 C014 H014 120.6 . . ?
C009 C014 H014 120.6 . . ?
C016 C015 C017 119.6(2) . . ?
C016 C015 H015 120.2 . . ?
C017 C015 H015 120.2 . . ?
C00U C016 C015 120.4(2) . . ?
C00U C016 H016 119.8 . . ?
C015 C016 H016 119.8 . . ?
C00Y C017 C015 120.0(2) . . ?
C00Y C017 H017 120.0 . . ?
C015 C017 H017 120.0 . . ?
C010 C018 C019 120.6(2) . . ?
C010 C018 H018 119.7 . . ?
C019 C018 H018 119.7 . . ?
C018 C019 C014 121.4(2) . . ?
C018 C019 H019 119.3 . . ?
C014 C019 H019 119.3 . . ?
C00T C01A H01H 109.5 . . ?
C00T C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C00T C01A H01J 109.5 . . ?
H01H C01A H01J 109.5 . . ?
H01I C01A H01J 109.5 . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2328368'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 Al N2'
_chemical_formula_sum            'C16 H21 Al N2'
_chemical_formula_weight         268.33

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'
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'

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

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

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

_cell_length_a                   8.3243(2)
_cell_length_b                   9.3597(3)
_cell_length_c                   10.9459(3)
_cell_angle_alpha                110.610(2)
_cell_angle_beta                 100.206(2)
_cell_angle_gamma                103.225(2)
_cell_volume                     745.34(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7515
_cell_measurement_theta_min      5.4040
_cell_measurement_theta_max      77.2470

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.078
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14601
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.499
_diffrn_reflns_theta_max         77.571
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3083
_reflns_number_gt                2732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0668P)²+0.2625P] 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         3083
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.97643(6) 0.72401(5) 0.42876(4) 0.02446(15) Uani 1 1 d . . . . .
H1 H 1.174(3) 0.792(3) 0.457(2) 0.046(6) Uiso 1 1 d . . . . .
H2 H 0.913(3) 0.743(3) 0.552(2) 0.039(5) Uiso 1 1 d . . . . .
C1_1 C 0.85366(19) 0.82841(16) 0.32252(15) 0.0224(3) Uani 1 1 d . . . . .
N2_1 N 0.69667(16) 0.84713(14) 0.31701(12) 0.0214(3) Uani 1 1 d . . . . .
C3_1 C 0.66362(19) 0.93372(16) 0.24085(14) 0.0219(3) Uani 1 1 d . . . . .
C4_1 C 0.80291(18) 0.96953(16) 0.19727(14) 0.0215(3) Uani 1 1 d . . . . .
N5_1 N 0.91765(15) 0.90271(14) 0.24747(12) 0.0212(3) Uani 1 1 d . . . . .
C6_1 C 0.5767(2) 0.78700(19) 0.38353(17) 0.0293(3) Uani 1 1 d . . . . .
H00L_1 H 0.472738 0.706034 0.314368 0.044 Uiso 1 1 calc R U . . .
H00M_1 H 0.545880 0.876327 0.442702 0.044 Uiso 1 1 calc R U . . .
H00N_1 H 0.631067 0.738285 0.438147 0.044 Uiso 1 1 calc R U . . .
C7_1 C 0.49885(19) 0.97042(19) 0.21629(16) 0.0276(3) Uani 1 1 d . . . . .
H00O_1 H 0.505547 1.039320 0.166342 0.041 Uiso 1 1 calc R U . . .
H00P_1 H 0.478727 1.026158 0.303665 0.041 Uiso 1 1 calc R U . . .
H00Q_1 H 0.403931 0.869921 0.162713 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.8417(2) 1.06093(18) 0.11340(16) 0.0266(3) Uani 1 1 d . . . . .
H00A_1 H 0.846330 0.987802 0.025313 0.040 Uiso 1 1 calc R U . . .
H8_1 H 0.952884 1.145840 0.160675 0.040 Uiso 1 1 calc R U . . .
H00F_1 H 0.751375 1.109400 0.098926 0.040 Uiso 1 1 calc R U . . .
C9_1 C 1.0833(2) 0.91082(19) 0.22006(17) 0.0287(3) Uani 1 1 d . . . . .
H00H_1 H 1.065384 0.845317 0.123558 0.043 Uiso 1 1 calc R U . . .
H00I_1 H 1.148831 0.869839 0.275841 0.043 Uiso 1 1 calc R U . . .
H00J_1 H 1.147298 1.022785 0.242294 0.043 Uiso 1 1 calc R U . . .
C1_2 C 0.9038(2) 0.48275(17) 0.30327(15) 0.0261(3) Uani 1 1 d . . . . .
H1_2 H 0.963032 0.419823 0.341613 0.031 Uiso 1 1 calc R U . . .
C2_2 C 0.9330(2) 0.47908(18) 0.17417(16) 0.0275(3) Uani 1 1 d . . . . .
H2_2 H 1.042608 0.499561 0.157972 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.7814(2) 0.44233(18) 0.08067(16) 0.0265(3) Uani 1 1 d . . . . .
H3_2 H 0.769267 0.438409 -0.008510 0.032 Uiso 1 1 calc R U . . .
C4_2 C 0.6425(2) 0.41033(17) 0.13924(15) 0.0239(3) Uani 1 1 d . . . . .
C5_2 C 0.4636(2) 0.37001(18) 0.08889(16) 0.0278(3) Uani 1 1 d . . . . .
H5_2 H 0.413984 0.360687 0.000188 0.033 Uiso 1 1 calc R U . . .
C6_2 C 0.3605(2) 0.34406(18) 0.16996(18) 0.0310(4) Uani 1 1 d . . . . .
H00K_2 H 0.239299 0.316963 0.136451 0.037 Uiso 1 1 calc R U . . .
C7_2 C 0.4320(2) 0.35713(18) 0.30102(17) 0.0310(4) Uani 1 1 d . . . . .
H00G_2 H 0.358787 0.337322 0.354642 0.037 Uiso 1 1 calc R U . . .
C8_2 C 0.6085(2) 0.39862(18) 0.35302(16) 0.0285(3) Uani 1 1 d . . . . .
H8_2 H 0.656176 0.407635 0.441963 0.034 Uiso 1 1 calc R U . . .
C9_2 C 0.7157(2) 0.42713(17) 0.27359(15) 0.0244(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C1_1 2.0463(15) . ?
Al01 C1_2 2.0613(15) . ?
Al01 H1 1.55(2) . ?
Al01 H2 1.50(2) . ?
C1_1 N2_1 1.3514(19) . ?
C1_1 N5_1 1.3528(19) . ?
N2_1 C3_1 1.3870(18) . ?
N2_1 C6_1 1.460(2) . ?
C3_1 C4_1 1.347(2) . ?
C3_1 C7_1 1.490(2) . ?
C4_1 N5_1 1.3909(18) . ?
C4_1 C8_1 1.487(2) . ?
N5_1 C9_1 1.4530(19) . ?
C6_1 H00L_1 0.9800 . ?
C6_1 H00M_1 0.9800 . ?
C6_1 H00N_1 0.9800 . ?
C7_1 H00O_1 0.9800 . ?
C7_1 H00P_1 0.9800 . ?
C7_1 H00Q_1 0.9800 . ?
C8_1 H00A_1 0.9800 . ?
C8_1 H8_1 0.9800 . ?
C8_1 H00F_1 0.9800 . ?
C9_1 H00H_1 0.9800 . ?
C9_1 H00I_1 0.9800 . ?
C9_1 H00J_1 0.9800 . ?
C1_2 C2_2 1.466(2) . ?
C1_2 C9_2 1.468(2) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.361(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.441(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.404(2) . ?
C4_2 C9_2 1.426(2) . ?
C5_2 C6_2 1.382(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.403(2) . ?
C6_2 H00K_2 0.9500 . ?
C7_2 C8_2 1.385(2) . ?
C7_2 H00G_2 0.9500 . ?
C8_2 C9_2 1.398(2) . ?
C8_2 H8_2 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 Al01 C1_2 106.66(6) . . ?
C1_1 Al01 H1 109.9(9) . . ?
C1_2 Al01 H1 107.0(9) . . ?
C1_1 Al01 H2 108.1(8) . . ?
C1_2 Al01 H2 109.0(8) . . ?
H1 Al01 H2 115.9(11) . . ?
N2_1 C1_1 N5_1 104.49(12) . . ?
N2_1 C1_1 Al01 128.52(11) . . ?
N5_1 C1_1 Al01 126.90(11) . . ?
C1_1 N2_1 C3_1 111.20(12) . . ?
C1_1 N2_1 C6_1 125.11(12) . . ?
C3_1 N2_1 C6_1 123.69(13) . . ?
C4_1 C3_1 N2_1 106.76(12) . . ?
C4_1 C3_1 C7_1 130.51(13) . . ?
N2_1 C3_1 C7_1 122.72(14) . . ?
C3_1 C4_1 N5_1 106.31(12) . . ?
C3_1 C4_1 C8_1 131.04(13) . . ?
N5_1 C4_1 C8_1 122.65(13) . . ?
C1_1 N5_1 C4_1 111.23(12) . . ?
C1_1 N5_1 C9_1 125.08(12) . . ?
C4_1 N5_1 C9_1 123.69(12) . . ?
N2_1 C6_1 H00L_1 109.5 . . ?
N2_1 C6_1 H00M_1 109.5 . . ?
H00L_1 C6_1 H00M_1 109.5 . . ?
N2_1 C6_1 H00N_1 109.5 . . ?
H00L_1 C6_1 H00N_1 109.5 . . ?
H00M_1 C6_1 H00N_1 109.5 . . ?
C3_1 C7_1 H00O_1 109.5 . . ?
C3_1 C7_1 H00P_1 109.5 . . ?
H00O_1 C7_1 H00P_1 109.5 . . ?
C3_1 C7_1 H00Q_1 109.5 . . ?
H00O_1 C7_1 H00Q_1 109.5 . . ?
H00P_1 C7_1 H00Q_1 109.5 . . ?
C4_1 C8_1 H00A_1 109.5 . . ?
C4_1 C8_1 H8_1 109.5 . . ?
H00A_1 C8_1 H8_1 109.5 . . ?
C4_1 C8_1 H00F_1 109.5 . . ?
H00A_1 C8_1 H00F_1 109.5 . . ?
H8_1 C8_1 H00F_1 109.5 . . ?
N5_1 C9_1 H00H_1 109.5 . . ?
N5_1 C9_1 H00I_1 109.5 . . ?
H00H_1 C9_1 H00I_1 109.5 . . ?
N5_1 C9_1 H00J_1 109.5 . . ?
H00H_1 C9_1 H00J_1 109.5 . . ?
H00I_1 C9_1 H00J_1 109.5 . . ?
C2_2 C1_2 C9_2 104.20(13) . . ?
C2_2 C1_2 Al01 104.57(10) . . ?
C9_2 C1_2 Al01 104.58(10) . . ?
C2_2 C1_2 H1_2 114.1 . . ?
C9_2 C1_2 H1_2 114.1 . . ?
Al01 C1_2 H1_2 114.1 . . ?
C3_2 C2_2 C1_2 110.71(14) . . ?
C3_2 C2_2 H2_2 124.6 . . ?
C1_2 C2_2 H2_2 124.6 . . ?
C2_2 C3_2 C4_2 108.77(14) . . ?
C2_2 C3_2 H3_2 125.6 . . ?
C4_2 C3_2 H3_2 125.6 . . ?
C5_2 C4_2 C9_2 119.87(14) . . ?
C5_2 C4_2 C3_2 132.37(14) . . ?
C9_2 C4_2 C3_2 107.75(14) . . ?
C6_2 C5_2 C4_2 119.17(15) . . ?
C6_2 C5_2 H5_2 120.4 . . ?
C4_2 C5_2 H5_2 120.4 . . ?
C5_2 C6_2 C7_2 120.98(15) . . ?
C5_2 C6_2 H00K_2 119.5 . . ?
C7_2 C6_2 H00K_2 119.5 . . ?
C8_2 C7_2 C6_2 120.67(15) . . ?
C8_2 C7_2 H00G_2 119.7 . . ?
C6_2 C7_2 H00G_2 119.7 . . ?
C7_2 C8_2 C9_2 119.46(15) . . ?
C7_2 C8_2 H8_2 120.3 . . ?
C9_2 C8_2 H8_2 120.3 . . ?
C8_2 C9_2 C4_2 119.82(15) . . ?
C8_2 C9_2 C1_2 131.92(14) . . ?
C4_2 C9_2 C1_2 108.18(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
N5_1 C1_1 N2_1 C3_1 -0.71(15) . . . . ?
Al01 C1_1 N2_1 C3_1 175.94(10) . . . . ?
N5_1 C1_1 N2_1 C6_1 -179.87(12) . . . . ?
Al01 C1_1 N2_1 C6_1 -3.2(2) . . . . ?
C1_1 N2_1 C3_1 C4_1 0.22(16) . . . . ?
C6_1 N2_1 C3_1 C4_1 179.39(13) . . . . ?
C1_1 N2_1 C3_1 C7_1 179.17(13) . . . . ?
C6_1 N2_1 C3_1 C7_1 -1.7(2) . . . . ?
N2_1 C3_1 C4_1 N5_1 0.37(15) . . . . ?
C7_1 C3_1 C4_1 N5_1 -178.47(14) . . . . ?
N2_1 C3_1 C4_1 C8_1 -179.34(14) . . . . ?
C7_1 C3_1 C4_1 C8_1 1.8(3) . . . . ?
N2_1 C1_1 N5_1 C4_1 0.95(15) . . . . ?
Al01 C1_1 N5_1 C4_1 -175.78(10) . . . . ?
N2_1 C1_1 N5_1 C9_1 -178.19(13) . . . . ?
Al01 C1_1 N5_1 C9_1 5.1(2) . . . . ?
C3_1 C4_1 N5_1 C1_1 -0.84(16) . . . . ?
C8_1 C4_1 N5_1 C1_1 178.89(13) . . . . ?
C3_1 C4_1 N5_1 C9_1 178.31(13) . . . . ?
C8_1 C4_1 N5_1 C9_1 -2.0(2) . . . . ?
C9_2 C1_2 C2_2 C3_2 5.85(16) . . . . ?
Al01 C1_2 C2_2 C3_2 -103.67(13) . . . . ?
C1_2 C2_2 C3_2 C4_2 -3.30(17) . . . . ?
C2_2 C3_2 C4_2 C5_2 178.84(15) . . . . ?
C2_2 C3_2 C4_2 C9_2 -0.74(17) . . . . ?
C9_2 C4_2 C5_2 C6_2 -1.3(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 179.20(14) . . . . ?
C4_2 C5_2 C6_2 C7_2 -0.1(2) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.9(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.2(2) . . . . ?
C7_2 C8_2 C9_2 C4_2 -1.2(2) . . . . ?
C7_2 C8_2 C9_2 C1_2 175.17(15) . . . . ?
C5_2 C4_2 C9_2 C8_2 1.9(2) . . . . ?
C3_2 C4_2 C9_2 C8_2 -178.43(12) . . . . ?
C5_2 C4_2 C9_2 C1_2 -175.22(13) . . . . ?
C3_2 C4_2 C9_2 C1_2 4.43(16) . . . . ?
C2_2 C1_2 C9_2 C8_2 177.20(15) . . . . ?
Al01 C1_2 C9_2 C8_2 -73.29(17) . . . . ?
C2_2 C1_2 C9_2 C4_2 -6.14(15) . . . . ?
Al01 C1_2 C9_2 C4_2 103.38(11) . . . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2328362'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H31 Al N2, C13 H10'
_chemical_formula_sum            'C37 H41 Al N2'
_chemical_formula_weight         540.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   15.98870(10)
_cell_length_b                   10.23650(10)
_cell_length_c                   19.4053(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.3190(10)
_cell_angle_gamma                90
_cell_volume                     3015.07(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    2991
_cell_measurement_theta_min      2.9240
_cell_measurement_theta_max      51.9270

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.785
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.68122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            115315
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.137
_diffrn_reflns_theta_max         77.717
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6386
_reflns_number_gt                5941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+1.3096P] 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         6386
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.33239(2) 0.95037(3) 0.27463(2) 0.01975(9) Uani 1 1 d . . . . .
N002 N 0.37493(6) 0.70476(9) 0.20349(5) 0.01876(19) Uani 1 1 d . . . . .
N003 N 0.41884(6) 0.68212(9) 0.31974(5) 0.01882(19) Uani 1 1 d . . . . .
C004 C 0.40473(7) 0.57649(11) 0.21750(6) 0.0203(2) Uani 1 1 d . . . . .
C005 C 0.38264(7) 0.76916(11) 0.26616(6) 0.0186(2) Uani 1 1 d . . . . .
C006 C 0.50695(8) 1.06283(11) 0.33680(6) 0.0223(2) Uani 1 1 d . . . . .
C007 C 0.45461(8) 1.08093(11) 0.21060(6) 0.0218(2) Uani 1 1 d . . . . .
C008 C 0.54250(7) 1.03434(11) 0.23047(6) 0.0214(2) Uani 1 1 d . . . . .
C009 C 0.57533(8) 1.02383(11) 0.30939(6) 0.0216(2) Uani 1 1 d . . . . .
C00A C 0.43295(7) 0.56249(11) 0.29092(6) 0.0205(2) Uani 1 1 d . . . . .
C00B C 0.41056(8) 1.11076(12) 0.13796(7) 0.0254(2) Uani 1 1 d . . . . .
H00B H 0.351786 1.142573 0.123901 0.030 Uiso 1 1 calc R U . . .
C00C C 0.42513(7) 1.08920(11) 0.27592(6) 0.0226(2) Uani 1 1 d . . . . .
H00C H 0.402184 1.178573 0.280503 0.027 Uiso 1 1 calc R U . . .
C00D C 0.33668(7) 0.76885(11) 0.13189(6) 0.0210(2) Uani 1 1 d . . . . .
H00D H 0.334987 0.864568 0.141676 0.025 Uiso 1 1 calc R U . . .
C00E C 0.43805(7) 0.71614(12) 0.39750(6) 0.0217(2) Uani 1 1 d . . . . .
H00E H 0.421772 0.810167 0.399052 0.026 Uiso 1 1 calc R U . . .
C00F C 0.65882(8) 0.99253(12) 0.35652(7) 0.0243(2) Uani 1 1 d . . . . .
H00F H 0.704352 0.965180 0.337970 0.029 Uiso 1 1 calc R U . . .
C00G C 0.72276(8) 0.60300(13) 0.39926(7) 0.0269(3) Uani 1 1 d . . . . .
H00G H 0.734556 0.688639 0.418769 0.032 Uiso 1 1 calc R U . . .
C00H C 0.52349(8) 1.07023(12) 0.41175(7) 0.0261(2) Uani 1 1 d . . . . .
H00H H 0.477934 1.095220 0.430827 0.031 Uiso 1 1 calc R U . . .
C00I C 0.68959(7) 0.58436(12) 0.32522(7) 0.0243(2) Uani 1 1 d . . . . .
C00J C 0.67327(7) 0.45661(12) 0.29666(7) 0.0239(2) Uani 1 1 d . . . . .
C00K C 0.67419(8) 1.00203(12) 0.43079(7) 0.0276(3) Uani 1 1 d . . . . .
H00K H 0.730880 0.982011 0.463338 0.033 Uiso 1 1 calc R U . . .
C00L C 0.68971(8) 0.34869(12) 0.34260(7) 0.0270(3) Uani 1 1 d . . . . .
H00L H 0.678729 0.262802 0.323331 0.032 Uiso 1 1 calc R U . . .
C00M C 0.40215(8) 0.47587(12) 0.16109(7) 0.0260(2) Uani 1 1 d . . . . .
H00A H 0.414969 0.389744 0.184060 0.039 Uiso 1 1 calc R U . . .
H00I H 0.446299 0.496998 0.137406 0.039 Uiso 1 1 calc R U . . .
H00J H 0.343482 0.474856 0.124819 0.039 Uiso 1 1 calc R U . . .
C00N C 0.58414(8) 1.01376(12) 0.17779(7) 0.0250(2) Uani 1 1 d . . . . .
H00N H 0.642271 0.979537 0.191065 0.030 Uiso 1 1 calc R U . . .
C00O C 0.24166(8) 0.72648(13) 0.09613(7) 0.0282(3) Uani 1 1 d . . . . .
H00M H 0.217377 0.772185 0.049735 0.042 Uiso 1 1 calc R U . . .
H00O H 0.206743 0.747958 0.128028 0.042 Uiso 1 1 calc R U . . .
H00P H 0.239655 0.632006 0.087590 0.042 Uiso 1 1 calc R U . . .
C00P C 0.46923(8) 0.44321(12) 0.33411(7) 0.0262(3) Uani 1 1 d . . . . .
H00Q H 0.477636 0.374614 0.301673 0.039 Uiso 1 1 calc R U . . .
H00R H 0.427963 0.412585 0.358740 0.039 Uiso 1 1 calc R U . . .
H00S H 0.525944 0.464035 0.370293 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.53936(9) 1.04403(12) 0.10595(7) 0.0279(3) Uani 1 1 d . . . . .
H00T H 0.567165 1.031098 0.069825 0.033 Uiso 1 1 calc R U . . .
C00R C 0.64259(8) 0.46557(12) 0.21746(7) 0.0242(2) Uani 1 1 d . . . . .
C00S C 0.60686(9) 1.04087(12) 0.45817(7) 0.0287(3) Uani 1 1 d . . . . .
H00U H 0.618399 1.047191 0.509155 0.034 Uiso 1 1 calc R U . . .
C00T C 0.64090(7) 0.59782(12) 0.19752(7) 0.0247(2) Uani 1 1 d . . . . .
C00U C 0.66695(8) 0.68274(12) 0.26453(7) 0.0263(2) Uani 1 1 d . . . . .
H00V H 0.718411 0.738039 0.266386 0.032 Uiso 1 1 calc R U . . .
H00W H 0.617530 0.739384 0.266415 0.032 Uiso 1 1 calc R U . . .
C00V C 0.73880(8) 0.49454(14) 0.44518(7) 0.0301(3) Uani 1 1 d . . . . .
H00X H 0.761157 0.506729 0.496236 0.036 Uiso 1 1 calc R U . . .
C00W C 0.61919(8) 0.36807(13) 0.16466(7) 0.0277(3) Uani 1 1 d . . . . .
H00Y H 0.618869 0.278844 0.178051 0.033 Uiso 1 1 calc R U . . .
C00X C 0.39430(9) 0.75255(13) 0.08330(7) 0.0281(3) Uani 1 1 d . . . . .
H00Z H 0.374570 0.812900 0.042159 0.042 Uiso 1 1 calc R U . . .
H010 H 0.389787 0.662540 0.065292 0.042 Uiso 1 1 calc R U . . .
H011 H 0.455694 0.771685 0.111148 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.45348(8) 1.09350(12) 0.08638(7) 0.0280(3) Uani 1 1 d . . . . .
H012 H 0.424051 1.115623 0.037156 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.61833(8) 0.63287(13) 0.12489(7) 0.0277(3) Uani 1 1 d . . . . .
H013 H 0.617693 0.722082 0.111246 0.033 Uiso 1 1 calc R U . . .
C010 C 0.59635(8) 0.40411(14) 0.09211(7) 0.0308(3) Uani 1 1 d . . . . .
H01A H 0.580355 0.338712 0.055563 0.037 Uiso 1 1 calc R U . . .
C011 C 0.72235(8) 0.36855(13) 0.41691(7) 0.0298(3) Uani 1 1 d . . . . .
H01B H 0.733612 0.295703 0.448844 0.036 Uiso 1 1 calc R U . . .
C012 C 0.53558(8) 0.70594(13) 0.43905(7) 0.0307(3) Uani 1 1 d . . . . .
H01C H 0.546837 0.742324 0.487845 0.046 Uiso 1 1 calc R U . . .
H01D H 0.569365 0.754928 0.413389 0.046 Uiso 1 1 calc R U . . .
H01E H 0.553521 0.613998 0.442764 0.046 Uiso 1 1 calc R U . . .
C013 C 0.59657(8) 0.53485(14) 0.07217(7) 0.0303(3) Uani 1 1 d . . . . .
H01F H 0.581789 0.557502 0.022295 0.036 Uiso 1 1 calc R U . . .
C014 C 0.38040(10) 0.63952(16) 0.43214(7) 0.0394(3) Uani 1 1 d . . . . .
H01G H 0.389482 0.671939 0.481476 0.059 Uiso 1 1 calc R U . . .
H01H H 0.396122 0.546750 0.434072 0.059 Uiso 1 1 calc R U . . .
H01I H 0.318395 0.650412 0.403229 0.059 Uiso 1 1 calc R U . . .
H2 H 0.3129(11) 0.9528(16) 0.3455(9) 0.039(4) Uiso 1 1 d . . . . .
H1 H 0.2551(11) 0.9681(16) 0.2078(9) 0.039(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C00C 2.0483(12) . ?
Al01 C005 2.0486(11) . ?
Al01 H2 1.503(16) . ?
Al01 H1 1.495(16) . ?
N002 C005 1.3543(14) . ?
N002 C004 1.3942(14) . ?
N002 C00D 1.4835(14) . ?
N003 C005 1.3533(14) . ?
N003 C00A 1.3937(14) . ?
N003 C00E 1.4837(14) . ?
C004 C00A 1.3602(16) . ?
C004 C00M 1.4941(16) . ?
C006 C00H 1.3960(17) . ?
C006 C009 1.4154(16) . ?
C006 C00C 1.4861(16) . ?
C007 C00B 1.3972(17) . ?
C007 C008 1.4178(16) . ?
C007 C00C 1.4871(16) . ?
C008 C00N 1.4001(16) . ?
C008 C009 1.4585(16) . ?
C009 C00F 1.3977(17) . ?
C00A C00P 1.4914(16) . ?
C00B C00Y 1.3912(17) . ?
C00B H00B 0.9500 . ?
C00C H00C 1.0000 . ?
C00D C00X 1.5204(16) . ?
C00D C00O 1.5215(16) . ?
C00D H00D 1.0000 . ?
C00E C012 1.5173(16) . ?
C00E C014 1.5186(17) . ?
C00E H00E 1.0000 . ?
C00F C00K 1.3874(17) . ?
C00F H00F 0.9500 . ?
C00G C00I 1.3795(17) . ?
C00G C00V 1.3960(19) . ?
C00G H00G 0.9500 . ?
C00H C00S 1.3871(18) . ?
C00H H00H 0.9500 . ?
C00I C00J 1.4123(17) . ?
C00I C00U 1.5046(17) . ?
C00J C00L 1.3917(17) . ?
C00J C00R 1.4618(17) . ?
C00K C00S 1.3995(19) . ?
C00K H00K 0.9500 . ?
C00L C011 1.3855(18) . ?
C00L H00L 0.9500 . ?
C00M H00A 0.9800 . ?
C00M H00I 0.9800 . ?
C00M H00J 0.9800 . ?
C00N C00Q 1.3873(17) . ?
C00N H00N 0.9500 . ?
C00O H00M 0.9800 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00Q C00Y 1.3994(19) . ?
C00Q H00T 0.9500 . ?
C00R C00W 1.3947(17) . ?
C00R C00T 1.4060(17) . ?
C00S H00U 0.9500 . ?
C00T C00Z 1.3877(17) . ?
C00T C00U 1.5099(17) . ?
C00U H00V 0.9900 . ?
C00U H00W 0.9900 . ?
C00V C011 1.3938(19) . ?
C00V H00X 0.9500 . ?
C00W C010 1.3887(18) . ?
C00W H00Y 0.9500 . ?
C00X H00Z 0.9800 . ?
C00X H010 0.9800 . ?
C00X H011 0.9800 . ?
C00Y H012 0.9500 . ?
C00Z C013 1.3966(19) . ?
C00Z H013 0.9500 . ?
C010 C013 1.394(2) . ?
C010 H01A 0.9500 . ?
C011 H01B 0.9500 . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C013 H01F 0.9500 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 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
C00C Al01 C005 109.18(5) . . ?
C00C Al01 H2 109.6(6) . . ?
C005 Al01 H2 106.7(6) . . ?
C00C Al01 H1 108.9(6) . . ?
C005 Al01 H1 106.2(6) . . ?
H2 Al01 H1 116.1(9) . . ?
C005 N002 C004 110.74(9) . . ?
C005 N002 C00D 121.34(9) . . ?
C004 N002 C00D 127.89(9) . . ?
C005 N003 C00A 110.75(9) . . ?
C005 N003 C00E 121.92(9) . . ?
C00A N003 C00E 127.33(9) . . ?
C00A C004 N002 106.50(9) . . ?
C00A C004 C00M 128.21(11) . . ?
N002 C004 C00M 125.26(10) . . ?
N003 C005 N002 105.41(9) . . ?
N003 C005 Al01 128.19(8) . . ?
N002 C005 Al01 125.83(8) . . ?
C00H C006 C009 119.41(11) . . ?
C00H C006 C00C 130.50(11) . . ?
C009 C006 C00C 110.08(10) . . ?
C00B C007 C008 119.35(11) . . ?
C00B C007 C00C 130.78(11) . . ?
C008 C007 C00C 109.87(10) . . ?
C00N C008 C007 120.67(11) . . ?
C00N C008 C009 131.20(11) . . ?
C007 C008 C009 108.01(10) . . ?
C00F C009 C006 120.69(11) . . ?
C00F C009 C008 131.18(11) . . ?
C006 C009 C008 107.95(10) . . ?
C004 C00A N003 106.59(10) . . ?
C004 C00A C00P 128.11(10) . . ?
N003 C00A C00P 125.27(10) . . ?
C00Y C00B C007 119.46(11) . . ?
C00Y C00B H00B 120.3 . . ?
C007 C00B H00B 120.3 . . ?
C006 C00C C007 103.39(9) . . ?
C006 C00C Al01 109.67(8) . . ?
C007 C00C Al01 111.85(8) . . ?
C006 C00C H00C 110.6 . . ?
C007 C00C H00C 110.6 . . ?
Al01 C00C H00C 110.6 . . ?
N002 C00D C00X 112.36(9) . . ?
N002 C00D C00O 111.08(9) . . ?
C00X C00D C00O 113.50(10) . . ?
N002 C00D H00D 106.5 . . ?
C00X C00D H00D 106.5 . . ?
C00O C00D H00D 106.5 . . ?
N003 C00E C012 111.96(9) . . ?
N003 C00E C014 111.63(10) . . ?
C012 C00E C014 113.24(11) . . ?
N003 C00E H00E 106.5 . . ?
C012 C00E H00E 106.5 . . ?
C014 C00E H00E 106.5 . . ?
C00K C00F C009 118.98(11) . . ?
C00K C00F H00F 120.5 . . ?
C009 C00F H00F 120.5 . . ?
C00I C00G C00V 119.22(12) . . ?
C00I C00G H00G 120.4 . . ?
C00V C00G H00G 120.4 . . ?
C00S C00H C006 119.57(11) . . ?
C00S C00H H00H 120.2 . . ?
C006 C00H H00H 120.2 . . ?
C00G C00I C00J 120.00(12) . . ?
C00G C00I C00U 129.92(11) . . ?
C00J C00I C00U 110.08(10) . . ?
C00L C00J C00I 120.61(11) . . ?
C00L C00J C00R 131.05(11) . . ?
C00I C00J C00R 108.30(11) . . ?
C00F C00K C00S 120.53(12) . . ?
C00F C00K H00K 119.7 . . ?
C00S C00K H00K 119.7 . . ?
C011 C00L C00J 118.93(12) . . ?
C011 C00L H00L 120.5 . . ?
C00J C00L H00L 120.5 . . ?
C004 C00M H00A 109.5 . . ?
C004 C00M H00I 109.5 . . ?
H00A C00M H00I 109.5 . . ?
C004 C00M H00J 109.5 . . ?
H00A C00M H00J 109.5 . . ?
H00I C00M H00J 109.5 . . ?
C00Q C00N C008 119.11(11) . . ?
C00Q C00N H00N 120.4 . . ?
C008 C00N H00N 120.4 . . ?
C00D C00O H00M 109.5 . . ?
C00D C00O H00O 109.5 . . ?
H00M C00O H00O 109.5 . . ?
C00D C00O H00P 109.5 . . ?
H00M C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00A C00P H00Q 109.5 . . ?
C00A C00P H00R 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
C00A C00P H00S 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00N C00Q C00Y 120.40(11) . . ?
C00N C00Q H00T 119.8 . . ?
C00Y C00Q H00T 119.8 . . ?
C00W C00R C00T 120.62(11) . . ?
C00W C00R C00J 130.64(12) . . ?
C00T C00R C00J 108.72(10) . . ?
C00H C00S C00K 120.80(11) . . ?
C00H C00S H00U 119.6 . . ?
C00K C00S H00U 119.6 . . ?
C00Z C00T C00R 120.32(11) . . ?
C00Z C00T C00U 129.74(12) . . ?
C00R C00T C00U 109.94(10) . . ?
C00I C00U C00T 102.84(10) . . ?
C00I C00U H00V 111.2 . . ?
C00T C00U H00V 111.2 . . ?
C00I C00U H00W 111.2 . . ?
C00T C00U H00W 111.2 . . ?
H00V C00U H00W 109.1 . . ?
C011 C00V C00G 120.71(12) . . ?
C011 C00V H00X 119.6 . . ?
C00G C00V H00X 119.6 . . ?
C010 C00W C00R 118.62(12) . . ?
C010 C00W H00Y 120.7 . . ?
C00R C00W H00Y 120.7 . . ?
C00D C00X H00Z 109.5 . . ?
C00D C00X H010 109.5 . . ?
H00Z C00X H010 109.5 . . ?
C00D C00X H011 109.5 . . ?
H00Z C00X H011 109.5 . . ?
H010 C00X H011 109.5 . . ?
C00B C00Y C00Q 120.96(11) . . ?
C00B C00Y H012 119.5 . . ?
C00Q C00Y H012 119.5 . . ?
C00T C00Z C013 118.92(12) . . ?
C00T C00Z H013 120.5 . . ?
C013 C00Z H013 120.5 . . ?
C00W C010 C013 120.92(12) . . ?
C00W C010 H01A 119.5 . . ?
C013 C010 H01A 119.5 . . ?
C00L C011 C00V 120.54(12) . . ?
C00L C011 H01B 119.7 . . ?
C00V C011 H01B 119.7 . . ?
C00E C012 H01C 109.5 . . ?
C00E C012 H01D 109.5 . . ?
H01C C012 H01D 109.5 . . ?
C00E C012 H01E 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C010 C013 C00Z 120.55(12) . . ?
C010 C013 H01F 119.7 . . ?
C00Z C013 H01F 119.7 . . ?
C00E C014 H01G 109.5 . . ?
C00E C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00E C014 H01I 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 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
C005 N002 C004 C00A -1.06(12) . . . . ?
C00D N002 C004 C00A -179.31(10) . . . . ?
C005 N002 C004 C00M 177.10(10) . . . . ?
C00D N002 C004 C00M -1.14(17) . . . . ?
C00A N003 C005 N002 -0.73(12) . . . . ?
C00E N003 C005 N002 179.95(9) . . . . ?
C00A N003 C005 Al01 170.94(8) . . . . ?
C00E N003 C005 Al01 -8.38(15) . . . . ?
C004 N002 C005 N003 1.10(12) . . . . ?
C00D N002 C005 N003 179.48(9) . . . . ?
C004 N002 C005 Al01 -170.83(8) . . . . ?
C00D N002 C005 Al01 7.55(14) . . . . ?
C00B C007 C008 C00N -2.26(17) . . . . ?
C00C C007 C008 C00N 177.78(10) . . . . ?
C00B C007 C008 C009 174.31(10) . . . . ?
C00C C007 C008 C009 -5.65(12) . . . . ?
C00H C006 C009 C00F 0.14(17) . . . . ?
C00C C006 C009 C00F -179.47(10) . . . . ?
C00H C006 C009 C008 -175.64(10) . . . . ?
C00C C006 C009 C008 4.74(13) . . . . ?
C00N C008 C009 C00F 1.5(2) . . . . ?
C007 C008 C009 C00F -174.62(12) . . . . ?
C00N C008 C009 C006 176.64(12) . . . . ?
C007 C008 C009 C006 0.56(12) . . . . ?
N002 C004 C00A N003 0.57(12) . . . . ?
C00M C004 C00A N003 -177.53(11) . . . . ?
N002 C004 C00A C00P 178.58(11) . . . . ?
C00M C004 C00A C00P 0.5(2) . . . . ?
C005 N003 C00A C004 0.09(12) . . . . ?
C00E N003 C00A C004 179.37(10) . . . . ?
C005 N003 C00A C00P -177.99(10) . . . . ?
C00E N003 C00A C00P 1.29(17) . . . . ?
C008 C007 C00B C00Y 0.39(17) . . . . ?
C00C C007 C00B C00Y -179.66(11) . . . . ?
C00H C006 C00C C007 172.62(12) . . . . ?
C009 C006 C00C C007 -7.82(12) . . . . ?
C00H C006 C00C Al01 -67.94(14) . . . . ?
C009 C006 C00C Al01 111.62(9) . . . . ?
C00B C007 C00C C006 -171.80(12) . . . . ?
C008 C007 C00C C006 8.16(12) . . . . ?
C00B C007 C00C Al01 70.27(14) . . . . ?
C008 C007 C00C Al01 -109.77(9) . . . . ?
C005 N002 C00D C00X 130.26(11) . . . . ?
C004 N002 C00D C00X -51.66(14) . . . . ?
C005 N002 C00D C00O -101.38(12) . . . . ?
C004 N002 C00D C00O 76.70(13) . . . . ?
C005 N003 C00E C012 -118.51(12) . . . . ?
C00A N003 C00E C012 62.29(14) . . . . ?
C005 N003 C00E C014 113.35(12) . . . . ?
C00A N003 C00E C014 -65.85(15) . . . . ?
C006 C009 C00F C00K -0.91(17) . . . . ?
C008 C009 C00F C00K 173.76(12) . . . . ?
C009 C006 C00H C00S 0.79(17) . . . . ?
C00C C006 C00H C00S -179.68(12) . . . . ?
C00V C00G C00I C00J -0.78(17) . . . . ?
C00V C00G C00I C00U -179.80(12) . . . . ?
C00G C00I C00J C00L 0.50(17) . . . . ?
C00U C00I C00J C00L 179.70(11) . . . . ?
C00G C00I C00J C00R -177.39(10) . . . . ?
C00U C00I C00J C00R 1.81(13) . . . . ?
C009 C00F C00K C00S 0.74(18) . . . . ?
C00I C00J C00L C011 0.02(17) . . . . ?
C00R C00J C00L C011 177.37(12) . . . . ?
C007 C008 C00N C00Q 2.30(17) . . . . ?
C009 C008 C00N C00Q -173.36(11) . . . . ?
C008 C00N C00Q C00Y -0.49(18) . . . . ?
C00L C00J C00R C00W 1.4(2) . . . . ?
C00I C00J C00R C00W 178.97(12) . . . . ?
C00L C00J C00R C00T -177.03(12) . . . . ?
C00I C00J C00R C00T 0.56(13) . . . . ?
C006 C00H C00S C00K -0.97(19) . . . . ?
C00F C00K C00S C00H 0.19(19) . . . . ?
C00W C00R C00T C00Z -1.89(18) . . . . ?
C00J C00R C00T C00Z 176.70(10) . . . . ?
C00W C00R C00T C00U 178.70(11) . . . . ?
C00J C00R C00T C00U -2.70(13) . . . . ?
C00G C00I C00U C00T 175.84(12) . . . . ?
C00J C00I C00U C00T -3.25(12) . . . . ?
C00Z C00T C00U C00I -175.73(12) . . . . ?
C00R C00T C00U C00I 3.60(13) . . . . ?
C00I C00G C00V C011 0.55(18) . . . . ?
C00T C00R C00W C010 1.61(17) . . . . ?
C00J C00R C00W C010 -176.64(12) . . . . ?
C007 C00B C00Y C00Q 1.41(18) . . . . ?
C00N C00Q C00Y C00B -1.38(19) . . . . ?
C00R C00T C00Z C013 0.64(17) . . . . ?
C00U C00T C00Z C013 179.91(12) . . . . ?
C00R C00W C010 C013 -0.10(18) . . . . ?
C00J C00L C011 C00V -0.26(18) . . . . ?
C00G C00V C011 C00L -0.02(19) . . . . ?
C00W C010 C013 C00Z -1.14(19) . . . . ?
C00T C00Z C013 C010 0.86(18) . . . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_compound_21
_database_code_depnum_ccdc_archive 'CCDC 2328367'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 Al2 N4'
_chemical_formula_sum            'C48 H58 Al2 N4'
_chemical_formula_weight         744.94

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.6278(2)
_cell_length_b                   16.1570(2)
_cell_length_c                   21.6852(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.420(2)
_cell_angle_gamma                90
_cell_volume                     4243.93(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13448
_cell_measurement_theta_min      3.5040
_cell_measurement_theta_max      75.9350

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23665
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.464
_diffrn_reflns_theta_max         77.656
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             8214
_reflns_number_gt                7089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+1.7495P] 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         8214
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.22428(3) 0.24906(2) 0.80596(2) 0.01462(10) Uani 1 1 d . . . . .
Al02 Al 0.28907(3) 0.26169(2) 0.70084(2) 0.01453(10) Uani 1 1 d . . . . .
N003 N 0.05820(10) 0.30797(7) 0.87281(6) 0.0166(2) Uani 1 1 d . . . . .
N004 N 0.43573(10) 0.34039(7) 0.62870(6) 0.0181(3) Uani 1 1 d . . . . .
N005 N 0.21942(10) 0.35216(7) 0.92545(6) 0.0164(2) Uani 1 1 d . . . . .
N006 N 0.26634(10) 0.36987(7) 0.58095(6) 0.0170(2) Uani 1 1 d . . . . .
C007 C 0.16467(12) 0.31076(8) 0.87176(7) 0.0161(3) Uani 1 1 d . . . . .
C008 C 0.33279(12) 0.33624(8) 0.63515(7) 0.0168(3) Uani 1 1 d . . . . .
C009 C 0.13410(11) 0.27066(8) 0.71341(7) 0.0162(3) Uani 1 1 d . . . . .
C00A C 0.37480(11) 0.28149(8) 0.79423(7) 0.0158(3) Uani 1 1 d . . . . .
C00B C 0.04565(12) 0.34814(9) 0.92707(7) 0.0187(3) Uani 1 1 d . . . . .
C00C C 0.06642(12) 0.34717(9) 0.70398(7) 0.0179(3) Uani 1 1 d . . . . .
C00D C 0.42432(12) 0.36522(9) 0.80633(7) 0.0173(3) Uani 1 1 d . . . . .
C00E C 0.14746(12) 0.37603(9) 0.96041(7) 0.0187(3) Uani 1 1 d . . . . .
C00F C 0.53168(12) 0.36154(9) 0.85051(7) 0.0198(3) Uani 1 1 d . . . . .
C00G C 0.46449(12) 0.22790(9) 0.83209(7) 0.0172(3) Uani 1 1 d . . . . .
C00H C 0.43477(13) 0.37588(9) 0.57006(7) 0.0206(3) Uani 1 1 d . . . . .
C00I C 0.32736(13) 0.39472(9) 0.53976(7) 0.0200(3) Uani 1 1 d . . . . .
C00J C -0.02880(12) 0.26437(10) 0.82248(7) 0.0204(3) Uani 1 1 d . . . . .
H00J H 0.004127 0.251212 0.786758 0.024 Uiso 1 1 calc R U . . .
C00K C 0.38652(13) 0.44241(9) 0.77843(7) 0.0219(3) Uani 1 1 d . . . . .
H00K H 0.315838 0.446633 0.748069 0.026 Uiso 1 1 calc R U . . .
C00L C 0.53386(12) 0.31500(9) 0.68137(7) 0.0209(3) Uani 1 1 d . . . . .
H00L H 0.505673 0.296572 0.717840 0.025 Uiso 1 1 calc R U . . .
C00M C 0.33967(12) 0.36938(9) 0.94099(7) 0.0187(3) Uani 1 1 d . . . . .
H00M H 0.365971 0.343259 0.906182 0.022 Uiso 1 1 calc R U . . .
C00N C 0.05651(12) 0.20950(9) 0.67421(7) 0.0192(3) Uani 1 1 d . . . . .
C00O C 0.08698(13) 0.42510(9) 0.73382(7) 0.0223(3) Uani 1 1 d . . . . .
H00O H 0.155567 0.435713 0.764829 0.027 Uiso 1 1 calc R U . . .
C00P C 0.55597(12) 0.27566(10) 0.86737(7) 0.0199(3) Uani 1 1 d . . . . .
C00Q C -0.03883(12) 0.33360(10) 0.65933(7) 0.0225(3) Uani 1 1 d . . . . .
C00R C 0.14694(12) 0.38317(9) 0.57301(7) 0.0198(3) Uani 1 1 d . . . . .
H00R H 0.130623 0.356995 0.611101 0.024 Uiso 1 1 calc R U . . .
C00S C 0.59675(13) 0.43295(10) 0.86729(8) 0.0262(3) Uani 1 1 d . . . . .
H00S H 0.667726 0.429759 0.897462 0.031 Uiso 1 1 calc R U . . .
C00T C -0.06033(13) 0.35698(10) 0.94415(8) 0.0260(3) Uani 1 1 d . . . . .
H00A H -0.107714 0.397206 0.915292 0.039 Uiso 1 1 calc R U . . .
H00B H -0.044993 0.376241 0.988662 0.039 Uiso 1 1 calc R U . . .
H00C H -0.097847 0.303291 0.939708 0.039 Uiso 1 1 calc R U . . .
C00U C 0.47204(13) 0.14086(9) 0.83706(8) 0.0222(3) Uani 1 1 d . . . . .
H00U H 0.412631 0.107276 0.813432 0.027 Uiso 1 1 calc R U . . .
C00V C -0.04519(13) 0.24738(11) 0.64110(7) 0.0236(3) Uani 1 1 d . . . . .
C00W C 0.60927(13) 0.38873(10) 0.70588(8) 0.0256(3) Uani 1 1 d . . . . .
H00D H 0.652789 0.400530 0.675972 0.038 Uiso 1 1 calc R U . . .
H00E H 0.659027 0.375853 0.748385 0.038 Uiso 1 1 calc R U . . .
H00F H 0.564480 0.437229 0.709032 0.038 Uiso 1 1 calc R U . . .
C00X C -0.12871(13) 0.31904(11) 0.79388(8) 0.0272(3) Uani 1 1 d . . . . .
H00G H -0.104006 0.375147 0.787724 0.041 Uiso 1 1 calc R U . . .
H00H H -0.175267 0.320828 0.823152 0.041 Uiso 1 1 calc R U . . .
H00I H -0.171223 0.296369 0.752340 0.041 Uiso 1 1 calc R U . . .
C00Y C -0.06005(14) 0.18209(10) 0.84666(8) 0.0264(3) Uani 1 1 d . . . . .
H00N H -0.113642 0.153494 0.811520 0.040 Uiso 1 1 calc R U . . .
H00P H -0.092766 0.192033 0.881932 0.040 Uiso 1 1 calc R U . . .
H00Q H 0.006133 0.147732 0.862087 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.06831(14) 0.12384(10) 0.66708(8) 0.0250(3) Uani 1 1 d . . . . .
H00Z H 0.135585 0.096957 0.688436 0.030 Uiso 1 1 calc R U . . .
C010 C 0.53342(14) 0.38770(11) 0.54605(9) 0.0313(4) Uani 1 1 d . . . . .
H01A H 0.510325 0.411394 0.502701 0.047 Uiso 1 1 calc R U . . .
H01B H 0.569200 0.334140 0.544822 0.047 Uiso 1 1 calc R U . . .
H01C H 0.585532 0.425316 0.574862 0.047 Uiso 1 1 calc R U . . .
C011 C 0.36240(13) 0.46179(10) 0.93894(9) 0.0269(3) Uani 1 1 d . . . . .
H01D H 0.439154 0.470362 0.938781 0.040 Uiso 1 1 calc R U . . .
H01E H 0.349964 0.488650 0.976812 0.040 Uiso 1 1 calc R U . . .
H01F H 0.312720 0.485806 0.899908 0.040 Uiso 1 1 calc R U . . .
C012 C -0.11742(14) 0.39710(12) 0.64269(8) 0.0302(4) Uani 1 1 d . . . . .
H012 H -0.186164 0.387661 0.611494 0.036 Uiso 1 1 calc R U . . .
H12 H 0.2254(16) 0.1574(13) 0.8263(10) 0.036(5) Uiso 1 1 d . . . . .
C013 C 0.45228(15) 0.51219(9) 0.79519(8) 0.0277(4) Uani 1 1 d . . . . .
H013 H 0.425826 0.563920 0.776160 0.033 Uiso 1 1 calc R U . . .
C014 C 0.64959(13) 0.23797(11) 0.90842(8) 0.0274(3) Uani 1 1 d . . . . .
H014 H 0.709088 0.270762 0.932968 0.033 Uiso 1 1 calc R U . . .
C015 C 0.56649(14) 0.10456(10) 0.87655(8) 0.0281(4) Uani 1 1 d . . . . .
H015 H 0.571579 0.045929 0.879048 0.034 Uiso 1 1 calc R U . . .
C016 C 0.00696(15) 0.48658(10) 0.71793(8) 0.0300(4) Uani 1 1 d . . . . .
H016 H 0.021353 0.538775 0.738790 0.036 Uiso 1 1 calc R U . . .
C017 C 0.59268(14) 0.24068(10) 0.66272(9) 0.0287(4) Uani 1 1 d . . . . .
H01G H 0.538872 0.196802 0.645509 0.043 Uiso 1 1 calc R U . . .
H01H H 0.648702 0.220145 0.700738 0.043 Uiso 1 1 calc R U . . .
H01I H 0.628266 0.257360 0.629941 0.043 Uiso 1 1 calc R U . . .
C018 C 0.55695(15) 0.50788(10) 0.83965(8) 0.0297(4) Uani 1 1 d . . . . .
H018 H 0.600548 0.556460 0.850793 0.036 Uiso 1 1 calc R U . . .
C019 C -0.09420(15) 0.47335(11) 0.67195(9) 0.0335(4) Uani 1 1 d . . . . .
H019 H -0.146872 0.516796 0.660872 0.040 Uiso 1 1 calc R U . . .
C01A C 0.17915(14) 0.42051(10) 1.02326(8) 0.0268(3) Uani 1 1 d . . . . .
H01J H 0.220619 0.470609 1.019484 0.040 Uiso 1 1 calc R U . . .
H01K H 0.225220 0.384345 1.056416 0.040 Uiso 1 1 calc R U . . .
H01L H 0.112425 0.435794 1.035157 0.040 Uiso 1 1 calc R U . . .
C01B C 0.65446(14) 0.15248(12) 0.91281(8) 0.0315(4) Uani 1 1 d . . . . .
H01M H 0.717556 0.126349 0.940452 0.038 Uiso 1 1 calc R U . . .
C01C C -0.01945(16) 0.07878(12) 0.62846(8) 0.0355(4) Uani 1 1 d . . . . .
H01N H -0.011759 0.020740 0.624207 0.043 Uiso 1 1 calc R U . . .
C01D C 0.28020(14) 0.43088(11) 0.47457(8) 0.0292(4) Uani 1 1 d . . . . .
H01O H 0.339873 0.442305 0.455080 0.044 Uiso 1 1 calc R U . . .
H01P H 0.241648 0.482517 0.478132 0.044 Uiso 1 1 calc R U . . .
H01Q H 0.228068 0.391608 0.447597 0.044 Uiso 1 1 calc R U . . .
C01E C 0.40409(15) 0.32903(12) 1.00366(8) 0.0329(4) Uani 1 1 d . . . . .
H01R H 0.381767 0.270971 1.003900 0.049 Uiso 1 1 calc R U . . .
H01S H 0.388780 0.358159 1.039852 0.049 Uiso 1 1 calc R U . . .
H01T H 0.483263 0.331953 1.007658 0.049 Uiso 1 1 calc R U . . .
C01F C -0.13218(14) 0.20117(13) 0.60160(8) 0.0337(4) Uani 1 1 d . . . . .
H01U H -0.199413 0.227306 0.579156 0.040 Uiso 1 1 calc R U . . .
C01G C 0.12151(15) 0.47499(11) 0.57592(10) 0.0340(4) Uani 1 1 d . . . . .
H01V H 0.126636 0.502159 0.536455 0.051 Uiso 1 1 calc R U . . .
H01W H 0.174806 0.500093 0.613085 0.051 Uiso 1 1 calc R U . . .
H01X H 0.046721 0.481816 0.580080 0.051 Uiso 1 1 calc R U . . .
C01H C -0.11842(16) 0.11695(13) 0.59588(9) 0.0392(5) Uani 1 1 d . . . . .
H01Y H -0.176879 0.084815 0.569531 0.047 Uiso 1 1 calc R U . . .
C01I C 0.07366(15) 0.34077(13) 0.51446(10) 0.0393(4) Uani 1 1 d . . . . .
H01Z H 0.077076 0.370588 0.475713 0.059 Uiso 1 1 calc R U . . .
H010 H -0.002583 0.340470 0.517032 0.059 Uiso 1 1 calc R U . . .
H011 H 0.098851 0.283705 0.512581 0.059 Uiso 1 1 calc R U . . .
H8 H 0.3080(17) 0.1754(14) 0.6755(10) 0.040(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C009 2.0383(15) . ?
Al01 C007 2.0503(14) . ?
Al01 C00A 2.0556(14) . ?
Al01 Al02 2.6386(6) . ?
Al01 H12 1.54(2) . ?
Al02 C00A 2.0337(15) . ?
Al02 C009 2.0559(14) . ?
Al02 C008 2.0565(14) . ?
Al02 H8 1.54(2) . ?
N003 C007 1.3517(19) . ?
N003 C00B 1.3915(18) . ?
N003 C00J 1.4889(19) . ?
N004 C008 1.3478(19) . ?
N004 C00H 1.3917(18) . ?
N004 C00L 1.4861(19) . ?
N005 C007 1.3512(19) . ?
N005 C00E 1.3924(18) . ?
N005 C00M 1.4857(18) . ?
N006 C008 1.3503(19) . ?
N006 C00I 1.3935(18) . ?
N006 C00R 1.4841(19) . ?
C009 C00N 1.479(2) . ?
C009 C00C 1.4837(19) . ?
C00A C00G 1.477(2) . ?
C00A C00D 1.4823(19) . ?
C00B C00E 1.361(2) . ?
C00B C00T 1.493(2) . ?
C00C C00O 1.406(2) . ?
C00C C00Q 1.423(2) . ?
C00D C00K 1.409(2) . ?
C00D C00F 1.423(2) . ?
C00E C01A 1.492(2) . ?
C00F C00S 1.403(2) . ?
C00F C00P 1.446(2) . ?
C00G C00U 1.412(2) . ?
C00G C00P 1.420(2) . ?
C00H C00I 1.364(2) . ?
C00H C010 1.492(2) . ?
C00I C01D 1.489(2) . ?
C00J C00X 1.521(2) . ?
C00J C00Y 1.522(2) . ?
C00J H00J 1.0000 . ?
C00K C013 1.387(2) . ?
C00K H00K 0.9500 . ?
C00L C00W 1.524(2) . ?
C00L C017 1.525(2) . ?
C00L H00L 1.0000 . ?
C00M C01E 1.519(2) . ?
C00M C011 1.523(2) . ?
C00M H00M 1.0000 . ?
C00N C00Z 1.405(2) . ?
C00N C00V 1.421(2) . ?
C00O C016 1.389(2) . ?
C00O H00O 0.9500 . ?
C00P C014 1.402(2) . ?
C00Q C012 1.402(2) . ?
C00Q C00V 1.444(2) . ?
C00R C01I 1.508(2) . ?
C00R C01G 1.523(2) . ?
C00R H00R 1.0000 . ?
C00S C018 1.381(3) . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U C015 1.386(2) . ?
C00U H00U 0.9500 . ?
C00V C01F 1.402(2) . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00X H00G 0.9800 . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00Y H00N 0.9800 . ?
C00Y H00P 0.9800 . ?
C00Y H00Q 0.9800 . ?
C00Z C01C 1.391(2) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 C019 1.379(3) . ?
C012 H012 0.9500 . ?
C013 C018 1.400(3) . ?
C013 H013 0.9500 . ?
C014 C01B 1.385(3) . ?
C014 H014 0.9500 . ?
C015 C01B 1.399(3) . ?
C015 H015 0.9500 . ?
C016 C019 1.397(3) . ?
C016 H016 0.9500 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B H01M 0.9500 . ?
C01C C01H 1.394(3) . ?
C01C H01N 0.9500 . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01D H01Q 0.9800 . ?
C01E H01R 0.9800 . ?
C01E H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01F C01H 1.382(3) . ?
C01F H01U 0.9500 . ?
C01G H01V 0.9800 . ?
C01G H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01H H01Y 0.9500 . ?
C01I H01Z 0.9800 . ?
C01I H010 0.9800 . ?
C01I H011 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
C009 Al01 C007 112.91(6) . . ?
C009 Al01 C00A 96.50(6) . . ?
C007 Al01 C00A 119.77(6) . . ?
C009 Al01 Al02 50.17(4) . . ?
C007 Al01 Al02 145.91(4) . . ?
C00A Al01 Al02 49.45(4) . . ?
C009 Al01 H12 113.8(8) . . ?
C007 Al01 H12 104.1(8) . . ?
C00A Al01 H12 110.2(7) . . ?
Al02 Al01 H12 109.9(8) . . ?
C00A Al02 C009 96.64(6) . . ?
C00A Al02 C008 115.21(6) . . ?
C009 Al02 C008 120.16(6) . . ?
C00A Al02 Al01 50.18(4) . . ?
C009 Al02 Al01 49.58(4) . . ?
C008 Al02 Al01 148.56(4) . . ?
C00A Al02 H8 113.9(8) . . ?
C009 Al02 H8 111.1(8) . . ?
C008 Al02 H8 100.6(8) . . ?
Al01 Al02 H8 110.8(8) . . ?
C007 N003 C00B 110.50(12) . . ?
C007 N003 C00J 122.33(11) . . ?
C00B N003 C00J 127.14(12) . . ?
C008 N004 C00H 110.84(12) . . ?
C008 N004 C00L 121.71(12) . . ?
C00H N004 C00L 127.30(12) . . ?
C007 N005 C00E 110.64(12) . . ?
C007 N005 C00M 121.96(11) . . ?
C00E N005 C00M 127.38(12) . . ?
C008 N006 C00I 110.72(12) . . ?
C008 N006 C00R 121.35(12) . . ?
C00I N006 C00R 127.71(12) . . ?
N005 C007 N003 105.73(12) . . ?
N005 C007 Al01 129.88(10) . . ?
N003 C007 Al01 123.92(10) . . ?
N004 C008 N006 105.65(12) . . ?
N004 C008 Al02 123.82(10) . . ?
N006 C008 Al02 128.04(10) . . ?
C00N C009 C00C 102.43(12) . . ?
C00N C009 Al01 123.12(10) . . ?
C00C C009 Al01 114.71(10) . . ?
C00N C009 Al02 112.17(9) . . ?
C00C C009 Al02 124.98(10) . . ?
Al01 C009 Al02 80.25(5) . . ?
C00G C00A C00D 102.58(12) . . ?
C00G C00A Al02 124.75(10) . . ?
C00D C00A Al02 113.52(10) . . ?
C00G C00A Al01 111.86(9) . . ?
C00D C00A Al01 124.70(10) . . ?
Al02 C00A Al01 80.36(5) . . ?
C00E C00B N003 106.70(12) . . ?
C00E C00B C00T 127.94(14) . . ?
N003 C00B C00T 125.36(14) . . ?
C00O C00C C00Q 117.81(14) . . ?
C00O C00C C009 131.19(14) . . ?
C00Q C00C C009 110.87(13) . . ?
C00K C00D C00F 117.94(13) . . ?
C00K C00D C00A 131.06(14) . . ?
C00F C00D C00A 110.80(13) . . ?
C00B C00E N005 106.43(12) . . ?
C00B C00E C01A 127.87(13) . . ?
N005 C00E C01A 125.66(14) . . ?
C00S C00F C00D 121.11(14) . . ?
C00S C00F C00P 131.05(15) . . ?
C00D C00F C00P 107.69(13) . . ?
C00U C00G C00P 118.24(14) . . ?
C00U C00G C00A 130.63(14) . . ?
C00P C00G C00A 111.12(13) . . ?
C00I C00H N004 106.43(12) . . ?
C00I C00H C010 128.17(14) . . ?
N004 C00H C010 125.38(14) . . ?
C00H C00I N006 106.35(13) . . ?
C00H C00I C01D 128.40(14) . . ?
N006 C00I C01D 125.19(14) . . ?
N003 C00J C00X 112.28(13) . . ?
N003 C00J C00Y 111.73(12) . . ?
C00X C00J C00Y 112.44(13) . . ?
N003 C00J H00J 106.6 . . ?
C00X C00J H00J 106.6 . . ?
C00Y C00J H00J 106.6 . . ?
C013 C00K C00D 120.13(15) . . ?
C013 C00K H00K 119.9 . . ?
C00D C00K H00K 119.9 . . ?
N004 C00L C00W 110.82(12) . . ?
N004 C00L C017 112.10(13) . . ?
C00W C00L C017 113.87(13) . . ?
N004 C00L H00L 106.5 . . ?
C00W C00L H00L 106.5 . . ?
C017 C00L H00L 106.5 . . ?
N005 C00M C01E 112.15(12) . . ?
N005 C00M C011 111.46(12) . . ?
C01E C00M C011 112.89(14) . . ?
N005 C00M H00M 106.6 . . ?
C01E C00M H00M 106.6 . . ?
C011 C00M H00M 106.6 . . ?
C00Z C00N C00V 118.52(14) . . ?
C00Z C00N C009 130.36(15) . . ?
C00V C00N C009 111.10(13) . . ?
C016 C00O C00C 119.97(15) . . ?
C016 C00O H00O 120.0 . . ?
C00C C00O H00O 120.0 . . ?
C014 C00P C00G 121.18(14) . . ?
C014 C00P C00F 131.14(15) . . ?
C00G C00P C00F 107.66(13) . . ?
C012 C00Q C00C 121.30(15) . . ?
C012 C00Q C00V 130.92(15) . . ?
C00C C00Q C00V 107.69(13) . . ?
N006 C00R C01I 113.17(13) . . ?
N006 C00R C01G 110.82(13) . . ?
C01I C00R C01G 113.02(15) . . ?
N006 C00R H00R 106.4 . . ?
C01I C00R H00R 106.4 . . ?
C01G C00R H00R 106.4 . . ?
C018 C00S C00F 119.58(15) . . ?
C018 C00S H00S 120.2 . . ?
C00F C00S H00S 120.2 . . ?
C00B C00T H00A 109.5 . . ?
C00B C00T H00B 109.5 . . ?
H00A C00T H00B 109.5 . . ?
C00B C00T H00C 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C015 C00U C00G 119.76(15) . . ?
C015 C00U H00U 120.1 . . ?
C00G C00U H00U 120.1 . . ?
C01F C00V C00N 121.30(16) . . ?
C01F C00V C00Q 130.87(16) . . ?
C00N C00V C00Q 107.75(13) . . ?
C00L C00W H00D 109.5 . . ?
C00L C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C00L C00W H00F 109.5 . . ?
H00D C00W H00F 109.5 . . ?
H00E C00W H00F 109.5 . . ?
C00J C00X H00G 109.5 . . ?
C00J C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00J C00X H00I 109.5 . . ?
H00G C00X H00I 109.5 . . ?
H00H C00X H00I 109.5 . . ?
C00J C00Y H00N 109.5 . . ?
C00J C00Y H00P 109.5 . . ?
H00N C00Y H00P 109.5 . . ?
C00J C00Y H00Q 109.5 . . ?
H00N C00Y H00Q 109.5 . . ?
H00P C00Y H00Q 109.5 . . ?
C01C C00Z C00N 119.38(17) . . ?
C01C C00Z H00Z 120.3 . . ?
C00N C00Z H00Z 120.3 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00M C011 H01D 109.5 . . ?
C00M C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00M C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C019 C012 C00Q 119.50(16) . . ?
C019 C012 H012 120.2 . . ?
C00Q C012 H012 120.2 . . ?
C00K C013 C018 121.25(15) . . ?
C00K C013 H013 119.4 . . ?
C018 C013 H013 119.4 . . ?
C01B C014 C00P 119.34(16) . . ?
C01B C014 H014 120.3 . . ?
C00P C014 H014 120.3 . . ?
C00U C015 C01B 121.38(15) . . ?
C00U C015 H015 119.3 . . ?
C01B C015 H015 119.3 . . ?
C00O C016 C019 121.47(16) . . ?
C00O C016 H016 119.3 . . ?
C019 C016 H016 119.3 . . ?
C00L C017 H01G 109.5 . . ?
C00L C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C00L C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C00S C018 C013 119.96(15) . . ?
C00S C018 H018 120.0 . . ?
C013 C018 H018 120.0 . . ?
C012 C019 C016 119.85(15) . . ?
C012 C019 H019 120.1 . . ?
C016 C019 H019 120.1 . . ?
C00E C01A H01J 109.5 . . ?
C00E C01A H01K 109.5 . . ?
H01J C01A H01K 109.5 . . ?
C00E C01A H01L 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C014 C01B C015 120.04(15) . . ?
C014 C01B H01M 120.0 . . ?
C015 C01B H01M 120.0 . . ?
C00Z C01C C01H 121.42(17) . . ?
C00Z C01C H01N 119.3 . . ?
C01H C01C H01N 119.3 . . ?
C00I C01D H01O 109.5 . . ?
C00I C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C00I C01D H01Q 109.5 . . ?
H01O C01D H01Q 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
C00M C01E H01R 109.5 . . ?
C00M C01E H01S 109.5 . . ?
H01R C01E H01S 109.5 . . ?
C00M C01E H01T 109.5 . . ?
H01R C01E H01T 109.5 . . ?
H01S C01E H01T 109.5 . . ?
C01H C01F C00V 118.86(18) . . ?
C01H C01F H01U 120.6 . . ?
C00V C01F H01U 120.6 . . ?
C00R C01G H01V 109.5 . . ?
C00R C01G H01W 109.5 . . ?
H01V C01G H01W 109.5 . . ?
C00R C01G H01X 109.5 . . ?
H01V C01G H01X 109.5 . . ?
H01W C01G H01X 109.5 . . ?
C01F C01H C01C 120.51(16) . . ?
C01F C01H H01Y 119.7 . . ?
C01C C01H H01Y 119.7 . . ?
C00R C01I H01Z 109.5 . . ?
C00R C01I H010 109.5 . . ?
H01Z C01I H010 109.5 . . ?
C00R C01I H011 109.5 . . ?
H01Z C01I H011 109.5 . . ?
H010 C01I H011 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
C00E N005 C007 N003 -0.31(15) . . . . ?
C00M N005 C007 N003 -178.89(12) . . . . ?
C00E N005 C007 Al01 -172.58(10) . . . . ?
C00M N005 C007 Al01 8.85(19) . . . . ?
C00B N003 C007 N005 0.37(15) . . . . ?
C00J N003 C007 N005 -177.72(12) . . . . ?
C00B N003 C007 Al01 173.22(10) . . . . ?
C00J N003 C007 Al01 -4.87(19) . . . . ?
C00H N004 C008 N006 -0.63(16) . . . . ?
C00L N004 C008 N006 175.21(12) . . . . ?
C00H N004 C008 Al02 162.72(10) . . . . ?
C00L N004 C008 Al02 -21.43(19) . . . . ?
C00I N006 C008 N004 0.55(16) . . . . ?
C00R N006 C008 N004 -174.39(12) . . . . ?
C00I N006 C008 Al02 -161.87(10) . . . . ?
C00R N006 C008 Al02 23.20(19) . . . . ?
C007 N003 C00B C00E -0.29(16) . . . . ?
C00J N003 C00B C00E 177.68(13) . . . . ?
C007 N003 C00B C00T -179.75(14) . . . . ?
C00J N003 C00B C00T -1.8(2) . . . . ?
C00N C009 C00C C00O 171.68(14) . . . . ?
Al01 C009 C00C C00O 35.84(19) . . . . ?
Al02 C009 C00C C00O -59.6(2) . . . . ?
C00N C009 C00C C00Q -4.05(15) . . . . ?
Al01 C009 C00C C00Q -139.89(10) . . . . ?
Al02 C009 C00C C00Q 124.70(12) . . . . ?
C00G C00A C00D C00K 171.58(14) . . . . ?
Al02 C00A C00D C00K 34.35(19) . . . . ?
Al01 C00A C00D C00K -60.2(2) . . . . ?
C00G C00A C00D C00F -3.10(15) . . . . ?
Al02 C00A C00D C00F -140.33(10) . . . . ?
Al01 C00A C00D C00F 125.12(12) . . . . ?
N003 C00B C00E N005 0.09(15) . . . . ?
C00T C00B C00E N005 179.53(14) . . . . ?
N003 C00B C00E C01A -177.70(14) . . . . ?
C00T C00B C00E C01A 1.7(3) . . . . ?
C007 N005 C00E C00B 0.14(16) . . . . ?
C00M N005 C00E C00B 178.62(13) . . . . ?
C007 N005 C00E C01A 178.00(14) . . . . ?
C00M N005 C00E C01A -3.5(2) . . . . ?
C00K C00D C00F C00S 1.8(2) . . . . ?
C00A C00D C00F C00S 177.30(13) . . . . ?
C00K C00D C00F C00P -174.33(12) . . . . ?
C00A C00D C00F C00P 1.13(16) . . . . ?
C00D C00A C00G C00U -175.00(14) . . . . ?
Al02 C00A C00G C00U -44.3(2) . . . . ?
Al01 C00A C00G C00U 49.11(18) . . . . ?
C00D C00A C00G C00P 4.04(15) . . . . ?
Al02 C00A C00G C00P 134.77(11) . . . . ?
Al01 C00A C00G C00P -131.85(10) . . . . ?
C008 N004 C00H C00I 0.48(16) . . . . ?
C00L N004 C00H C00I -175.07(13) . . . . ?
C008 N004 C00H C010 -177.97(15) . . . . ?
C00L N004 C00H C010 6.5(2) . . . . ?
N004 C00H C00I N006 -0.13(16) . . . . ?
C010 C00H C00I N006 178.27(15) . . . . ?
N004 C00H C00I C01D -177.48(15) . . . . ?
C010 C00H C00I C01D 0.9(3) . . . . ?
C008 N006 C00I C00H -0.26(16) . . . . ?
C00R N006 C00I C00H 174.27(13) . . . . ?
C008 N006 C00I C01D 177.20(14) . . . . ?
C00R N006 C00I C01D -8.3(2) . . . . ?
C007 N003 C00J C00X -128.36(14) . . . . ?
C00B N003 C00J C00X 53.89(19) . . . . ?
C007 N003 C00J C00Y 104.23(15) . . . . ?
C00B N003 C00J C00Y -73.52(18) . . . . ?
C00F C00D C00K C013 -1.3(2) . . . . ?
C00A C00D C00K C013 -175.69(14) . . . . ?
C008 N004 C00L C00W -115.46(14) . . . . ?
C00H N004 C00L C00W 59.66(18) . . . . ?
C008 N004 C00L C017 116.10(15) . . . . ?
C00H N004 C00L C017 -68.79(19) . . . . ?
C007 N005 C00M C01E -118.33(15) . . . . ?
C00E N005 C00M C01E 63.34(18) . . . . ?
C007 N005 C00M C011 113.99(15) . . . . ?
C00E N005 C00M C011 -64.33(18) . . . . ?
C00C C009 C00N C00Z -174.63(14) . . . . ?
Al01 C009 C00N C00Z -43.7(2) . . . . ?
Al02 C009 C00N C00Z 49.00(18) . . . . ?
C00C C009 C00N C00V 3.66(15) . . . . ?
Al01 C009 C00N C00V 134.57(11) . . . . ?
Al02 C009 C00N C00V -132.71(10) . . . . ?
C00Q C00C C00O C016 -1.9(2) . . . . ?
C009 C00C C00O C016 -177.37(14) . . . . ?
C00U C00G C00P C014 -2.8(2) . . . . ?
C00A C00G C00P C014 177.98(13) . . . . ?
C00U C00G C00P C00F 175.62(13) . . . . ?
C00A C00G C00P C00F -3.55(16) . . . . ?
C00S C00F C00P C014 4.1(3) . . . . ?
C00D C00F C00P C014 179.72(15) . . . . ?
C00S C00F C00P C00G -174.19(15) . . . . ?
C00D C00F C00P C00G 1.46(16) . . . . ?
C00O C00C C00Q C012 3.6(2) . . . . ?
C009 C00C C00Q C012 179.96(13) . . . . ?
C00O C00C C00Q C00V -173.32(12) . . . . ?
C009 C00C C00Q C00V 3.05(16) . . . . ?
C008 N006 C00R C01I -123.02(16) . . . . ?
C00I N006 C00R C01I 63.0(2) . . . . ?
C008 N006 C00R C01G 108.82(16) . . . . ?
C00I N006 C00R C01G -65.20(19) . . . . ?
C00D C00F C00S C018 -1.2(2) . . . . ?
C00P C00F C00S C018 173.97(15) . . . . ?
C00P C00G C00U C015 1.1(2) . . . . ?
C00A C00G C00U C015 -179.94(14) . . . . ?
C00Z C00N C00V C01F -0.5(2) . . . . ?
C009 C00N C00V C01F -179.06(13) . . . . ?
C00Z C00N C00V C00Q 176.49(12) . . . . ?
C009 C00N C00V C00Q -2.02(16) . . . . ?
C012 C00Q C00V C01F -0.5(3) . . . . ?
C00C C00Q C00V C01F 176.03(15) . . . . ?
C012 C00Q C00V C00N -177.14(15) . . . . ?
C00C C00Q C00V C00N -0.63(16) . . . . ?
C00V C00N C00Z C01C -0.4(2) . . . . ?
C009 C00N C00Z C01C 177.76(14) . . . . ?
C00C C00Q C012 C019 -2.6(2) . . . . ?
C00V C00Q C012 C019 173.54(15) . . . . ?
C00D C00K C013 C018 0.2(2) . . . . ?
C00G C00P C014 C01B 2.3(2) . . . . ?
C00F C00P C014 C01B -175.71(15) . . . . ?
C00G C00U C015 C01B 1.2(2) . . . . ?
C00C C00O C016 C019 -0.8(2) . . . . ?
C00F C00S C018 C013 0.0(2) . . . . ?
C00K C013 C018 C00S 0.5(2) . . . . ?
C00Q C012 C019 C016 -0.2(2) . . . . ?
C00O C016 C019 C012 1.9(2) . . . . ?
C00P C014 C01B C015 -0.1(2) . . . . ?
C00U C015 C01B C014 -1.7(2) . . . . ?
C00N C00Z C01C C01H 1.0(2) . . . . ?
C00N C00V C01F C01H 1.0(2) . . . . ?
C00Q C00V C01F C01H -175.28(15) . . . . ?
C00V C01F C01H C01C -0.5(2) . . . . ?
C00Z C01C C01H C01F -0.5(2) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_compound_11
_database_code_depnum_ccdc_archive 'CCDC 2328366'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 Ga N2'
_chemical_formula_sum            'C22 H27 Ga N2'
_chemical_formula_weight         389.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.0769(5)
_cell_length_b                   8.4982(2)
_cell_length_c                   19.2047(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.432(4)
_cell_angle_gamma                90
_cell_volume                     2024.73(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9319
_cell_measurement_theta_min      2.3040
_cell_measurement_theta_max      30.9470

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.365
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24277
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         31.097
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5348
_reflns_number_gt                4253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+0.7077P] 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         5348
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga01 Ga 0.91506(2) 0.36940(2) 0.74702(2) 0.01691(6) Uani 1 1 d . . . . .
N002 N 0.74729(11) 0.63221(14) 0.69805(7) 0.0163(3) Uani 1 1 d . . . . .
N003 N 0.80931(11) 0.62298(14) 0.81569(7) 0.0168(3) Uani 1 1 d . . . . .
C004 C 0.79852(13) 0.14580(17) 0.81114(9) 0.0184(3) Uani 1 1 d . . . . .
C005 C 0.73221(13) 0.15849(16) 0.68343(9) 0.0185(3) Uani 1 1 d . . . . .
C006 C 0.83459(13) 0.16113(17) 0.74513(9) 0.0185(3) Uani 1 1 d . . . . .
H006 H 0.881092 0.069930 0.741720 0.022 Uiso 1 1 calc R U . . .
C007 C 0.64288(13) 0.15857(17) 0.71012(9) 0.0185(3) Uani 1 1 d . . . . .
C008 C 0.81296(13) 0.54793(17) 0.75422(8) 0.0158(3) Uani 1 1 d . . . . .
C009 C 0.86345(14) 0.56882(19) 0.89158(8) 0.0197(3) Uani 1 1 d . . . . .
H009 H 0.903684 0.469984 0.889151 0.024 Uiso 1 1 calc R U . . .
C00A C 0.72270(13) 0.59275(18) 0.61940(8) 0.0178(3) Uani 1 1 d . . . . .
H00A H 0.754581 0.487159 0.616058 0.021 Uiso 1 1 calc R U . . .
C00B C 0.70418(14) 0.75991(18) 0.72403(9) 0.0205(3) Uani 1 1 d . . . . .
H00B H 0.656710 0.837067 0.695345 0.025 Uiso 1 1 calc R U . . .
C00C C 0.68455(13) 0.15018(17) 0.79003(9) 0.0189(3) Uani 1 1 d . . . . .
C00D C 0.85851(14) 0.12599(18) 0.88468(9) 0.0229(3) Uani 1 1 d . . . . .
H00D H 0.935019 0.123473 0.899414 0.027 Uiso 1 1 calc R U . . .
C00E C 0.71408(15) 0.15431(18) 0.60763(10) 0.0231(4) Uani 1 1 d . . . . .
H00E H 0.773206 0.155512 0.588927 0.028 Uiso 1 1 calc R U . . .
C00F C 0.74262(14) 0.75337(18) 0.79776(9) 0.0207(3) Uani 1 1 d . . . . .
H00F H 0.726980 0.824622 0.831152 0.025 Uiso 1 1 calc R U . . .
C00G C 0.63126(15) 0.13507(19) 0.84237(10) 0.0242(4) Uani 1 1 d . . . . .
H00G H 0.554807 0.138649 0.828240 0.029 Uiso 1 1 calc R U . . .
C00H C 0.77898(16) 0.5303(2) 0.92805(10) 0.0280(4) Uani 1 1 d . . . . .
H00C H 0.738726 0.625870 0.931210 0.042 Uiso 1 1 calc R U . . .
H00H H 0.814447 0.489317 0.977512 0.042 Uiso 1 1 calc R U . . .
H00I H 0.729270 0.450929 0.898943 0.042 Uiso 1 1 calc R U . . .
C00I C 0.53722(15) 0.15492(19) 0.66154(10) 0.0252(4) Uani 1 1 d . . . . .
H00J H 0.477420 0.156273 0.679568 0.030 Uiso 1 1 calc R U . . .
C00J C 0.80454(16) 0.10986(19) 0.93650(10) 0.0274(4) Uani 1 1 d . . . . .
H00K H 0.844820 0.095379 0.986749 0.033 Uiso 1 1 calc R U . . .
C00K C 0.77433(16) 0.7115(2) 0.58166(10) 0.0276(4) Uani 1 1 d . . . . .
H00L H 0.762192 0.679106 0.530703 0.041 Uiso 1 1 calc R U . . .
H00M H 0.851970 0.716682 0.607511 0.041 Uiso 1 1 calc R U . . .
H00N H 0.742136 0.815387 0.582415 0.041 Uiso 1 1 calc R U . . .
C00L C 0.69239(16) 0.1147(2) 0.91542(10) 0.0284(4) Uani 1 1 d . . . . .
H00O H 0.657242 0.103972 0.951545 0.034 Uiso 1 1 calc R U . . .
C00M C 0.94462(16) 0.6916(2) 0.93344(10) 0.0294(4) Uani 1 1 d . . . . .
H00P H 0.997255 0.711135 0.907717 0.044 Uiso 1 1 calc R U . . .
H00Q H 0.981982 0.652890 0.983056 0.044 Uiso 1 1 calc R U . . .
H00R H 0.906830 0.789648 0.936465 0.044 Uiso 1 1 calc R U . . .
C00N C 0.60155(14) 0.5810(2) 0.58353(10) 0.0281(4) Uani 1 1 d . . . . .
H00S H 0.585689 0.549254 0.532135 0.042 Uiso 1 1 calc R U . . .
H00T H 0.568475 0.683561 0.585772 0.042 Uiso 1 1 calc R U . . .
H00U H 0.572272 0.502597 0.609512 0.042 Uiso 1 1 calc R U . . .
C00O C 0.60954(16) 0.1484(2) 0.56002(10) 0.0277(4) Uani 1 1 d . . . . .
H00V H 0.597371 0.143738 0.508609 0.033 Uiso 1 1 calc R U . . .
C00P C 0.52154(16) 0.1493(2) 0.58672(11) 0.0299(4) Uani 1 1 d . . . . .
H00W H 0.450349 0.146037 0.553227 0.036 Uiso 1 1 calc R U . . .
H4 H 1.0092(18) 0.379(2) 0.8125(12) 0.041(6) Uiso 1 1 d . . . . .
H3 H 0.9387(18) 0.392(2) 0.6777(12) 0.038(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 C006 2.0535(15) . ?
Ga01 C008 2.0544(15) . ?
Ga01 H4 1.46(2) . ?
Ga01 H3 1.47(2) . ?
N002 C008 1.352(2) . ?
N002 C00B 1.3865(19) . ?
N002 C00A 1.4800(19) . ?
N003 C008 1.356(2) . ?
N003 C00F 1.385(2) . ?
N003 C009 1.478(2) . ?
C004 C00D 1.392(2) . ?
C004 C00C 1.416(2) . ?
C004 C006 1.491(2) . ?
C005 C00E 1.399(2) . ?
C005 C007 1.416(2) . ?
C005 C006 1.481(2) . ?
C006 H006 1.0000 . ?
C007 C00I 1.402(2) . ?
C007 C00C 1.459(2) . ?
C009 C00H 1.519(2) . ?
C009 C00M 1.524(2) . ?
C009 H009 1.0000 . ?
C00A C00N 1.518(2) . ?
C00A C00K 1.520(2) . ?
C00A H00A 1.0000 . ?
C00B C00F 1.346(2) . ?
C00B H00B 0.9500 . ?
C00C C00G 1.398(2) . ?
C00D C00J 1.397(2) . ?
C00D H00D 0.9500 . ?
C00E C00O 1.384(3) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00G C00L 1.388(3) . ?
C00G H00G 0.9500 . ?
C00H H00C 0.9800 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00I C00P 1.387(3) . ?
C00I H00J 0.9500 . ?
C00J C00L 1.393(3) . ?
C00J H00K 0.9500 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00L H00O 0.9500 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00N H00T 0.9800 . ?
C00N H00U 0.9800 . ?
C00O C00P 1.400(3) . ?
C00O H00V 0.9500 . ?
C00P H00W 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
C006 Ga01 C008 107.30(6) . . ?
C006 Ga01 H4 110.7(8) . . ?
C008 Ga01 H4 106.8(8) . . ?
C006 Ga01 H3 110.6(8) . . ?
C008 Ga01 H3 106.8(8) . . ?
H4 Ga01 H3 114.2(12) . . ?
C008 N002 C00B 110.82(13) . . ?
C008 N002 C00A 124.92(13) . . ?
C00B N002 C00A 124.25(13) . . ?
C008 N003 C00F 110.66(13) . . ?
C008 N003 C009 125.05(13) . . ?
C00F N003 C009 124.19(13) . . ?
C00D C004 C00C 119.88(15) . . ?
C00D C004 C006 130.14(16) . . ?
C00C C004 C006 109.97(15) . . ?
C00E C005 C007 119.25(16) . . ?
C00E C005 C006 130.22(15) . . ?
C007 C005 C006 110.53(14) . . ?
C005 C006 C004 103.29(13) . . ?
C005 C006 Ga01 110.83(10) . . ?
C004 C006 Ga01 111.00(10) . . ?
C005 C006 H006 110.5 . . ?
C004 C006 H006 110.5 . . ?
Ga01 C006 H006 110.5 . . ?
C00I C007 C005 120.76(16) . . ?
C00I C007 C00C 131.35(15) . . ?
C005 C007 C00C 107.71(14) . . ?
N002 C008 N003 104.90(13) . . ?
N002 C008 Ga01 126.85(11) . . ?
N003 C008 Ga01 127.49(11) . . ?
N003 C009 C00H 109.29(14) . . ?
N003 C009 C00M 110.10(13) . . ?
C00H C009 C00M 113.02(14) . . ?
N003 C009 H009 108.1 . . ?
C00H C009 H009 108.1 . . ?
C00M C009 H009 108.1 . . ?
N002 C00A C00N 109.69(13) . . ?
N002 C00A C00K 110.51(13) . . ?
C00N C00A C00K 112.62(15) . . ?
N002 C00A H00A 108.0 . . ?
C00N C00A H00A 108.0 . . ?
C00K C00A H00A 108.0 . . ?
C00F C00B N002 106.69(14) . . ?
C00F C00B H00B 126.7 . . ?
N002 C00B H00B 126.7 . . ?
C00G C00C C004 120.70(16) . . ?
C00G C00C C007 130.94(16) . . ?
C004 C00C C007 108.16(14) . . ?
C004 C00D C00J 119.01(17) . . ?
C004 C00D H00D 120.5 . . ?
C00J C00D H00D 120.5 . . ?
C00O C00E C005 119.67(16) . . ?
C00O C00E H00E 120.2 . . ?
C005 C00E H00E 120.2 . . ?
C00B C00F N003 106.92(14) . . ?
C00B C00F H00F 126.5 . . ?
N003 C00F H00F 126.5 . . ?
C00L C00G C00C 118.63(17) . . ?
C00L C00G H00G 120.7 . . ?
C00C C00G H00G 120.7 . . ?
C009 C00H H00C 109.5 . . ?
C009 C00H H00H 109.5 . . ?
H00C C00H H00H 109.5 . . ?
C009 C00H H00I 109.5 . . ?
H00C C00H H00I 109.5 . . ?
H00H C00H H00I 109.5 . . ?
C00P C00I C007 118.81(17) . . ?
C00P C00I H00J 120.6 . . ?
C007 C00I H00J 120.6 . . ?
C00L C00J C00D 120.84(17) . . ?
C00L C00J H00K 119.6 . . ?
C00D C00J H00K 119.6 . . ?
C00A C00K H00L 109.5 . . ?
C00A C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00A C00K H00N 109.5 . . ?
H00L C00K H00N 109.5 . . ?
H00M C00K H00N 109.5 . . ?
C00G C00L C00J 120.94(16) . . ?
C00G C00L H00O 119.5 . . ?
C00J C00L H00O 119.5 . . ?
C009 C00M H00P 109.5 . . ?
C009 C00M H00Q 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
C009 C00M H00R 109.5 . . ?
H00P C00M H00R 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
C00A C00N H00S 109.5 . . ?
C00A C00N H00T 109.5 . . ?
H00S C00N H00T 109.5 . . ?
C00A C00N H00U 109.5 . . ?
H00S C00N H00U 109.5 . . ?
H00T C00N H00U 109.5 . . ?
C00E C00O C00P 120.82(17) . . ?
C00E C00O H00V 119.6 . . ?
C00P C00O H00V 119.6 . . ?
C00I C00P C00O 120.68(17) . . ?
C00I C00P H00W 119.7 . . ?
C00O C00P H00W 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00E C005 C006 C004 -173.48(15) . . . . ?
C007 C005 C006 C004 5.71(16) . . . . ?
C00E C005 C006 Ga01 67.59(18) . . . . ?
C007 C005 C006 Ga01 -113.22(12) . . . . ?
C00D C004 C006 C005 173.05(15) . . . . ?
C00C C004 C006 C005 -5.52(16) . . . . ?
C00D C004 C006 Ga01 -68.13(18) . . . . ?
C00C C004 C006 Ga01 113.30(12) . . . . ?
C00E C005 C007 C00I -0.2(2) . . . . ?
C006 C005 C007 C00I -179.45(13) . . . . ?
C00E C005 C007 C00C 175.40(13) . . . . ?
C006 C005 C007 C00C -3.89(17) . . . . ?
C00B N002 C008 N003 0.83(17) . . . . ?
C00A N002 C008 N003 -178.11(13) . . . . ?
C00B N002 C008 Ga01 -169.75(11) . . . . ?
C00A N002 C008 Ga01 11.3(2) . . . . ?
C00F N003 C008 N002 -0.47(17) . . . . ?
C009 N003 C008 N002 176.12(14) . . . . ?
C00F N003 C008 Ga01 170.03(11) . . . . ?
C009 N003 C008 Ga01 -13.4(2) . . . . ?
C008 N003 C009 C00H -116.22(17) . . . . ?
C00F N003 C009 C00H 59.92(19) . . . . ?
C008 N003 C009 C00M 119.08(17) . . . . ?
C00F N003 C009 C00M -64.8(2) . . . . ?
C008 N002 C00A C00N 125.00(16) . . . . ?
C00B N002 C00A C00N -53.8(2) . . . . ?
C008 N002 C00A C00K -110.26(17) . . . . ?
C00B N002 C00A C00K 70.9(2) . . . . ?
C008 N002 C00B C00F -0.90(18) . . . . ?
C00A N002 C00B C00F 178.06(14) . . . . ?
C00D C004 C00C C00G 0.1(2) . . . . ?
C006 C004 C00C C00G 178.85(13) . . . . ?
C00D C004 C00C C007 -175.31(13) . . . . ?
C006 C004 C00C C007 3.43(16) . . . . ?
C00I C007 C00C C00G 0.4(3) . . . . ?
C005 C007 C00C C00G -174.53(15) . . . . ?
C00I C007 C00C C004 175.17(16) . . . . ?
C005 C007 C00C C004 0.26(16) . . . . ?
C00C C004 C00D C00J 0.3(2) . . . . ?
C006 C004 C00D C00J -178.10(15) . . . . ?
C007 C005 C00E C00O -0.8(2) . . . . ?
C006 C005 C00E C00O 178.36(15) . . . . ?
N002 C00B C00F N003 0.57(18) . . . . ?
C008 N003 C00F C00B -0.07(19) . . . . ?
C009 N003 C00F C00B -176.69(15) . . . . ?
C004 C00C C00G C00L -0.4(2) . . . . ?
C007 C00C C00G C00L 173.86(16) . . . . ?
C005 C007 C00I C00P 0.8(2) . . . . ?
C00C C007 C00I C00P -173.59(16) . . . . ?
C004 C00D C00J C00L -0.5(2) . . . . ?
C00C C00G C00L C00J 0.2(2) . . . . ?
C00D C00J C00L C00G 0.3(3) . . . . ?
C005 C00E C00O C00P 1.1(2) . . . . ?
C007 C00I C00P C00O -0.5(2) . . . . ?
C00E C00O C00P C00I -0.5(3) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_compound_20
_database_code_depnum_ccdc_archive 'CCDC 2328369'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H44 Al2 N4'
_chemical_formula_sum            'C31 H44 Al2 N4'
_chemical_formula_weight         526.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.1995(5)
_cell_length_b                   10.24520(10)
_cell_length_c                   17.0700(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.130(3)
_cell_angle_gamma                90
_cell_volume                     3064.32(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6233
_cell_measurement_theta_min      4.9860
_cell_measurement_theta_max      73.0900

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.037
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'PhotonJet R (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            16241
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.001
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_full        67.079
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             5253
_reflns_number_gt                4044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1140P)²] 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         5253
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.28058(4) 0.34261(6) 0.42753(4) 0.0274(2) Uani 1 1 d . . . . .
Al02 Al 0.22541(4) 0.59279(6) 0.30428(4) 0.0266(2) Uani 1 1 d . . . . .
N003 N 0.21711(12) 0.89466(17) 0.29355(14) 0.0294(5) Uani 1 1 d . . . . .
N004 N 0.37833(12) 0.26632(19) 0.61550(13) 0.0320(5) Uani 1 1 d . . . . .
N005 N 0.26236(12) 0.21007(19) 0.58189(13) 0.0328(5) Uani 1 1 d . . . . .
N006 N 0.10658(12) 0.81303(18) 0.26565(13) 0.0286(5) Uani 1 1 d . . . . .
C007 C 0.32486(15) 0.6145(2) 0.48427(14) 0.0278(6) Uani 1 1 d . . . . .
C008 C 0.25934(14) 0.5345(2) 0.42693(14) 0.0261(5) Uani 1 1 d . . . . .
C009 C 0.20022(15) 0.5627(2) 0.45845(15) 0.0281(5) Uani 1 1 d . . . . .
C00A C 0.30773(14) 0.2702(2) 0.54994(16) 0.0301(6) Uani 1 1 d . . . . .
C00B C 0.12589(15) 0.5139(2) 0.43077(16) 0.0319(6) Uani 1 1 d . . . . .
H00B H 0.107453 0.452563 0.385080 0.038 Uiso 1 1 calc R U . . .
C00C C 0.18108(14) 0.7793(2) 0.29071(15) 0.0278(5) Uani 1 1 d . . . . .
C00D C 0.22705(16) 0.6525(2) 0.52834(16) 0.0317(6) Uani 1 1 d . . . . .
C00E C 0.30496(16) 0.6847(2) 0.54413(15) 0.0326(6) Uani 1 1 d . . . . .
C00F C 0.39816(15) 0.6282(2) 0.48641(16) 0.0331(6) Uani 1 1 d . . . . .
H00F H 0.412520 0.580015 0.447787 0.040 Uiso 1 1 calc R U . . .
C00G C 0.04332(15) 0.7221(2) 0.25480(17) 0.0317(6) Uani 1 1 d . . . . .
H00G H 0.066414 0.638051 0.283382 0.038 Uiso 1 1 calc R U . . .
C00H C 0.44902(15) 0.3176(2) 0.61291(16) 0.0345(6) Uani 1 1 d . . . . .
H00H H 0.437270 0.345176 0.552633 0.041 Uiso 1 1 calc R U . . .
C00I C 0.09662(15) 0.9452(2) 0.25233(17) 0.0340(6) Uani 1 1 d . . . . .
H00I H 0.049757 0.991546 0.233967 0.041 Uiso 1 1 calc R U . . .
C00J C 0.07907(17) 0.5550(3) 0.47007(18) 0.0399(6) Uani 1 1 d . . . . .
H00J H 0.028401 0.522642 0.450569 0.048 Uiso 1 1 calc R U . . .
C00K C 0.30030(15) 0.9110(2) 0.32320(17) 0.0321(6) Uani 1 1 d . . . . .
H00K H 0.323541 0.822860 0.326045 0.039 Uiso 1 1 calc R U . . .
C00L C 0.16566(15) 0.9962(2) 0.27022(17) 0.0341(6) Uani 1 1 d . . . . .
H00L H 0.177045 1.085812 0.267347 0.041 Uiso 1 1 calc R U . . .
C00M C 0.37593(16) 0.2043(3) 0.68643(17) 0.0377(6) Uani 1 1 d . . . . .
H00M H 0.417925 0.189700 0.739830 0.045 Uiso 1 1 calc R U . . .
C00N C -0.00363(16) 0.7765(2) 0.30052(19) 0.0386(6) Uani 1 1 d . . . . .
H00A H -0.032301 0.852960 0.269312 0.058 Uiso 1 1 calc R U . . .
H00C H 0.030420 0.802043 0.359065 0.058 Uiso 1 1 calc R U . . .
H00D H -0.039294 0.709632 0.302671 0.058 Uiso 1 1 calc R U . . .
C00O C 0.17947(16) 0.1864(2) 0.53507(18) 0.0371(6) Uani 1 1 d . . . . .
H00O H 0.161973 0.229691 0.477696 0.044 Uiso 1 1 calc R U . . .
C00P C 0.44978(16) 0.7128(3) 0.54554(17) 0.0396(7) Uani 1 1 d . . . . .
H00P H 0.499396 0.722834 0.546740 0.048 Uiso 1 1 calc R U . . .
C00Q C -0.00234(16) 0.6940(3) 0.16071(17) 0.0391(7) Uani 1 1 d . . . . .
H00E H -0.021014 0.776173 0.129858 0.059 Uiso 1 1 calc R U . . .
H00N H -0.045794 0.637940 0.153947 0.059 Uiso 1 1 calc R U . . .
H00Q H 0.030154 0.649603 0.137266 0.059 Uiso 1 1 calc R U . . .
C00R C 0.35808(18) 0.7696(2) 0.60364(17) 0.0415(7) Uani 1 1 d . . . . .
H00R H 0.345146 0.817023 0.643623 0.050 Uiso 1 1 calc R U . . .
C00S C 0.30366(17) 0.1688(2) 0.66586(18) 0.0392(7) Uani 1 1 d . . . . .
H00S H 0.284294 0.124231 0.701523 0.047 Uiso 1 1 calc R U . . .
C00T C 0.10603(18) 0.6438(3) 0.53811(19) 0.0437(7) Uani 1 1 d . . . . .
H00T H 0.073342 0.671381 0.564282 0.052 Uiso 1 1 calc R U . . .
C00U C 0.17954(19) 0.6921(3) 0.56786(17) 0.0402(7) Uani 1 1 d . . . . .
H00U H 0.197607 0.751544 0.614651 0.048 Uiso 1 1 calc R U . . .
C00V C 0.33276(16) 0.9688(3) 0.41251(18) 0.0409(7) Uani 1 1 d . . . . .
H00V H 0.388498 0.973125 0.434103 0.061 Uiso 1 1 calc R U . . .
H00W H 0.318572 0.913898 0.450671 0.061 Uiso 1 1 calc R U . . .
H00X H 0.312255 1.056929 0.410648 0.061 Uiso 1 1 calc R U . . .
C00W C 0.42967(18) 0.7826(3) 0.60279(17) 0.0441(8) Uani 1 1 d . . . . .
H00Y H 0.465680 0.840474 0.642228 0.053 Uiso 1 1 calc R U . . .
C00X C 0.47674(18) 0.4365(3) 0.67025(18) 0.0461(8) Uani 1 1 d . . . . .
H00Z H 0.522905 0.470789 0.666446 0.069 Uiso 1 1 calc R U . . .
H010 H 0.488291 0.411914 0.729765 0.069 Uiso 1 1 calc R U . . .
H011 H 0.436922 0.503687 0.651601 0.069 Uiso 1 1 calc R U . . .
C00Y C 0.13621(18) 0.2464(3) 0.5834(2) 0.0480(7) Uani 1 1 d . . . . .
H012 H 0.149924 0.338759 0.594533 0.072 Uiso 1 1 calc R U . . .
H013 H 0.149593 0.200485 0.637990 0.072 Uiso 1 1 calc R U . . .
H014 H 0.081212 0.238600 0.548763 0.072 Uiso 1 1 calc R U . . .
C00Z C 0.31821(17) 0.9942(3) 0.25950(19) 0.0448(7) Uani 1 1 d . . . . .
H015 H 0.293203 0.956453 0.201923 0.067 Uiso 1 1 calc R U . . .
H016 H 0.373518 0.996341 0.276529 0.067 Uiso 1 1 calc R U . . .
H017 H 0.299384 1.083210 0.259182 0.067 Uiso 1 1 calc R U . . .
C010 C 0.50840(17) 0.2101(3) 0.6366(2) 0.0488(8) Uani 1 1 d . . . . .
H01A H 0.487701 0.135415 0.598136 0.073 Uiso 1 1 calc R U . . .
H01B H 0.521743 0.182728 0.696019 0.073 Uiso 1 1 calc R U . . .
H01C H 0.554137 0.242539 0.630945 0.073 Uiso 1 1 calc R U . . .
C011 C 0.16521(19) 0.0405(3) 0.5208(2) 0.0515(8) Uani 1 1 d . . . . .
H01D H 0.110470 0.024785 0.488527 0.077 Uiso 1 1 calc R U . . .
H01E H 0.182804 -0.003955 0.576365 0.077 Uiso 1 1 calc R U . . .
H01F H 0.193146 0.006776 0.488195 0.077 Uiso 1 1 calc R U . . .
H3 H 0.2085(17) 0.268(3) 0.3720(19) 0.048(9) Uiso 1 1 d . . . . .
H1 H 0.3480(16) 0.321(3) 0.4069(18) 0.041(8) Uiso 1 1 d . . . . .
H4 H 0.1570(15) 0.514(2) 0.2456(17) 0.034(7) Uiso 1 1 d . . . . .
H2 H 0.2890(16) 0.604(2) 0.2757(18) 0.037(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C008 2.007(2) . ?
Al01 C00A 2.073(3) . ?
Al01 H3 1.52(3) . ?
Al01 H1 1.49(3) . ?
Al02 C008 2.012(2) . ?
Al02 C00C 2.066(2) . ?
Al02 H4 1.52(3) . ?
Al02 H2 1.49(3) . ?
N003 C00C 1.361(3) . ?
N003 C00L 1.376(3) . ?
N003 C00K 1.475(3) . ?
N004 C00A 1.360(3) . ?
N004 C00M 1.385(3) . ?
N004 C00H 1.473(3) . ?
N005 C00A 1.351(3) . ?
N005 C00S 1.390(3) . ?
N005 C00O 1.480(3) . ?
N006 C00C 1.360(3) . ?
N006 C00I 1.374(3) . ?
N006 C00G 1.481(3) . ?
C007 C00F 1.400(4) . ?
C007 C00E 1.424(4) . ?
C007 C008 1.486(3) . ?
C008 C009 1.470(4) . ?
C009 C00B 1.399(4) . ?
C009 C00D 1.426(3) . ?
C00B C00J 1.389(4) . ?
C00B H00B 0.9500 . ?
C00D C00U 1.398(4) . ?
C00D C00E 1.445(4) . ?
C00E C00R 1.407(4) . ?
C00F C00P 1.391(3) . ?
C00F H00F 0.9500 . ?
C00G C00Q 1.510(4) . ?
C00G C00N 1.519(4) . ?
C00G H00G 1.0000 . ?
C00H C010 1.516(4) . ?
C00H C00X 1.517(4) . ?
C00H H00H 1.0000 . ?
C00I C00L 1.339(4) . ?
C00I H00I 0.9500 . ?
C00J C00T 1.397(4) . ?
C00J H00J 0.9500 . ?
C00K C00V 1.512(4) . ?
C00K C00Z 1.527(4) . ?
C00K H00K 1.0000 . ?
C00L H00L 0.9500 . ?
C00M C00S 1.335(4) . ?
C00M H00M 0.9500 . ?
C00N H00A 0.9800 . ?
C00N H00C 0.9800 . ?
C00N H00D 0.9800 . ?
C00O C00Y 1.519(4) . ?
C00O C011 1.521(4) . ?
C00O H00O 1.0000 . ?
C00P C00W 1.387(4) . ?
C00P H00P 0.9500 . ?
C00Q H00E 0.9800 . ?
C00Q H00N 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00R C00W 1.387(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00U 1.381(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00W H00Y 0.9500 . ?
C00X H00Z 0.9800 . ?
C00X H010 0.9800 . ?
C00X H011 0.9800 . ?
C00Y H012 0.9800 . ?
C00Y H013 0.9800 . ?
C00Y H014 0.9800 . ?
C00Z H015 0.9800 . ?
C00Z H016 0.9800 . ?
C00Z H017 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 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
C008 Al01 C00A 108.81(10) . . ?
C008 Al01 H3 110.9(10) . . ?
C00A Al01 H3 103.8(11) . . ?
C008 Al01 H1 109.8(10) . . ?
C00A Al01 H1 107.5(11) . . ?
H3 Al01 H1 115.7(16) . . ?
C008 Al02 C00C 109.55(10) . . ?
C008 Al02 H4 110.6(10) . . ?
C00C Al02 H4 102.4(10) . . ?
C008 Al02 H2 113.7(11) . . ?
C00C Al02 H2 104.5(9) . . ?
H4 Al02 H2 115.2(15) . . ?
C00C N003 C00L 110.6(2) . . ?
C00C N003 C00K 125.08(19) . . ?
C00L N003 C00K 124.2(2) . . ?
C00A N004 C00M 110.8(2) . . ?
C00A N004 C00H 125.8(2) . . ?
C00M N004 C00H 123.4(2) . . ?
C00A N005 C00S 111.4(2) . . ?
C00A N005 C00O 125.8(2) . . ?
C00S N005 C00O 122.7(2) . . ?
C00C N006 C00I 111.1(2) . . ?
C00C N006 C00G 125.67(19) . . ?
C00I N006 C00G 123.2(2) . . ?
C00F C007 C00E 119.5(2) . . ?
C00F C007 C008 130.1(2) . . ?
C00E C007 C008 110.4(2) . . ?
C009 C008 C007 102.9(2) . . ?
C009 C008 Al01 112.10(16) . . ?
C007 C008 Al01 114.96(16) . . ?
C009 C008 Al02 110.64(16) . . ?
C007 C008 Al02 110.39(16) . . ?
Al01 C008 Al02 105.95(11) . . ?
C00B C009 C00D 118.9(2) . . ?
C00B C009 C008 129.8(2) . . ?
C00D C009 C008 111.4(2) . . ?
N005 C00A N004 104.2(2) . . ?
N005 C00A Al01 129.21(18) . . ?
N004 C00A Al01 126.52(19) . . ?
C00J C00B C009 120.0(3) . . ?
C00J C00B H00B 120.0 . . ?
C009 C00B H00B 120.0 . . ?
N006 C00C N003 104.14(19) . . ?
N006 C00C Al02 127.07(17) . . ?
N003 C00C Al02 128.28(19) . . ?
C00U C00D C009 120.5(3) . . ?
C00U C00D C00E 132.3(2) . . ?
C009 C00D C00E 107.2(2) . . ?
C00R C00E C007 120.1(3) . . ?
C00R C00E C00D 131.7(3) . . ?
C007 C00E C00D 108.2(2) . . ?
C00P C00F C007 119.4(3) . . ?
C00P C00F H00F 120.3 . . ?
C007 C00F H00F 120.3 . . ?
N006 C00G C00Q 110.1(2) . . ?
N006 C00G C00N 109.5(2) . . ?
C00Q C00G C00N 114.1(2) . . ?
N006 C00G H00G 107.7 . . ?
C00Q C00G H00G 107.7 . . ?
C00N C00G H00G 107.7 . . ?
N004 C00H C010 109.6(2) . . ?
N004 C00H C00X 110.6(2) . . ?
C010 C00H C00X 112.6(2) . . ?
N004 C00H H00H 108.0 . . ?
C010 C00H H00H 108.0 . . ?
C00X C00H H00H 108.0 . . ?
C00L C00I N006 106.8(2) . . ?
C00L C00I H00I 126.6 . . ?
N006 C00I H00I 126.6 . . ?
C00B C00J C00T 120.4(3) . . ?
C00B C00J H00J 119.8 . . ?
C00T C00J H00J 119.8 . . ?
N003 C00K C00V 109.4(2) . . ?
N003 C00K C00Z 110.3(2) . . ?
C00V C00K C00Z 112.3(2) . . ?
N003 C00K H00K 108.2 . . ?
C00V C00K H00K 108.2 . . ?
C00Z C00K H00K 108.2 . . ?
C00I C00L N003 107.3(2) . . ?
C00I C00L H00L 126.3 . . ?
N003 C00L H00L 126.3 . . ?
C00S C00M N004 107.3(2) . . ?
C00S C00M H00M 126.3 . . ?
N004 C00M H00M 126.3 . . ?
C00G C00N H00A 109.5 . . ?
C00G C00N H00C 109.5 . . ?
H00A C00N H00C 109.5 . . ?
C00G C00N H00D 109.5 . . ?
H00A C00N H00D 109.5 . . ?
H00C C00N H00D 109.5 . . ?
N005 C00O C00Y 110.3(2) . . ?
N005 C00O C011 109.3(2) . . ?
C00Y C00O C011 112.5(3) . . ?
N005 C00O H00O 108.2 . . ?
C00Y C00O H00O 108.2 . . ?
C011 C00O H00O 108.2 . . ?
C00W C00P C00F 120.8(3) . . ?
C00W C00P H00P 119.6 . . ?
C00F C00P H00P 119.6 . . ?
C00G C00Q H00E 109.5 . . ?
C00G C00Q H00N 109.5 . . ?
H00E C00Q H00N 109.5 . . ?
C00G C00Q H00Q 109.5 . . ?
H00E C00Q H00Q 109.5 . . ?
H00N C00Q H00Q 109.5 . . ?
C00W C00R C00E 118.7(3) . . ?
C00W C00R H00R 120.6 . . ?
C00E C00R H00R 120.6 . . ?
C00M C00S N005 106.4(2) . . ?
C00M C00S H00S 126.8 . . ?
N005 C00S H00S 126.8 . . ?
C00U C00T C00J 121.0(3) . . ?
C00U C00T H00T 119.5 . . ?
C00J C00T H00T 119.5 . . ?
C00T C00U C00D 119.3(3) . . ?
C00T C00U H00U 120.4 . . ?
C00D C00U H00U 120.4 . . ?
C00K C00V H00V 109.5 . . ?
C00K C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00K C00V H00X 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
C00R C00W C00P 121.3(2) . . ?
C00R C00W H00Y 119.3 . . ?
C00P C00W H00Y 119.3 . . ?
C00H C00X H00Z 109.5 . . ?
C00H C00X H010 109.5 . . ?
H00Z C00X H010 109.5 . . ?
C00H C00X H011 109.5 . . ?
H00Z C00X H011 109.5 . . ?
H010 C00X H011 109.5 . . ?
C00O C00Y H012 109.5 . . ?
C00O C00Y H013 109.5 . . ?
H012 C00Y H013 109.5 . . ?
C00O C00Y H014 109.5 . . ?
H012 C00Y H014 109.5 . . ?
H013 C00Y H014 109.5 . . ?
C00K C00Z H015 109.5 . . ?
C00K C00Z H016 109.5 . . ?
H015 C00Z H016 109.5 . . ?
C00K C00Z H017 109.5 . . ?
H015 C00Z H017 109.5 . . ?
H016 C00Z H017 109.5 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00O C011 H01D 109.5 . . ?
C00O C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00O C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2328365'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 Al N2'
_chemical_formula_sum            'C22 H27 Al N2'
_chemical_formula_weight         346.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.0917(2)
_cell_length_b                   8.51850(10)
_cell_length_c                   19.1232(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.315(2)
_cell_angle_gamma                90
_cell_volume                     2024.62(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21804
_cell_measurement_theta_min      3.5990
_cell_measurement_theta_max      77.1720

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.901
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            39939
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.556
_diffrn_reflns_theta_max         77.557
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4270
_reflns_number_gt                3796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²+0.4099P] 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         4270
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.08747(3) 0.63149(4) 0.25374(2) 0.02025(14) Uani 1 1 d . . . . .
N002 N 0.25274(9) 0.36670(12) 0.30190(6) 0.0198(2) Uani 1 1 d . . . . .
N003 N 0.19042(9) 0.37692(12) 0.18397(6) 0.0204(2) Uani 1 1 d . . . . .
C004 C 0.18724(9) 0.45180(14) 0.24589(6) 0.0191(2) Uani 1 1 d . . . . .
C005 C 0.35690(10) 0.84169(14) 0.29005(7) 0.0224(3) Uani 1 1 d . . . . .
C006 C 0.20113(10) 0.85542(14) 0.18947(7) 0.0214(3) Uani 1 1 d . . . . .
C007 C 0.29479(10) 0.23941(15) 0.27549(7) 0.0239(3) Uani 1 1 d . . . . .
H007 H 0.342026 0.162041 0.304027 0.029 Uiso 1 1 calc R U . . .
C008 C 0.16556(10) 0.83848(14) 0.25544(7) 0.0217(3) Uani 1 1 d . . . . .
H008 H 0.118717 0.928700 0.259246 0.026 Uiso 1 1 calc R U . . .
C009 C 0.26805(10) 0.84135(14) 0.31727(7) 0.0215(3) Uani 1 1 d . . . . .
C00A C 0.31477(10) 0.85074(14) 0.20995(7) 0.0224(3) Uani 1 1 d . . . . .
C00B C 0.25571(10) 0.24625(15) 0.20119(7) 0.0235(3) Uani 1 1 d . . . . .
H00B H 0.270395 0.174871 0.167391 0.028 Uiso 1 1 calc R U . . .
C00C C 0.13652(10) 0.43195(15) 0.10785(7) 0.0233(3) Uani 1 1 d . . . . .
H00C H 0.095288 0.529389 0.110483 0.028 Uiso 1 1 calc R U . . .
C00D C 0.27804(10) 0.40563(15) 0.38083(6) 0.0204(3) Uani 1 1 d . . . . .
H00D H 0.245372 0.510190 0.384493 0.025 Uiso 1 1 calc R U . . .
C00E C 0.28646(12) 0.84486(15) 0.39341(8) 0.0260(3) Uani 1 1 d . . . . .
H00E H 0.227678 0.843448 0.412512 0.031 Uiso 1 1 calc R U . . .
C00F C 0.36753(12) 0.86641(15) 0.15713(8) 0.0275(3) Uani 1 1 d . . . . .
H00F H 0.443830 0.862629 0.171111 0.033 Uiso 1 1 calc R U . . .
C00G C 0.14091(11) 0.87503(15) 0.11540(8) 0.0260(3) Uani 1 1 d . . . . .
H00G H 0.064529 0.876874 0.100768 0.031 Uiso 1 1 calc R U . . .
C00H C 0.46219(11) 0.84481(16) 0.33822(8) 0.0285(3) Uani 1 1 d . . . . .
H00H H 0.521579 0.843306 0.319726 0.034 Uiso 1 1 calc R U . . .
C00I C 0.19439(13) 0.89185(16) 0.06333(8) 0.0301(3) Uani 1 1 d . . . . .
H00I H 0.153906 0.906456 0.012983 0.036 Uiso 1 1 calc R U . . .
C00J C 0.39889(11) 0.41985(19) 0.41575(8) 0.0300(3) Uani 1 1 d . . . . .
H00A H 0.415361 0.448997 0.467700 0.045 Uiso 1 1 calc R U . . .
H00J H 0.426501 0.500738 0.389974 0.045 Uiso 1 1 calc R U . . .
H00K H 0.432915 0.319004 0.412147 0.045 Uiso 1 1 calc R U . . .
C00K C 0.22124(12) 0.47355(17) 0.07196(8) 0.0309(3) Uani 1 1 d . . . . .
H00L H 0.185981 0.512432 0.021938 0.046 Uiso 1 1 calc R U . . .
H00M H 0.263677 0.379960 0.069817 0.046 Uiso 1 1 calc R U . . .
H00N H 0.268731 0.555127 0.100970 0.046 Uiso 1 1 calc R U . . .
C00L C 0.30671(13) 0.88755(17) 0.08399(8) 0.0313(3) Uani 1 1 d . . . . .
H00O H 0.341644 0.899220 0.047633 0.038 Uiso 1 1 calc R U . . .
C00M C 0.22873(12) 0.28585(17) 0.41950(7) 0.0300(3) Uani 1 1 d . . . . .
H00P H 0.241558 0.318075 0.470745 0.045 Uiso 1 1 calc R U . . .
H00Q H 0.261694 0.182964 0.418423 0.045 Uiso 1 1 calc R U . . .
H00R H 0.151105 0.279188 0.394301 0.045 Uiso 1 1 calc R U . . .
C00N C 0.47869(12) 0.85012(17) 0.41338(8) 0.0325(3) Uani 1 1 d . . . . .
H00S H 0.549945 0.853588 0.446625 0.039 Uiso 1 1 calc R U . . .
C00O C 0.05712(12) 0.30864(18) 0.06500(7) 0.0322(3) Uani 1 1 d . . . . .
H00T H 0.019915 0.347904 0.015336 0.048 Uiso 1 1 calc R U . . .
H00U H 0.004353 0.286602 0.090444 0.048 Uiso 1 1 calc R U . . .
H00V H 0.096001 0.212069 0.061650 0.048 Uiso 1 1 calc R U . . .
C00P C 0.39130(13) 0.85042(16) 0.44077(8) 0.0306(3) Uani 1 1 d . . . . .
H00W H 0.403948 0.854484 0.492450 0.037 Uiso 1 1 calc R U . . .
H1 H 0.0677(17) 0.611(2) 0.3276(12) 0.048(6) Uiso 1 1 d . . . . .
H2 H -0.0079(18) 0.617(2) 0.1878(12) 0.050(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C008 2.0333(13) . ?
Al01 C004 2.0481(13) . ?
Al01 H1 1.52(2) . ?
Al01 H2 1.47(2) . ?
N002 C004 1.3531(15) . ?
N002 C007 1.3815(16) . ?
N002 C00D 1.4777(15) . ?
N003 C004 1.3572(16) . ?
N003 C00B 1.3788(16) . ?
N003 C00C 1.4801(15) . ?
C005 C00H 1.3969(19) . ?
C005 C009 1.4160(18) . ?
C005 C00A 1.4579(19) . ?
C006 C00G 1.3979(18) . ?
C006 C00A 1.4150(18) . ?
C006 C008 1.4827(18) . ?
C007 C00B 1.3517(18) . ?
C007 H007 0.9500 . ?
C008 C009 1.4839(18) . ?
C008 H008 1.0000 . ?
C009 C00E 1.3994(19) . ?
C00A C00F 1.3977(19) . ?
C00B H00B 0.9500 . ?
C00C C00K 1.5182(19) . ?
C00C C00O 1.5232(18) . ?
C00C H00C 1.0000 . ?
C00D C00J 1.5166(17) . ?
C00D C00M 1.5181(18) . ?
C00D H00D 1.0000 . ?
C00E C00P 1.387(2) . ?
C00E H00E 0.9500 . ?
C00F C00L 1.387(2) . ?
C00F H00F 0.9500 . ?
C00G C00I 1.393(2) . ?
C00G H00G 0.9500 . ?
C00H C00N 1.385(2) . ?
C00H H00H 0.9500 . ?
C00I C00L 1.398(2) . ?
C00I H00I 0.9500 . ?
C00J H00A 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00L H00O 0.9500 . ?
C00M H00P 0.9800 . ?
C00M H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00N C00P 1.400(2) . ?
C00N H00S 0.9500 . ?
C00O H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00O H00V 0.9800 . ?
C00P H00W 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
C008 Al01 C004 108.68(5) . . ?
C008 Al01 H1 108.5(8) . . ?
C004 Al01 H1 106.2(8) . . ?
C008 Al01 H2 112.0(8) . . ?
C004 Al01 H2 105.1(8) . . ?
H1 Al01 H2 115.9(12) . . ?
C004 N002 C007 110.94(10) . . ?
C004 N002 C00D 124.83(10) . . ?
C007 N002 C00D 124.22(10) . . ?
C004 N003 C00B 110.96(10) . . ?
C004 N003 C00C 124.98(10) . . ?
C00B N003 C00C 123.97(11) . . ?
N002 C004 N003 104.67(10) . . ?
N002 C004 Al01 127.05(9) . . ?
N003 C004 Al01 127.61(9) . . ?
C00H C005 C009 120.80(13) . . ?
C00H C005 C00A 131.38(13) . . ?
C009 C005 C00A 107.65(11) . . ?
C00G C006 C00A 119.53(12) . . ?
C00G C006 C008 130.23(12) . . ?
C00A C006 C008 110.24(11) . . ?
C00B C007 N002 106.73(11) . . ?
C00B C007 H007 126.6 . . ?
N002 C007 H007 126.6 . . ?
C006 C008 C009 103.25(10) . . ?
C006 C008 Al01 111.19(8) . . ?
C009 C008 Al01 110.56(8) . . ?
C006 C008 H008 110.5 . . ?
C009 C008 H008 110.5 . . ?
Al01 C008 H008 110.5 . . ?
C00E C009 C005 119.32(12) . . ?
C00E C009 C008 130.27(12) . . ?
C005 C009 C008 110.41(11) . . ?
C00F C00A C006 120.84(12) . . ?
C00F C00A C005 130.89(13) . . ?
C006 C00A C005 108.06(11) . . ?
C007 C00B N003 106.70(11) . . ?
C007 C00B H00B 126.7 . . ?
N003 C00B H00B 126.7 . . ?
N003 C00C C00K 109.16(11) . . ?
N003 C00C C00O 110.15(10) . . ?
C00K C00C C00O 112.94(12) . . ?
N003 C00C H00C 108.2 . . ?
C00K C00C H00C 108.2 . . ?
C00O C00C H00C 108.2 . . ?
N002 C00D C00J 109.61(10) . . ?
N002 C00D C00M 110.71(10) . . ?
C00J C00D C00M 112.56(11) . . ?
N002 C00D H00D 107.9 . . ?
C00J C00D H00D 107.9 . . ?
C00M C00D H00D 107.9 . . ?
C00P C00E C009 119.44(13) . . ?
C00P C00E H00E 120.3 . . ?
C009 C00E H00E 120.3 . . ?
C00L C00F C00A 118.93(13) . . ?
C00L C00F H00F 120.5 . . ?
C00A C00F H00F 120.5 . . ?
C00I C00G C006 119.11(13) . . ?
C00I C00G H00G 120.4 . . ?
C006 C00G H00G 120.4 . . ?
C00N C00H C005 118.99(14) . . ?
C00N C00H H00H 120.5 . . ?
C005 C00H H00H 120.5 . . ?
C00G C00I C00L 121.03(13) . . ?
C00G C00I H00I 119.5 . . ?
C00L C00I H00I 119.5 . . ?
C00D C00J H00A 109.5 . . ?
C00D C00J H00J 109.5 . . ?
H00A C00J H00J 109.5 . . ?
C00D C00J H00K 109.5 . . ?
H00A C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C00C C00K H00L 109.5 . . ?
C00C C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00C C00K H00N 109.5 . . ?
H00L C00K H00N 109.5 . . ?
H00M C00K H00N 109.5 . . ?
C00F C00L C00I 120.54(13) . . ?
C00F C00L H00O 119.7 . . ?
C00I C00L H00O 119.7 . . ?
C00D C00M H00P 109.5 . . ?
C00D C00M H00Q 109.5 . . ?
H00P C00M H00Q 109.5 . . ?
C00D C00M H00R 109.5 . . ?
H00P C00M H00R 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
C00H C00N C00P 120.59(13) . . ?
C00H C00N H00S 119.7 . . ?
C00P C00N H00S 119.7 . . ?
C00C C00O H00T 109.5 . . ?
C00C C00O H00U 109.5 . . ?
H00T C00O H00U 109.5 . . ?
C00C C00O H00V 109.5 . . ?
H00T C00O H00V 109.5 . . ?
H00U C00O H00V 109.5 . . ?
C00E C00P C00N 120.85(13) . . ?
C00E C00P H00W 119.6 . . ?
C00N C00P H00W 119.6 . . ?

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
C007 N002 C004 N003 -0.94(14) . . . . ?
C00D N002 C004 N003 177.93(11) . . . . ?
C007 N002 C004 Al01 170.24(9) . . . . ?
C00D N002 C004 Al01 -10.89(17) . . . . ?
C00B N003 C004 N002 0.76(14) . . . . ?
C00C N003 C004 N002 -175.92(11) . . . . ?
C00B N003 C004 Al01 -170.35(9) . . . . ?
C00C N003 C004 Al01 12.96(17) . . . . ?
C004 N002 C007 C00B 0.78(15) . . . . ?
C00D N002 C007 C00B -178.10(11) . . . . ?
C00G C006 C008 C009 -173.43(12) . . . . ?
C00A C006 C008 C009 6.09(13) . . . . ?
C00G C006 C008 Al01 68.00(15) . . . . ?
C00A C006 C008 Al01 -112.49(10) . . . . ?
C00H C005 C009 C00E 0.27(18) . . . . ?
C00A C005 C009 C00E -175.39(11) . . . . ?
C00H C005 C009 C008 179.77(11) . . . . ?
C00A C005 C009 C008 4.11(13) . . . . ?
C006 C008 C009 C00E 173.24(12) . . . . ?
Al01 C008 C009 C00E -67.75(15) . . . . ?
C006 C008 C009 C005 -6.19(13) . . . . ?
Al01 C008 C009 C005 112.83(10) . . . . ?
C00G C006 C00A C00F 0.38(18) . . . . ?
C008 C006 C00A C00F -179.19(11) . . . . ?
C00G C006 C00A C005 175.68(11) . . . . ?
C008 C006 C00A C005 -3.89(13) . . . . ?
C00H C005 C00A C00F -0.5(2) . . . . ?
C009 C005 C00A C00F 174.53(13) . . . . ?
C00H C005 C00A C006 -175.16(13) . . . . ?
C009 C005 C00A C006 -0.13(13) . . . . ?
N002 C007 C00B N003 -0.27(14) . . . . ?
C004 N003 C00B C007 -0.31(15) . . . . ?
C00C N003 C00B C007 176.42(12) . . . . ?
C004 N003 C00C C00K 114.71(13) . . . . ?
C00B N003 C00C C00K -61.56(16) . . . . ?
C004 N003 C00C C00O -120.75(14) . . . . ?
C00B N003 C00C C00O 62.99(16) . . . . ?
C004 N002 C00D C00J -123.61(13) . . . . ?
C007 N002 C00D C00J 55.12(16) . . . . ?
C004 N002 C00D C00M 111.63(14) . . . . ?
C007 N002 C00D C00M -69.64(15) . . . . ?
C005 C009 C00E C00P 0.74(18) . . . . ?
C008 C009 C00E C00P -178.65(13) . . . . ?
C006 C00A C00F C00L 0.34(19) . . . . ?
C005 C00A C00F C00L -173.75(13) . . . . ?
C00A C006 C00G C00I -0.91(18) . . . . ?
C008 C006 C00G C00I 178.57(12) . . . . ?
C009 C005 C00H C00N -1.02(19) . . . . ?
C00A C005 C00H C00N 173.46(13) . . . . ?
C006 C00G C00I C00L 0.7(2) . . . . ?
C00A C00F C00L C00I -0.5(2) . . . . ?
C00G C00I C00L C00F 0.0(2) . . . . ?
C005 C00H C00N C00P 0.8(2) . . . . ?
C009 C00E C00P C00N -1.0(2) . . . . ?
C00H C00N C00P C00E 0.2(2) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2328363'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 Al N2'
_chemical_formula_sum            'C20 H23 Al N2'
_chemical_formula_weight         318.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'

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

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

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

_cell_length_a                   8.4966(2)
_cell_length_b                   13.6726(3)
_cell_length_c                   15.2417(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1770.64(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    5851
_cell_measurement_theta_min      4.3800
_cell_measurement_theta_max      76.6960

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.989
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            10475
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.344
_diffrn_reflns_theta_max         77.485
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             3464
_reflns_number_gt                3263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_max     0.842
_reflns_Friedel_fraction_full    0.895

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.4172P] 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_abs_structure_details 
;
 Flack x determined using 1247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration unknown
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.29518(9) 0.55374(5) 0.19502(4) 0.02676(18) Uani 1 1 d . . . . .
N002 N 0.4148(2) 0.51099(14) 0.37988(12) 0.0207(4) Uani 1 1 d . . . . .
N003 N 0.6068(2) 0.51086(14) 0.28948(12) 0.0212(4) Uani 1 1 d . . . . .
C004 C 0.4501(3) 0.52480(16) 0.29427(14) 0.0213(4) Uani 1 1 d . . . . .
C005 C 0.6701(3) 0.48853(16) 0.37107(14) 0.0218(5) Uani 1 1 d . . . . .
C006 C 0.5476(3) 0.48831(16) 0.42837(14) 0.0213(4) Uani 1 1 d . . . . .
C007 C 0.5329(3) 0.76655(18) 0.23810(17) 0.0296(5) Uani 1 1 d . . . . .
C008 C 0.2588(3) 0.52164(19) 0.41862(15) 0.0273(5) Uani 1 1 d . . . . .
H00A H 0.234808 0.463879 0.454250 0.041 Uiso 1 1 calc R U . . .
H00B H 0.180320 0.528083 0.371881 0.041 Uiso 1 1 calc R U . . .
H00C H 0.256581 0.580129 0.455769 0.041 Uiso 1 1 calc R U . . .
C009 C 0.2961(3) 0.70337(18) 0.18121(14) 0.0283(5) Uani 1 1 d . . . . .
H009 H 0.219015 0.727991 0.136854 0.034 Uiso 1 1 calc R U . . .
C00A C 0.7012(3) 0.51939(17) 0.20992(14) 0.0259(5) Uani 1 1 d . . . . .
H00D H 0.770002 0.462181 0.204590 0.039 Uiso 1 1 calc R U . . .
H00E H 0.765400 0.578822 0.212948 0.039 Uiso 1 1 calc R U . . .
H00F H 0.631520 0.522879 0.158763 0.039 Uiso 1 1 calc R U . . .
C00B C 0.4612(3) 0.73005(18) 0.16158(16) 0.0293(5) Uani 1 1 d . . . . .
C00C C 0.2691(3) 0.74194(17) 0.27075(15) 0.0288(5) Uani 1 1 d . . . . .
C00D C 0.5411(3) 0.46608(19) 0.52391(14) 0.0280(5) Uani 1 1 d . . . . .
H00G H 0.648127 0.455958 0.546167 0.042 Uiso 1 1 calc R U . . .
H00H H 0.478801 0.406712 0.533400 0.042 Uiso 1 1 calc R U . . .
H00I H 0.492279 0.520933 0.555067 0.042 Uiso 1 1 calc R U . . .
C00E C 0.4137(3) 0.77402(17) 0.30663(17) 0.0302(5) Uani 1 1 d . . . . .
C00F C 0.1312(3) 0.7464(2) 0.32044(17) 0.0334(6) Uani 1 1 d . . . . .
H00J H 0.033528 0.725985 0.296271 0.040 Uiso 1 1 calc R U . . .
C00G C 0.6936(4) 0.79147(18) 0.23811(19) 0.0365(6) Uani 1 1 d . . . . .
H00K H 0.742815 0.815050 0.289917 0.044 Uiso 1 1 calc R U . . .
C00H C 0.7781(3) 0.7810(2) 0.1615(2) 0.0400(7) Uani 1 1 d . . . . .
H00L H 0.886542 0.797983 0.160523 0.048 Uiso 1 1 calc R U . . .
C00I C 0.5494(3) 0.7194(2) 0.08481(17) 0.0340(6) Uani 1 1 d . . . . .
H00M H 0.502020 0.694456 0.032998 0.041 Uiso 1 1 calc R U . . .
C00J C 0.7063(4) 0.7457(2) 0.08517(19) 0.0385(6) Uani 1 1 d . . . . .
H00N H 0.766360 0.739789 0.032864 0.046 Uiso 1 1 calc R U . . .
C00K C 0.8408(3) 0.4699(2) 0.38414(17) 0.0334(6) Uani 1 1 d . . . . .
H00O H 0.862068 0.460511 0.446764 0.050 Uiso 1 1 calc R U . . .
H00P H 0.901328 0.525940 0.362500 0.050 Uiso 1 1 calc R U . . .
H00Q H 0.871491 0.410992 0.351772 0.050 Uiso 1 1 calc R U . . .
C00L C 0.1398(4) 0.7813(2) 0.40621(19) 0.0390(7) Uani 1 1 d . . . . .
H00R H 0.046612 0.786531 0.440310 0.047 Uiso 1 1 calc R U . . .
C00M C 0.4213(4) 0.80559(19) 0.39351(18) 0.0368(6) Uani 1 1 d . . . . .
H00S H 0.518998 0.824673 0.418554 0.044 Uiso 1 1 calc R U . . .
C00N C 0.2848(4) 0.80872(19) 0.44266(17) 0.0405(7) Uani 1 1 d . . . . .
H00T H 0.289214 0.829765 0.502007 0.049 Uiso 1 1 calc R U . . .
H13 H 0.121(4) 0.518(2) 0.229(2) 0.045(9) Uiso 1 1 d . . . . .
H19 H 0.357(4) 0.509(3) 0.111(2) 0.052(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C004 2.044(2) . ?
Al01 C009 2.057(3) . ?
Al01 H13 1.64(4) . ?
Al01 H19 1.51(3) . ?
N002 C004 1.352(3) . ?
N002 C006 1.384(3) . ?
N002 C008 1.458(3) . ?
N003 C004 1.346(3) . ?
N003 C005 1.389(3) . ?
N003 C00A 1.459(3) . ?
C005 C006 1.359(3) . ?
C005 C00K 1.485(3) . ?
C006 C00D 1.489(3) . ?
C007 C00G 1.407(4) . ?
C007 C00B 1.407(4) . ?
C007 C00E 1.458(4) . ?
C008 H00A 0.9800 . ?
C008 H00B 0.9800 . ?
C008 H00C 0.9800 . ?
C009 C00B 1.480(4) . ?
C009 C00C 1.481(3) . ?
C009 H009 1.0000 . ?
C00A H00D 0.9800 . ?
C00A H00E 0.9800 . ?
C00A H00F 0.9800 . ?
C00B C00I 1.397(4) . ?
C00C C00F 1.396(4) . ?
C00C C00E 1.415(4) . ?
C00D H00G 0.9800 . ?
C00D H00H 0.9800 . ?
C00D H00I 0.9800 . ?
C00E C00M 1.394(4) . ?
C00F C00L 1.394(4) . ?
C00F H00J 0.9500 . ?
C00G C00H 1.378(4) . ?
C00G H00K 0.9500 . ?
C00H C00J 1.400(4) . ?
C00H H00L 0.9500 . ?
C00I C00J 1.381(4) . ?
C00I H00M 0.9500 . ?
C00J H00N 0.9500 . ?
C00K H00O 0.9800 . ?
C00K H00P 0.9800 . ?
C00K H00Q 0.9800 . ?
C00L C00N 1.403(5) . ?
C00L H00R 0.9500 . ?
C00M C00N 1.381(5) . ?
C00M H00S 0.9500 . ?
C00N H00T 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
C004 Al01 C009 105.40(10) . . ?
C004 Al01 H13 106.8(11) . . ?
C009 Al01 H13 109.6(11) . . ?
C004 Al01 H19 108.9(14) . . ?
C009 Al01 H19 108.4(13) . . ?
H13 Al01 H19 117.1(18) . . ?
C004 N002 C006 111.44(19) . . ?
C004 N002 C008 125.36(19) . . ?
C006 N002 C008 123.17(18) . . ?
C004 N003 C005 111.45(18) . . ?
C004 N003 C00A 125.26(19) . . ?
C005 N003 C00A 123.28(19) . . ?
N003 C004 N002 104.61(19) . . ?
N003 C004 Al01 128.60(16) . . ?
N002 C004 Al01 126.73(17) . . ?
C006 C005 N003 106.20(19) . . ?
C006 C005 C00K 131.4(2) . . ?
N003 C005 C00K 122.4(2) . . ?
C005 C006 N002 106.31(19) . . ?
C005 C006 C00D 131.1(2) . . ?
N002 C006 C00D 122.6(2) . . ?
C00G C007 C00B 120.4(2) . . ?
C00G C007 C00E 131.0(3) . . ?
C00B C007 C00E 108.5(2) . . ?
N002 C008 H00A 109.5 . . ?
N002 C008 H00B 109.5 . . ?
H00A C008 H00B 109.5 . . ?
N002 C008 H00C 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
C00B C009 C00C 104.2(2) . . ?
C00B C009 Al01 105.65(17) . . ?
C00C C009 Al01 105.03(15) . . ?
C00B C009 H009 113.7 . . ?
C00C C009 H009 113.7 . . ?
Al01 C009 H009 113.7 . . ?
N003 C00A H00D 109.5 . . ?
N003 C00A H00E 109.5 . . ?
H00D C00A H00E 109.5 . . ?
N003 C00A H00F 109.5 . . ?
H00D C00A H00F 109.5 . . ?
H00E C00A H00F 109.5 . . ?
C00I C00B C007 119.9(3) . . ?
C00I C00B C009 130.7(2) . . ?
C007 C00B C009 109.3(2) . . ?
C00F C00C C00E 120.4(2) . . ?
C00F C00C C009 130.2(2) . . ?
C00E C00C C009 109.4(2) . . ?
C006 C00D H00G 109.5 . . ?
C006 C00D H00H 109.5 . . ?
H00G C00D H00H 109.5 . . ?
C006 C00D H00I 109.5 . . ?
H00G C00D H00I 109.5 . . ?
H00H C00D H00I 109.5 . . ?
C00M C00E C00C 120.2(3) . . ?
C00M C00E C007 132.0(3) . . ?
C00C C00E C007 107.7(2) . . ?
C00L C00F C00C 118.7(3) . . ?
C00L C00F H00J 120.7 . . ?
C00C C00F H00J 120.7 . . ?
C00H C00G C007 118.7(3) . . ?
C00H C00G H00K 120.6 . . ?
C007 C00G H00K 120.6 . . ?
C00G C00H C00J 120.8(3) . . ?
C00G C00H H00L 119.6 . . ?
C00J C00H H00L 119.6 . . ?
C00J C00I C00B 119.2(3) . . ?
C00J C00I H00M 120.4 . . ?
C00B C00I H00M 120.4 . . ?
C00I C00J C00H 120.9(3) . . ?
C00I C00J H00N 119.5 . . ?
C00H C00J H00N 119.5 . . ?
C005 C00K H00O 109.5 . . ?
C005 C00K H00P 109.5 . . ?
H00O C00K H00P 109.5 . . ?
C005 C00K H00Q 109.5 . . ?
H00O C00K H00Q 109.5 . . ?
H00P C00K H00Q 109.5 . . ?
C00F C00L C00N 120.6(3) . . ?
C00F C00L H00R 119.7 . . ?
C00N C00L H00R 119.7 . . ?
C00N C00M C00E 119.1(3) . . ?
C00N C00M H00S 120.5 . . ?
C00E C00M H00S 120.5 . . ?
C00M C00N C00L 121.0(3) . . ?
C00M C00N H00T 119.5 . . ?
C00L C00N H00T 119.5 . . ?

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
C005 N003 C004 N002 0.0(2) . . . . ?
C00A N003 C004 N002 -179.0(2) . . . . ?
C005 N003 C004 Al01 -177.31(16) . . . . ?
C00A N003 C004 Al01 3.7(3) . . . . ?
C006 N002 C004 N003 -0.2(2) . . . . ?
C008 N002 C004 N003 177.7(2) . . . . ?
C006 N002 C004 Al01 177.15(16) . . . . ?
C008 N002 C004 Al01 -5.0(3) . . . . ?
C004 N003 C005 C006 0.2(3) . . . . ?
C00A N003 C005 C006 179.2(2) . . . . ?
C004 N003 C005 C00K -179.9(2) . . . . ?
C00A N003 C005 C00K -0.9(3) . . . . ?
N003 C005 C006 N002 -0.3(2) . . . . ?
C00K C005 C006 N002 179.8(2) . . . . ?
N003 C005 C006 C00D 177.6(2) . . . . ?
C00K C005 C006 C00D -2.3(5) . . . . ?
C004 N002 C006 C005 0.4(3) . . . . ?
C008 N002 C006 C005 -177.6(2) . . . . ?
C004 N002 C006 C00D -177.8(2) . . . . ?
C008 N002 C006 C00D 4.2(3) . . . . ?
C00G C007 C00B C00I -0.7(4) . . . . ?
C00E C007 C00B C00I 177.6(2) . . . . ?
C00G C007 C00B C009 176.0(2) . . . . ?
C00E C007 C00B C009 -5.7(3) . . . . ?
C00C C009 C00B C00I -174.8(3) . . . . ?
Al01 C009 C00B C00I 74.8(3) . . . . ?
C00C C009 C00B C007 8.9(3) . . . . ?
Al01 C009 C00B C007 -101.47(19) . . . . ?
C00B C009 C00C C00F 173.5(2) . . . . ?
Al01 C009 C00C C00F -75.6(3) . . . . ?
C00B C009 C00C C00E -9.1(3) . . . . ?
Al01 C009 C00C C00E 101.81(19) . . . . ?
C00F C00C C00E C00M 3.4(4) . . . . ?
C009 C00C C00E C00M -174.4(2) . . . . ?
C00F C00C C00E C007 -176.3(2) . . . . ?
C009 C00C C00E C007 5.9(3) . . . . ?
C00G C007 C00E C00M -1.8(5) . . . . ?
C00B C007 C00E C00M -179.8(3) . . . . ?
C00G C007 C00E C00C 177.9(3) . . . . ?
C00B C007 C00E C00C -0.2(3) . . . . ?
C00E C00C C00F C00L -1.1(4) . . . . ?
C009 C00C C00F C00L 176.1(2) . . . . ?
C00B C007 C00G C00H 1.1(4) . . . . ?
C00E C007 C00G C00H -176.7(2) . . . . ?
C007 C00G C00H C00J -0.4(4) . . . . ?
C007 C00B C00I C00J -0.4(4) . . . . ?
C009 C00B C00I C00J -176.4(2) . . . . ?
C00B C00I C00J C00H 1.1(4) . . . . ?
C00G C00H C00J C00I -0.7(4) . . . . ?
C00C C00F C00L C00N -1.8(4) . . . . ?
C00C C00E C00M C00N -2.6(4) . . . . ?
C007 C00E C00M C00N 177.0(2) . . . . ?
C00E C00M C00N C00L -0.4(4) . . . . ?
C00F C00L C00N C00M 2.6(4) . . . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_compound_14
_database_code_depnum_ccdc_archive 'CCDC 2328370'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H31 Al N2'
_chemical_formula_sum            'C27 H31 Al N2'
_chemical_formula_weight         410.52

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.6951(2)
_cell_length_b                   12.8561(2)
_cell_length_c                   20.8697(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.996(2)
_cell_angle_gamma                90
_cell_volume                     2281.97(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7210
_cell_measurement_theta_min      4.0510
_cell_measurement_theta_max      79.7170

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13412
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.064
_diffrn_reflns_theta_max         80.346
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             4614
_reflns_number_gt                3811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.8527P] 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         4614
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.64066(6) 0.58815(4) 0.62827(2) 0.01874(13) Uani 1 1 d . . . . .
N002 N 0.70532(16) 0.35619(10) 0.64927(7) 0.0209(3) Uani 1 1 d . . . . .
N003 N 0.78890(16) 0.43735(11) 0.73974(6) 0.0210(3) Uani 1 1 d . . . . .
C004 C 0.71196(19) 0.45190(12) 0.67661(7) 0.0193(3) Uani 1 1 d . . . . .
C005 C 0.77408(19) 0.78991(12) 0.61804(7) 0.0205(3) Uani 1 1 d . . . . .
C006 C 0.30890(19) 0.49669(13) 0.69905(8) 0.0229(3) Uani 1 1 d . . . . .
C007 C 0.8313(2) 0.33468(13) 0.75081(8) 0.0252(3) Uani 1 1 d . . . . .
H007 H 0.887156 0.305408 0.790711 0.030 Uiso 1 1 calc R U . . .
C008 C 0.4341(2) 0.63109(13) 0.65277(8) 0.0229(3) Uani 1 1 d . . . . .
H008 H 0.386995 0.694146 0.628228 0.027 Uiso 1 1 calc R U . . .
C009 C 0.8773(2) 0.79799(13) 0.57404(7) 0.0221(3) Uani 1 1 d . . . . .
C00A C 0.33043(19) 0.53942(13) 0.63891(8) 0.0221(3) Uani 1 1 d . . . . .
C00B C 0.9878(2) 0.71250(13) 0.58739(8) 0.0234(3) Uani 1 1 d . . . . .
H00B H 1.069838 0.698803 0.564766 0.028 Uiso 1 1 calc R U . . .
C00C C 0.81438(19) 0.69524(12) 0.65851(8) 0.0209(3) Uani 1 1 d . . . . .
H00C H 0.833135 0.709629 0.706597 0.025 Uiso 1 1 calc R U . . .
C00D C 0.6555(2) 0.86362(13) 0.61644(8) 0.0239(3) Uani 1 1 d . . . . .
H00D H 0.584445 0.858137 0.645252 0.029 Uiso 1 1 calc R U . . .
C00E C 0.8178(2) 0.51750(13) 0.79150(8) 0.0236(3) Uani 1 1 d . . . . .
H00E H 0.760700 0.582175 0.773646 0.028 Uiso 1 1 calc R U . . .
C00F C 0.7783(2) 0.28382(13) 0.69408(8) 0.0249(4) Uani 1 1 d . . . . .
H00F H 0.789269 0.211619 0.686423 0.030 Uiso 1 1 calc R U . . .
C00G C 0.6236(2) 0.32827(13) 0.58188(8) 0.0242(3) Uani 1 1 d . . . . .
H00G H 0.573209 0.392481 0.559925 0.029 Uiso 1 1 calc R U . . .
C00H C 0.4559(2) 0.64416(14) 0.72409(8) 0.0258(4) Uani 1 1 d . . . . .
H00H H 0.509464 0.700854 0.748099 0.031 Uiso 1 1 calc R U . . .
C00I C 0.9922(2) 0.54277(14) 0.81079(8) 0.0275(4) Uani 1 1 d . . . . .
H00A H 1.030296 0.565000 0.771945 0.041 Uiso 1 1 calc R U . . .
H00I H 1.050110 0.480764 0.829538 0.041 Uiso 1 1 calc R U . . .
H00J H 1.008495 0.598837 0.843315 0.041 Uiso 1 1 calc R U . . .
C00J C 0.3891(2) 0.56438(14) 0.75097(8) 0.0253(4) Uani 1 1 d . . . . .
H00K H 0.393986 0.554445 0.796461 0.030 Uiso 1 1 calc R U . . .
C00K C 0.2595(2) 0.49164(15) 0.58007(8) 0.0267(4) Uani 1 1 d . . . . .
H00L H 0.275256 0.518315 0.539477 0.032 Uiso 1 1 calc R U . . .
C00L C 0.9551(2) 0.65515(13) 0.63752(8) 0.0227(3) Uani 1 1 d . . . . .
H00M H 1.014906 0.596929 0.656561 0.027 Uiso 1 1 calc R U . . .
C00M C 0.8630(2) 0.88041(14) 0.52933(8) 0.0269(4) Uani 1 1 d . . . . .
H00N H 0.932134 0.885937 0.499721 0.032 Uiso 1 1 calc R U . . .
C00N C 0.6432(2) 0.94490(14) 0.57212(8) 0.0273(4) Uani 1 1 d . . . . .
H00O H 0.563316 0.995671 0.570924 0.033 Uiso 1 1 calc R U . . .
C00O C 0.2167(2) 0.40803(14) 0.70004(9) 0.0272(4) Uani 1 1 d . . . . .
H00P H 0.203757 0.378752 0.740388 0.033 Uiso 1 1 calc R U . . .
C00P C 0.7528(2) 0.48177(16) 0.85027(8) 0.0313(4) Uani 1 1 d . . . . .
H00Q H 0.643115 0.459942 0.835535 0.047 Uiso 1 1 calc R U . . .
H00R H 0.758125 0.539257 0.881494 0.047 Uiso 1 1 calc R U . . .
H00S H 0.815218 0.423128 0.871567 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.7462(2) 0.95369(14) 0.52909(8) 0.0285(4) Uani 1 1 d . . . . .
H00T H 0.735970 1.010507 0.499399 0.034 Uiso 1 1 calc R U . . .
C00R C 0.1660(2) 0.40500(16) 0.58163(9) 0.0323(4) Uani 1 1 d . . . . .
H00U H 0.115585 0.373121 0.541706 0.039 Uiso 1 1 calc R U . . .
C00S C 0.4952(2) 0.24930(15) 0.58451(10) 0.0337(4) Uani 1 1 d . . . . .
H00V H 0.432994 0.237744 0.540254 0.051 Uiso 1 1 calc R U . . .
H00W H 0.426832 0.275634 0.612720 0.051 Uiso 1 1 calc R U . . .
H00X H 0.543012 0.183551 0.602272 0.051 Uiso 1 1 calc R U . . .
C00T C 0.1445(2) 0.36376(15) 0.64104(10) 0.0324(4) Uani 1 1 d . . . . .
H00Y H 0.079424 0.304389 0.640928 0.039 Uiso 1 1 calc R U . . .
C00U C 0.7410(2) 0.28848(17) 0.54303(9) 0.0357(4) Uani 1 1 d . . . . .
H00Z H 0.687156 0.276029 0.497567 0.054 Uiso 1 1 calc R U . . .
H010 H 0.787534 0.223350 0.562416 0.054 Uiso 1 1 calc R U . . .
H011 H 0.824033 0.340353 0.544037 0.054 Uiso 1 1 calc R U . . .
H1 H 0.615(3) 0.5696(18) 0.5568(11) 0.037(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 C008 2.0430(17) . ?
Al01 C00C 2.0444(17) . ?
Al01 C004 2.0519(16) . ?
Al01 H1 1.48(2) . ?
N002 C004 1.352(2) . ?
N002 C00F 1.377(2) . ?
N002 C00G 1.482(2) . ?
N003 C004 1.361(2) . ?
N003 C007 1.377(2) . ?
N003 C00E 1.476(2) . ?
C005 C00D 1.396(2) . ?
C005 C009 1.415(2) . ?
C005 C00C 1.481(2) . ?
C006 C00O 1.396(3) . ?
C006 C00A 1.418(2) . ?
C006 C00J 1.450(2) . ?
C007 C00F 1.347(3) . ?
C007 H007 0.9500 . ?
C008 C00H 1.470(2) . ?
C008 C00A 1.475(2) . ?
C008 H008 1.0000 . ?
C009 C00M 1.400(2) . ?
C009 C00B 1.449(2) . ?
C00A C00K 1.397(2) . ?
C00B C00L 1.357(2) . ?
C00B H00B 0.9500 . ?
C00C C00L 1.476(2) . ?
C00C H00C 1.0000 . ?
C00D C00N 1.385(2) . ?
C00D H00D 0.9500 . ?
C00E C00I 1.521(2) . ?
C00E C00P 1.524(2) . ?
C00E H00E 1.0000 . ?
C00F H00F 0.9500 . ?
C00G C00U 1.518(3) . ?
C00G C00S 1.518(2) . ?
C00G H00G 1.0000 . ?
C00H C00J 1.356(3) . ?
C00H H00H 0.9500 . ?
C00I H00A 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00J H00K 0.9500 . ?
C00K C00R 1.384(3) . ?
C00K H00L 0.9500 . ?
C00L H00M 0.9500 . ?
C00M C00Q 1.384(3) . ?
C00M H00N 0.9500 . ?
C00N C00Q 1.398(3) . ?
C00N H00O 0.9500 . ?
C00O C00T 1.383(3) . ?
C00O H00P 0.9500 . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00Q H00T 0.9500 . ?
C00R C00T 1.396(3) . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00T H00Y 0.9500 . ?
C00U H00Z 0.9800 . ?
C00U H010 0.9800 . ?
C00U H011 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
C008 Al01 C00C 111.86(7) . . ?
C008 Al01 C004 107.41(7) . . ?
C00C Al01 C004 107.15(7) . . ?
C008 Al01 H1 110.0(9) . . ?
C00C Al01 H1 111.4(9) . . ?
C004 Al01 H1 108.9(9) . . ?
C004 N002 C00F 110.79(13) . . ?
C004 N002 C00G 126.21(13) . . ?
C00F N002 C00G 122.90(14) . . ?
C004 N003 C007 110.79(14) . . ?
C004 N003 C00E 125.97(14) . . ?
C007 N003 C00E 123.18(14) . . ?
N002 C004 N003 104.64(13) . . ?
N002 C004 Al01 125.96(11) . . ?
N003 C004 Al01 129.11(12) . . ?
C00D C005 C009 119.98(15) . . ?
C00D C005 C00C 131.11(15) . . ?
C009 C005 C00C 108.88(14) . . ?
C00O C006 C00A 120.76(16) . . ?
C00O C006 C00J 131.83(16) . . ?
C00A C006 C00J 107.31(15) . . ?
C00F C007 N003 106.67(14) . . ?
C00F C007 H007 126.7 . . ?
N003 C007 H007 126.7 . . ?
C00H C008 C00A 103.57(14) . . ?
C00H C008 Al01 110.45(12) . . ?
C00A C008 Al01 105.55(11) . . ?
C00H C008 H008 112.2 . . ?
C00A C008 H008 112.2 . . ?
Al01 C008 H008 112.2 . . ?
C00M C009 C005 120.51(16) . . ?
C00M C009 C00B 131.74(16) . . ?
C005 C009 C00B 107.72(14) . . ?
C00K C00A C006 119.50(16) . . ?
C00K C00A C008 131.60(16) . . ?
C006 C00A C008 108.89(14) . . ?
C00L C00B C009 108.88(15) . . ?
C00L C00B H00B 125.6 . . ?
C009 C00B H00B 125.6 . . ?
C00L C00C C005 103.31(13) . . ?
C00L C00C Al01 106.16(11) . . ?
C005 C00C Al01 107.77(11) . . ?
C00L C00C H00C 113.0 . . ?
C005 C00C H00C 113.0 . . ?
Al01 C00C H00C 113.0 . . ?
C00N C00D C005 118.82(16) . . ?
C00N C00D H00D 120.6 . . ?
C005 C00D H00D 120.6 . . ?
N003 C00E C00I 110.59(14) . . ?
N003 C00E C00P 110.07(14) . . ?
C00I C00E C00P 111.58(14) . . ?
N003 C00E H00E 108.2 . . ?
C00I C00E H00E 108.2 . . ?
C00P C00E H00E 108.2 . . ?
C007 C00F N002 107.10(15) . . ?
C007 C00F H00F 126.4 . . ?
N002 C00F H00F 126.4 . . ?
N002 C00G C00U 110.22(14) . . ?
N002 C00G C00S 109.79(14) . . ?
C00U C00G C00S 112.02(16) . . ?
N002 C00G H00G 108.2 . . ?
C00U C00G H00G 108.2 . . ?
C00S C00G H00G 108.2 . . ?
C00J C00H C008 110.87(15) . . ?
C00J C00H H00H 124.6 . . ?
C008 C00H H00H 124.6 . . ?
C00E C00I H00A 109.5 . . ?
C00E C00I H00I 109.5 . . ?
H00A C00I H00I 109.5 . . ?
C00E C00I H00J 109.5 . . ?
H00A C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
C00H C00J C006 108.98(15) . . ?
C00H C00J H00K 125.5 . . ?
C006 C00J H00K 125.5 . . ?
C00R C00K C00A 119.19(16) . . ?
C00R C00K H00L 120.4 . . ?
C00A C00K H00L 120.4 . . ?
C00B C00L C00C 111.01(15) . . ?
C00B C00L H00M 124.5 . . ?
C00C C00L H00M 124.5 . . ?
C00Q C00M C009 118.73(17) . . ?
C00Q C00M H00N 120.6 . . ?
C009 C00M H00N 120.6 . . ?
C00D C00N C00Q 121.29(17) . . ?
C00D C00N H00O 119.4 . . ?
C00Q C00N H00O 119.4 . . ?
C00T C00O C006 118.57(16) . . ?
C00T C00O H00P 120.7 . . ?
C006 C00O H00P 120.7 . . ?
C00E C00P H00Q 109.5 . . ?
C00E C00P H00R 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
C00E C00P H00S 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00M C00Q C00N 120.65(16) . . ?
C00M C00Q H00T 119.7 . . ?
C00N C00Q H00T 119.7 . . ?
C00K C00R C00T 120.95(17) . . ?
C00K C00R H00U 119.5 . . ?
C00T C00R H00U 119.5 . . ?
C00G C00S H00V 109.5 . . ?
C00G C00S H00W 109.5 . . ?
H00V C00S H00W 109.5 . . ?
C00G C00S H00X 109.5 . . ?
H00V C00S H00X 109.5 . . ?
H00W C00S H00X 109.5 . . ?
C00O C00T C00R 120.99(17) . . ?
C00O C00T H00Y 119.5 . . ?
C00R C00T H00Y 119.5 . . ?
C00G C00U H00Z 109.5 . . ?
C00G C00U H010 109.5 . . ?
H00Z C00U H010 109.5 . . ?
C00G C00U H011 109.5 . . ?
H00Z C00U H011 109.5 . . ?
H010 C00U H011 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
C00F N002 C004 N003 -0.80(18) . . . . ?
C00G N002 C004 N003 175.68(15) . . . . ?
C00F N002 C004 Al01 173.40(12) . . . . ?
C00G N002 C004 Al01 -10.1(2) . . . . ?
C007 N003 C004 N002 1.01(18) . . . . ?
C00E N003 C004 N002 -176.01(14) . . . . ?
C007 N003 C004 Al01 -172.94(12) . . . . ?
C00E N003 C004 Al01 10.0(2) . . . . ?
C004 N003 C007 C00F -0.9(2) . . . . ?
C00E N003 C007 C00F 176.26(15) . . . . ?
C00D C005 C009 C00M 0.9(2) . . . . ?
C00C C005 C009 C00M 179.14(15) . . . . ?
C00D C005 C009 C00B 179.37(14) . . . . ?
C00C C005 C009 C00B -2.42(17) . . . . ?
C00O C006 C00A C00K -0.5(2) . . . . ?
C00J C006 C00A C00K -177.44(15) . . . . ?
C00O C006 C00A C008 -179.25(15) . . . . ?
C00J C006 C00A C008 3.84(18) . . . . ?
C00H C008 C00A C00K 175.57(18) . . . . ?
Al01 C008 C00A C00K -68.3(2) . . . . ?
C00H C008 C00A C006 -5.91(18) . . . . ?
Al01 C008 C00A C006 110.20(13) . . . . ?
C00M C009 C00B C00L 177.71(17) . . . . ?
C005 C009 C00B C00L -0.49(18) . . . . ?
C00D C005 C00C C00L -177.92(16) . . . . ?
C009 C005 C00C C00L 4.13(17) . . . . ?
C00D C005 C00C Al01 69.98(19) . . . . ?
C009 C005 C00C Al01 -107.97(13) . . . . ?
C009 C005 C00D C00N -1.2(2) . . . . ?
C00C C005 C00D C00N -178.91(16) . . . . ?
C004 N003 C00E C00I -111.92(18) . . . . ?
C007 N003 C00E C00I 71.4(2) . . . . ?
C004 N003 C00E C00P 124.33(17) . . . . ?
C007 N003 C00E C00P -52.3(2) . . . . ?
N003 C007 C00F N002 0.33(19) . . . . ?
C004 N002 C00F C007 0.3(2) . . . . ?
C00G N002 C00F C007 -176.32(15) . . . . ?
C004 N002 C00G C00U 117.81(18) . . . . ?
C00F N002 C00G C00U -66.1(2) . . . . ?
C004 N002 C00G C00S -118.33(18) . . . . ?
C00F N002 C00G C00S 57.7(2) . . . . ?
C00A C008 C00H C00J 6.08(19) . . . . ?
Al01 C008 C00H C00J -106.52(15) . . . . ?
C008 C00H C00J C006 -4.0(2) . . . . ?
C00O C006 C00J C00H -176.40(18) . . . . ?
C00A C006 C00J C00H 0.0(2) . . . . ?
C006 C00A C00K C00R 1.7(3) . . . . ?
C008 C00A C00K C00R -179.88(17) . . . . ?
C009 C00B C00L C00C 3.26(19) . . . . ?
C005 C00C C00L C00B -4.55(18) . . . . ?
Al01 C00C C00L C00B 108.73(13) . . . . ?
C005 C009 C00M C00Q 0.0(2) . . . . ?
C00B C009 C00M C00Q -177.96(17) . . . . ?
C005 C00D C00N C00Q 0.4(3) . . . . ?
C00A C006 C00O C00T -1.1(3) . . . . ?
C00J C006 C00O C00T 174.96(18) . . . . ?
C009 C00M C00Q C00N -0.8(3) . . . . ?
C00D C00N C00Q C00M 0.5(3) . . . . ?
C00A C00K C00R C00T -1.4(3) . . . . ?
C006 C00O C00T C00R 1.5(3) . . . . ?
C00K C00R C00T C00O -0.3(3) . . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.047

