# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_DS102
_database_code_depnum_ccdc_archive 'CCDC 1055068'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H61 Al N O Y'
_chemical_formula_sum            'C35 H61 Al N O Y'
_chemical_formula_weight         627.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   19.1506(11)
_cell_length_b                   8.9975(5)
_cell_length_c                   24.1828(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.3050(10)
_cell_angle_gamma                90
_cell_volume                     3956.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5532
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.46

_exptl_crystal_description       'irregular prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.519
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8042
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruler TXS rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44069
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.042
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7002
_reflns_number_gt                5624
_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.

Squeeze applied removing one disordered hexane along b-axis 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.030 0.750 315 52 ' '
2 0.750 0.006 0.250 315 52 ' '
_platon_squeeze_details          
;
Disordered hexane solvent molecule removed
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+1.5318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7002
_refine_ls_number_parameters     387
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.35763(2) 0.04572(3) 0.14022(2) 0.02055(9) Uani 1 1 d . . . . .
Al1 Al 0.40002(4) 0.18454(9) 0.03923(4) 0.02338(19) Uani 1 1 d . . . . .
N1 N 0.30284(13) 0.1633(3) 0.04302(10) 0.0222(5) Uani 1 1 d . . . . .
H1N H 0.2846(14) 0.235(3) 0.0520(11) 0.014(7) Uiso 1 1 d . . . . .
O1 O 0.23968(10) -0.0657(2) 0.11889(8) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.45396(17) 0.2612(3) 0.11957(13) 0.0309(7) Uani 1 1 d D . . . .
H1A H 0.4604(15) 0.223(3) 0.1588(9) 0.046 Uiso 1 1 d D U . . .
H1B H 0.5041(11) 0.263(3) 0.1154(12) 0.046 Uiso 1 1 d D U . . .
H1C H 0.4364(15) 0.363(2) 0.1171(12) 0.046 Uiso 1 1 d D U . . .
C2 C 0.40686(15) -0.0347(3) 0.03310(12) 0.0232(6) Uani 1 1 d D . . . .
H2A H 0.4529(11) -0.074(3) 0.0331(12) 0.035 Uiso 1 1 d D U . . .
H2B H 0.4094(14) -0.088(3) 0.0694(9) 0.035 Uiso 1 1 d D U . . .
C3 C 0.41578(18) 0.3191(3) -0.01957(14) 0.0382(8) Uani 1 1 d . . . . .
H3A H 0.4606 0.2901 -0.0281 0.057 Uiso 1 1 calc R U . . .
H3B H 0.4209 0.4212 -0.0047 0.057 Uiso 1 1 calc R U . . .
H3C H 0.3737 0.3133 -0.0552 0.057 Uiso 1 1 calc R U . . .
C4 C 0.32110(17) 0.2580(3) 0.18504(13) 0.0335(7) Uani 1 1 d . . . . .
H4A H 0.2770 0.2334 0.1955 0.050 Uiso 1 1 calc R U . . .
H4B H 0.3104 0.3416 0.1577 0.050 Uiso 1 1 calc R U . . .
H4C H 0.3610 0.2855 0.2202 0.050 Uiso 1 1 calc R U . . .
C5 C 0.24875(15) 0.0921(3) -0.00481(11) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.26829(14) -0.0344(3) -0.03098(11) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.21272(15) -0.1084(3) -0.07372(11) 0.0232(6) Uani 1 1 d . . . . .
H7A H 0.2261 -0.1929 -0.0917 0.028 Uiso 1 1 calc R U . . .
C8 C 0.13988(15) -0.0668(3) -0.09133(11) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.12348(15) 0.0641(3) -0.06678(12) 0.0253(6) Uani 1 1 d . . . . .
H9A H 0.0740 0.0979 -0.0792 0.030 Uiso 1 1 calc R U . . .
C10 C 0.17501(15) 0.1470(3) -0.02554(11) 0.0217(6) Uani 1 1 d . . . . .
C11 C 0.34677(15) -0.0989(3) -0.02032(11) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.36960(16) -0.0637(3) -0.07428(12) 0.0323(7) Uani 1 1 d . . . . .
H12A H 0.3716 0.0443 -0.0789 0.049 Uiso 1 1 calc R U . . .
H12B H 0.3336 -0.1064 -0.1089 0.049 Uiso 1 1 calc R U . . .
H12C H 0.4182 -0.1066 -0.0695 0.049 Uiso 1 1 calc R U . . .
C13 C 0.34687(16) -0.2697(3) -0.01372(13) 0.0304(7) Uani 1 1 d . . . . .
H13A H 0.3974 -0.3068 -0.0038 0.046 Uiso 1 1 calc R U . . .
H13B H 0.3169 -0.3144 -0.0505 0.046 Uiso 1 1 calc R U . . .
H13C H 0.3263 -0.2962 0.0173 0.046 Uiso 1 1 calc R U . . .
C14 C 0.07885(15) -0.1538(3) -0.13586(12) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.02616(18) -0.2170(4) -0.10531(15) 0.0455(9) Uani 1 1 d . . . . .
H15A H -0.0137 -0.2712 -0.1336 0.068 Uiso 1 1 calc R U . . .
H15B H 0.0054 -0.1354 -0.0886 0.068 Uiso 1 1 calc R U . . .
H15C H 0.0531 -0.2847 -0.0742 0.068 Uiso 1 1 calc R U . . .
C16 C 0.10961(18) -0.2839(4) -0.16170(14) 0.0422(8) Uani 1 1 d . . . . .
H16A H 0.1449 -0.2465 -0.1802 0.063 Uiso 1 1 calc R U . . .
H16B H 0.0693 -0.3347 -0.1908 0.063 Uiso 1 1 calc R U . . .
H16C H 0.1344 -0.3537 -0.1306 0.063 Uiso 1 1 calc R U . . .
C17 C 0.03588(18) -0.0533(4) -0.18594(13) 0.0420(8) Uani 1 1 d . . . . .
H17A H 0.0694 -0.0121 -0.2054 0.063 Uiso 1 1 calc R U . . .
H17B H 0.0132 0.0279 -0.1706 0.063 Uiso 1 1 calc R U . . .
H17C H -0.0026 -0.1114 -0.2140 0.063 Uiso 1 1 calc R U . . .
C18 C 0.15126(15) 0.2975(3) -0.00548(12) 0.0263(6) Uani 1 1 d . . . . .
C19 C 0.15316(17) 0.2931(3) 0.05857(12) 0.0335(7) Uani 1 1 d . . . . .
H19A H 0.1182 0.2184 0.0633 0.050 Uiso 1 1 calc R U . . .
H19B H 0.1396 0.3909 0.0699 0.050 Uiso 1 1 calc R U . . .
H19C H 0.2028 0.2672 0.0834 0.050 Uiso 1 1 calc R U . . .
C20 C 0.07096(16) 0.3377(4) -0.04001(13) 0.0367(8) Uani 1 1 d . . . . .
H20A H 0.0378 0.2624 -0.0329 0.055 Uiso 1 1 calc R U . . .
H20B H 0.0653 0.3411 -0.0817 0.055 Uiso 1 1 calc R U . . .
H20C H 0.0589 0.4351 -0.0273 0.055 Uiso 1 1 calc R U . . .
C21 C 0.19804(18) 0.4261(3) -0.01703(14) 0.0355(7) Uani 1 1 d . . . . .
H21A H 0.2495 0.4124 0.0068 0.053 Uiso 1 1 calc R U . . .
H21B H 0.1798 0.5207 -0.0068 0.053 Uiso 1 1 calc R U . . .
H21C H 0.1945 0.4270 -0.0583 0.053 Uiso 1 1 calc R U . . .
C22 C 0.48494(15) -0.0766(3) 0.20006(11) 0.0253(6) Uani 1 1 d . . . . .
C23 C 0.46400(16) 0.0101(3) 0.24125(12) 0.0283(7) Uani 1 1 d . . . . .
C24 C 0.40159(16) -0.0572(3) 0.24982(12) 0.0301(7) Uani 1 1 d . . . . .
C25 C 0.38438(16) -0.1860(3) 0.21446(12) 0.0280(7) Uani 1 1 d . . . . .
C26 C 0.43542(16) -0.1961(3) 0.18347(11) 0.0253(6) Uani 1 1 d . . . . .
C27 C 0.55318(16) -0.0566(4) 0.18268(14) 0.0388(8) Uani 1 1 d . . . . .
H27A H 0.5923 -0.1211 0.2066 0.058 Uiso 1 1 calc R U . . .
H27B H 0.5692 0.0472 0.1885 0.058 Uiso 1 1 calc R U . . .
H27C H 0.5426 -0.0830 0.1415 0.058 Uiso 1 1 calc R U . . .
C28 C 0.50504(19) 0.1407(4) 0.27473(13) 0.0420(8) Uani 1 1 d . . . . .
H28A H 0.5350 0.1081 0.3136 0.063 Uiso 1 1 calc R U . . .
H28B H 0.4699 0.2162 0.2784 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5370 0.1829 0.2541 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3656(2) -0.0083(4) 0.29415(13) 0.0430(9) Uani 1 1 d . . . . .
H29A H 0.4013 -0.0141 0.3333 0.064 Uiso 1 1 calc R U . . .
H29B H 0.3237 -0.0734 0.2919 0.064 Uiso 1 1 calc R U . . .
H29C H 0.3483 0.0943 0.2860 0.064 Uiso 1 1 calc R U . . .
C30 C 0.32952(18) -0.3046(4) 0.21608(15) 0.0409(8) Uani 1 1 d . . . . .
H30A H 0.3550 -0.3866 0.2410 0.061 Uiso 1 1 calc R U . . .
H30B H 0.3055 -0.3417 0.1765 0.061 Uiso 1 1 calc R U . . .
H30C H 0.2924 -0.2626 0.2317 0.061 Uiso 1 1 calc R U . . .
C31 C 0.44381(19) -0.3296(3) 0.14825(13) 0.0376(8) Uani 1 1 d . . . . .
H31A H 0.4701 -0.4084 0.1746 0.056 Uiso 1 1 calc R U . . .
H31B H 0.4717 -0.3013 0.1222 0.056 Uiso 1 1 calc R U . . .
H31C H 0.3951 -0.3656 0.1252 0.056 Uiso 1 1 calc R U . . .
C32 C 0.18809(16) -0.0402(4) 0.15151(13) 0.0349(7) Uani 1 1 d . . . . .
H32A H 0.1772 0.0670 0.1528 0.042 Uiso 1 1 calc R U . . .
H32B H 0.2085 -0.0778 0.1919 0.042 Uiso 1 1 calc R U . . .
C33 C 0.11962(18) -0.1255(4) 0.11850(18) 0.0522(10) Uani 1 1 d . . . . .
H33A H 0.0940 -0.1636 0.1454 0.063 Uiso 1 1 calc R U . . .
H33B H 0.0853 -0.0616 0.0889 0.063 Uiso 1 1 calc R U . . .
C34 C 0.14724(19) -0.2515(4) 0.09015(16) 0.0479(9) Uani 1 1 d . . . . .
H34A H 0.1640 -0.3360 0.1173 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1089 -0.2865 0.0546 0.058 Uiso 1 1 calc R U . . .
C35 C 0.20986(17) -0.1814(4) 0.07564(13) 0.0367(8) Uani 1 1 d . . . . .
H35A H 0.2481 -0.2565 0.0769 0.044 Uiso 1 1 calc R U . . .
H35B H 0.1926 -0.1379 0.0361 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.3751(19) . ?
Y1 C4 2.406(3) . ?
Y1 N1 2.489(2) . ?
Y1 C22 2.652(3) . ?
Y1 C26 2.659(3) . ?
Y1 C23 2.664(3) . ?
Y1 C24 2.681(3) . ?
Y1 C25 2.693(3) . ?
Y1 C1 2.827(3) . ?
Y1 Al1 3.0705(9) . ?
Y1 H1A 2.46(3) . ?
Y1 H2B 2.54(2) . ?
Al1 N1 1.902(2) . ?
Al1 C3 1.962(3) . ?
Al1 C2 1.985(3) . ?
Al1 C1 2.014(3) . ?
N1 C5 1.438(3) . ?
N1 H1N 0.80(3) . ?
O1 C35 1.459(3) . ?
O1 C32 1.463(3) . ?
C1 H1A 0.980(15) . ?
C1 H1B 0.996(15) . ?
C1 H1C 0.972(16) . ?
C2 C11 1.547(4) . ?
C2 H2A 0.951(16) . ?
C2 H2B 0.989(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.409(4) . ?
C5 C10 1.430(4) . ?
C6 C7 1.398(4) . ?
C6 C11 1.555(4) . ?
C7 C8 1.376(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(4) . ?
C8 C14 1.532(4) . ?
C9 C10 1.381(4) . ?
C9 H9A 0.9500 . ?
C10 C18 1.554(4) . ?
C11 C12 1.534(4) . ?
C11 C13 1.545(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.528(4) . ?
C14 C16 1.529(4) . ?
C14 C15 1.535(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.538(4) . ?
C18 C21 1.542(4) . ?
C18 C20 1.545(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C26 1.407(4) . ?
C22 C23 1.418(4) . ?
C22 C27 1.504(4) . ?
C23 C24 1.412(4) . ?
C23 C28 1.502(4) . ?
C24 C25 1.416(4) . ?
C24 C29 1.511(4) . ?
C25 C26 1.409(4) . ?
C25 C30 1.507(4) . ?
C26 C31 1.510(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.513(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.504(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.491(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 C4 92.38(9) . . ?
O1 Y1 N1 83.35(7) . . ?
C4 Y1 N1 89.54(9) . . ?
O1 Y1 C22 126.30(8) . . ?
C4 Y1 C22 115.54(9) . . ?
N1 Y1 C22 137.25(8) . . ?
O1 Y1 C26 96.73(8) . . ?
C4 Y1 C26 132.74(9) . . ?
N1 Y1 C26 137.51(8) . . ?
C22 Y1 C26 30.71(8) . . ?
O1 Y1 C23 123.34(8) . . ?
C4 Y1 C23 85.94(9) . . ?
N1 Y1 C23 153.05(8) . . ?
C22 Y1 C23 30.95(8) . . ?
C26 Y1 C23 50.81(8) . . ?
O1 Y1 C24 92.92(8) . . ?
C4 Y1 C24 82.77(10) . . ?
N1 Y1 C24 171.32(8) . . ?
C22 Y1 C24 50.79(8) . . ?
C26 Y1 C24 50.61(8) . . ?
C23 Y1 C24 30.63(9) . . ?
O1 Y1 C25 77.70(8) . . ?
C4 Y1 C25 109.60(10) . . ?
N1 Y1 C25 153.38(8) . . ?
C22 Y1 C25 50.60(9) . . ?
C26 Y1 C25 30.52(8) . . ?
C23 Y1 C25 50.56(9) . . ?
C24 Y1 C25 30.56(9) . . ?
O1 Y1 C1 151.64(8) . . ?
C4 Y1 C1 80.40(10) . . ?
N1 Y1 C1 69.30(8) . . ?
C22 Y1 C1 80.91(9) . . ?
C26 Y1 C1 108.35(9) . . ?
C23 Y1 C1 83.75(9) . . ?
C24 Y1 C1 113.06(9) . . ?
C25 Y1 C1 130.59(9) . . ?
O1 Y1 Al1 118.03(5) . . ?
C4 Y1 Al1 102.84(8) . . ?
N1 Y1 Al1 38.23(6) . . ?
C22 Y1 Al1 100.10(6) . . ?
C26 Y1 Al1 112.98(6) . . ?
C23 Y1 Al1 117.48(7) . . ?
C24 Y1 Al1 147.92(7) . . ?
C25 Y1 Al1 143.38(6) . . ?
C1 Y1 Al1 39.67(6) . . ?
O1 Y1 H1A 164.7(6) . . ?
C4 Y1 H1A 74.6(6) . . ?
N1 Y1 H1A 88.5(4) . . ?
C22 Y1 H1A 67.9(5) . . ?
C26 Y1 H1A 98.1(6) . . ?
C23 Y1 H1A 64.7(4) . . ?
C24 Y1 H1A 93.3(4) . . ?
C25 Y1 H1A 113.9(5) . . ?
C1 Y1 H1A 19.8(4) . . ?
Al1 Y1 H1A 59.0(4) . . ?
O1 Y1 H2B 101.5(6) . . ?
C4 Y1 H2B 155.8(5) . . ?
N1 Y1 H2B 72.7(5) . . ?
C22 Y1 H2B 71.6(5) . . ?
C26 Y1 H2B 65.6(5) . . ?
C23 Y1 H2B 102.3(6) . . ?
C24 Y1 H2B 115.8(5) . . ?
C25 Y1 H2B 92.8(5) . . ?
C1 Y1 H2B 78.0(6) . . ?
Al1 Y1 H2B 53.1(5) . . ?
H1A Y1 H2B 88.3(8) . . ?
N1 Al1 C3 118.20(12) . . ?
N1 Al1 C2 89.57(11) . . ?
C3 Al1 C2 122.03(13) . . ?
N1 Al1 C1 101.60(12) . . ?
C3 Al1 C1 109.79(14) . . ?
C2 Al1 C1 112.74(12) . . ?
N1 Al1 Y1 54.10(7) . . ?
C3 Al1 Y1 165.20(10) . . ?
C2 Al1 Y1 72.27(8) . . ?
C1 Al1 Y1 63.63(9) . . ?
C5 N1 Al1 118.32(18) . . ?
C5 N1 Y1 123.61(16) . . ?
Al1 N1 Y1 87.68(9) . . ?
C5 N1 H1N 108.3(19) . . ?
Al1 N1 H1N 116.8(19) . . ?
Y1 N1 H1N 100.3(19) . . ?
C35 O1 C32 108.6(2) . . ?
C35 O1 Y1 126.03(16) . . ?
C32 O1 Y1 125.04(17) . . ?
Al1 C1 Y1 76.70(9) . . ?
Al1 C1 H1A 133.0(18) . . ?
Y1 C1 H1A 58.4(17) . . ?
Al1 C1 H1B 97.4(17) . . ?
Y1 C1 H1B 137.3(16) . . ?
H1A C1 H1B 105.8(18) . . ?
Al1 C1 H1C 101.7(17) . . ?
Y1 C1 H1C 115.2(16) . . ?
H1A C1 H1C 109.3(19) . . ?
H1B C1 H1C 107.5(19) . . ?
C11 C2 Al1 112.59(18) . . ?
C11 C2 H2A 107.9(18) . . ?
Al1 C2 H2A 117.0(17) . . ?
C11 C2 H2B 112.0(17) . . ?
Al1 C2 H2B 113.9(17) . . ?
H2A C2 H2B 91.7(16) . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Y1 C4 H4A 109.5 . . ?
Y1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Y1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.6(2) . . ?
C6 C5 N1 119.7(2) . . ?
C10 C5 N1 120.7(2) . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 C11 114.6(2) . . ?
C5 C6 C11 127.3(2) . . ?
C8 C7 C6 124.1(3) . . ?
C8 C7 H7A 117.9 . . ?
C6 C7 H7A 117.9 . . ?
C7 C8 C9 116.0(2) . . ?
C7 C8 C14 123.6(2) . . ?
C9 C8 C14 120.3(2) . . ?
C10 C9 C8 123.8(3) . . ?
C10 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
C9 C10 C5 118.0(2) . . ?
C9 C10 C18 118.9(2) . . ?
C5 C10 C18 123.0(2) . . ?
C12 C11 C13 107.5(2) . . ?
C12 C11 C2 107.3(2) . . ?
C13 C11 C2 108.0(2) . . ?
C12 C11 C6 107.5(2) . . ?
C13 C11 C6 111.0(2) . . ?
C2 C11 C6 115.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C16 108.0(3) . . ?
C17 C14 C8 110.9(2) . . ?
C16 C14 C8 111.8(2) . . ?
C17 C14 C15 109.2(3) . . ?
C16 C14 C15 108.0(3) . . ?
C8 C14 C15 108.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C21 111.7(2) . . ?
C19 C18 C20 104.8(2) . . ?
C21 C18 C20 105.2(2) . . ?
C19 C18 C10 112.0(2) . . ?
C21 C18 C10 110.7(2) . . ?
C20 C18 C10 112.0(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C22 C23 107.9(2) . . ?
C26 C22 C27 125.4(3) . . ?
C23 C22 C27 126.4(3) . . ?
C26 C22 Y1 74.92(15) . . ?
C23 C22 Y1 74.98(15) . . ?
C27 C22 Y1 121.91(18) . . ?
C24 C23 C22 107.9(2) . . ?
C24 C23 C28 125.5(3) . . ?
C22 C23 C28 126.4(3) . . ?
C24 C23 Y1 75.38(16) . . ?
C22 C23 Y1 74.07(15) . . ?
C28 C23 Y1 121.36(19) . . ?
C23 C24 C25 108.0(2) . . ?
C23 C24 C29 125.2(3) . . ?
C25 C24 C29 126.5(3) . . ?
C23 C24 Y1 73.99(16) . . ?
C25 C24 Y1 75.19(15) . . ?
C29 C24 Y1 121.95(19) . . ?
C26 C25 C24 107.8(3) . . ?
C26 C25 C30 125.0(3) . . ?
C24 C25 C30 126.6(3) . . ?
C26 C25 Y1 73.40(15) . . ?
C24 C25 Y1 74.25(16) . . ?
C30 C25 Y1 125.27(19) . . ?
C22 C26 C25 108.5(2) . . ?
C22 C26 C31 126.0(3) . . ?
C25 C26 C31 124.5(3) . . ?
C22 C26 Y1 74.37(15) . . ?
C25 C26 Y1 76.09(16) . . ?
C31 C26 Y1 125.08(18) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 104.9(2) . . ?
O1 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
O1 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 104.6(3) . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 C33 102.3(3) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
O1 C35 C34 107.2(2) . . ?
O1 C35 H35A 110.3 . . ?
C34 C35 H35A 110.3 . . ?
O1 C35 H35B 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?

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
Al1 N1 C5 C6 40.9(3) . . . . ?
Y1 N1 C5 C6 -66.7(3) . . . . ?
Al1 N1 C5 C10 -140.0(2) . . . . ?
Y1 N1 C5 C10 112.3(2) . . . . ?
C10 C5 C6 C7 -4.8(4) . . . . ?
N1 C5 C6 C7 174.3(2) . . . . ?
C10 C5 C6 C11 171.6(2) . . . . ?
N1 C5 C6 C11 -9.3(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C11 C6 C7 C8 -177.8(2) . . . . ?
C6 C7 C8 C9 4.5(4) . . . . ?
C6 C7 C8 C14 -176.6(3) . . . . ?
C7 C8 C9 C10 -2.4(4) . . . . ?
C14 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C5 -3.0(4) . . . . ?
C8 C9 C10 C18 174.8(2) . . . . ?
C6 C5 C10 C9 6.6(4) . . . . ?
N1 C5 C10 C9 -172.4(2) . . . . ?
C6 C5 C10 C18 -171.1(2) . . . . ?
N1 C5 C10 C18 9.9(4) . . . . ?
Al1 C2 C11 C12 76.1(2) . . . . ?
Al1 C2 C11 C13 -168.27(18) . . . . ?
Al1 C2 C11 C6 -43.6(3) . . . . ?
C7 C6 C11 C12 69.6(3) . . . . ?
C5 C6 C11 C12 -106.9(3) . . . . ?
C7 C6 C11 C13 -47.7(3) . . . . ?
C5 C6 C11 C13 135.8(3) . . . . ?
C7 C6 C11 C2 -170.8(2) . . . . ?
C5 C6 C11 C2 12.7(4) . . . . ?
C7 C8 C14 C17 -125.3(3) . . . . ?
C9 C8 C14 C17 53.6(4) . . . . ?
C7 C8 C14 C16 -4.7(4) . . . . ?
C9 C8 C14 C16 174.2(3) . . . . ?
C7 C8 C14 C15 114.5(3) . . . . ?
C9 C8 C14 C15 -66.6(3) . . . . ?
C9 C10 C18 C19 113.0(3) . . . . ?
C5 C10 C18 C19 -69.3(3) . . . . ?
C9 C10 C18 C21 -121.5(3) . . . . ?
C5 C10 C18 C21 56.2(3) . . . . ?
C9 C10 C18 C20 -4.4(3) . . . . ?
C5 C10 C18 C20 173.3(3) . . . . ?
C26 C22 C23 C24 0.1(3) . . . . ?
C27 C22 C23 C24 -172.8(3) . . . . ?
Y1 C22 C23 C24 68.4(2) . . . . ?
C26 C22 C23 C28 174.2(3) . . . . ?
C27 C22 C23 C28 1.3(5) . . . . ?
Y1 C22 C23 C28 -117.5(3) . . . . ?
C26 C22 C23 Y1 -68.32(18) . . . . ?
C27 C22 C23 Y1 118.8(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C28 C23 C24 C25 -173.6(3) . . . . ?
Y1 C23 C24 C25 68.11(19) . . . . ?
C22 C23 C24 C29 174.3(3) . . . . ?
C28 C23 C24 C29 0.2(5) . . . . ?
Y1 C23 C24 C29 -118.1(3) . . . . ?
C22 C23 C24 Y1 -67.54(19) . . . . ?
C28 C23 C24 Y1 118.3(3) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C29 C24 C25 C26 -174.7(3) . . . . ?
Y1 C24 C25 C26 66.28(19) . . . . ?
C23 C24 C25 C30 170.2(3) . . . . ?
C29 C24 C25 C30 -3.5(5) . . . . ?
Y1 C24 C25 C30 -122.5(3) . . . . ?
C23 C24 C25 Y1 -67.3(2) . . . . ?
C29 C24 C25 Y1 119.0(3) . . . . ?
C23 C22 C26 C25 -0.7(3) . . . . ?
C27 C22 C26 C25 172.2(3) . . . . ?
Y1 C22 C26 C25 -69.10(19) . . . . ?
C23 C22 C26 C31 -169.3(3) . . . . ?
C27 C22 C26 C31 3.6(4) . . . . ?
Y1 C22 C26 C31 122.3(3) . . . . ?
C23 C22 C26 Y1 68.36(19) . . . . ?
C27 C22 C26 Y1 -118.7(3) . . . . ?
C24 C25 C26 C22 1.1(3) . . . . ?
C30 C25 C26 C22 -170.3(3) . . . . ?
Y1 C25 C26 C22 67.95(19) . . . . ?
C24 C25 C26 C31 169.9(3) . . . . ?
C30 C25 C26 C31 -1.5(4) . . . . ?
Y1 C25 C26 C31 -123.2(3) . . . . ?
C24 C25 C26 Y1 -66.85(19) . . . . ?
C30 C25 C26 Y1 121.8(3) . . . . ?
C35 O1 C32 C33 -10.2(3) . . . . ?
Y1 O1 C32 C33 175.73(19) . . . . ?
O1 C32 C33 C34 28.5(3) . . . . ?
C32 C33 C34 C35 -35.3(4) . . . . ?
C32 O1 C35 C34 -12.2(3) . . . . ?
Y1 O1 C35 C34 161.8(2) . . . . ?
C33 C34 C35 O1 29.4(4) . . . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_ds182
_database_code_depnum_ccdc_archive 'CCDC 1055069'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H42 Al2 Lu N'
_chemical_formula_sum            'C26 H42 Al2 Lu N'
_chemical_formula_iupac          ?
_chemical_formula_weight         597.53

_chemical_melting_point          ?

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

_cell_length_a                   9.1367(3)
_cell_length_b                   12.1049(4)
_cell_length_c                   13.2803(4)
_cell_angle_alpha                77.7560(10)
_cell_angle_beta                 81.1370(10)
_cell_angle_gamma                88.0710(10)
_cell_volume                     1418.24(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    301
_cell_measurement_theta_min      2.7902
_cell_measurement_theta_max      33.7215
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.057
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604

_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  multilayer

_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            42194
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             7037
_reflns_number_gt                6786
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0143
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0372
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_number_reflns         7037
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+0.6696P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'

_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3, POV-Ray'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu1 0.30398(2) 0.22644(2) 0.29861(2) 0.01630(3) Uani d . . . 1 . .
Al Al1 0.40245(6) -0.13795(4) 0.26090(4) 0.02493(10) Uani d . . . 1 . .
Al Al2 0.15289(6) 0.24085(5) 0.51513(4) 0.02524(11) Uani d . . . 1 . .
N N1 0.16366(15) 0.20330(11) 0.16439(10) 0.0193(3) Uani d . . . 1 . .
C C1 0.37946(18) 0.36788(13) 0.13193(12) 0.0206(3) Uani d . . . 1 . .
C C2 0.50272(18) 0.29347(14) 0.14419(12) 0.0214(3) Uani d . . . 1 . .
C C3 0.56324(18) 0.31171(14) 0.23160(12) 0.0218(3) Uani d . . . 1 . .
C C4 0.47909(19) 0.39723(14) 0.27260(13) 0.0222(3) Uani d . . . 1 . .
C C5 0.36527(19) 0.43219(13) 0.21065(13) 0.0231(3) Uani d . . . 1 . .
C C6 0.5657(2) 0.21873(17) 0.07143(14) 0.0297(4) Uani d . . . 1 . .
H H6A 0.4882 0.2005 0.0342 0.036 Uiso calc U . R 1 . .
H H6B 0.6031 0.1488 0.1114 0.036 Uiso calc U . R 1 . .
H H6C 0.647 0.258 0.0211 0.036 Uiso calc U . R 1 . .
C C7 0.70160(19) 0.25534(17) 0.26795(15) 0.0296(4) Uani d . . . 1 . .
H H7A 0.6984 0.1743 0.2688 0.036 Uiso calc U . R 1 . .
H H7B 0.7071 0.2662 0.3383 0.036 Uiso calc U . R 1 . .
H H7C 0.789 0.289 0.2203 0.036 Uiso calc U . R 1 . .
C C8 0.5118(2) 0.45140(16) 0.35863(15) 0.0303(4) Uani d . . . 1 . .
H H8A 0.4189 0.4642 0.4024 0.036 Uiso calc U . R 1 . .
H H8B 0.562 0.5238 0.3284 0.036 Uiso calc U . R 1 . .
H H8C 0.576 0.4014 0.4011 0.036 Uiso calc U . R 1 . .
C C9 0.2580(2) 0.52769(16) 0.22095(17) 0.0363(4) Uani d . . . 1 . .
H H9A 0.2208 0.5243 0.2948 0.044 Uiso calc U . R 1 . .
H H9B 0.1749 0.521 0.1839 0.044 Uiso calc U . R 1 . .
H H9C 0.3084 0.6 0.1908 0.044 Uiso calc U . R 1 . .
C C10 0.28055(18) 0.36942(14) 0.05286(13) 0.0226(3) Uani d . . . 1 . .
C C11 0.2895(2) 0.44874(17) -0.03877(15) 0.0325(4) Uani d . . . 1 . .
H H11 0.358 0.5093 -0.0514 0.039 Uiso calc U . R 1 . .
C C12 0.1992(2) 0.44219(19) -0.11452(15) 0.0364(4) Uani d . . . 1 . .
H H12 0.2066 0.4989 -0.1767 0.044 Uiso calc U . R 1 . .
C C13 0.1015(2) 0.35559(18) -0.09950(14) 0.0313(4) Uani d . . . 1 . .
H H13 0.043 0.3512 -0.1518 0.038 Uiso calc U . R 1 . .
C C14 0.08691(18) 0.27215(15) -0.00621(13) 0.0241(3) Uani d . . . 1 . .
C C15 0.17522(17) 0.28067(14) 0.07072(12) 0.0197(3) Uani d . . . 1 . .
C C16 -0.0096(2) 0.17875(16) 0.01342(14) 0.0276(4) Uani d . . . 1 . .
H H16 -0.0686 0.1698 -0.0373 0.033 Uiso calc U . R 1 . .
C C17 -0.0179(2) 0.10161(16) 0.10514(15) 0.0279(4) Uani d . . . 1 . .
H H17 -0.0817 0.0381 0.1189 0.034 Uiso calc U . R 1 . .
C C18 0.06966(19) 0.11773(14) 0.17894(14) 0.0241(3) Uani d . . . 1 . .
H H18 0.0613 0.0643 0.2432 0.029 Uiso calc U . R 1 . .
C C19 0.37597(19) 0.02331(14) 0.29252(13) 0.0241(3) Uani d . . . 1 . .
H H19A 0.3777 0.0791 0.227 0.029 Uiso calc U . R 1 . .
H H19B 0.4568 0.039 0.3282 0.029 Uiso calc U . R 1 . .
H H19C 0.281 0.0278 0.3372 0.029 Uiso calc U . R 1 . .
C C20 0.6127(3) -0.1482(2) 0.19627(19) 0.0436(5) Uani d . . . 1 . .
H H20A 0.6311 -0.0921 0.1306 0.065 Uiso calc U . R 1 . .
H H20B 0.6324 -0.2241 0.1825 0.065 Uiso calc U . R 1 . .
H H20C 0.678 -0.1333 0.2439 0.065 Uiso calc U . R 1 . .
C C21 0.3396(2) -0.25039(16) 0.39335(15) 0.0332(4) Uani d . . . 1 . .
H H21A 0.3165 -0.211 0.4512 0.05 Uiso calc U . R 1 . .
H H21B 0.42 -0.3045 0.407 0.05 Uiso calc U . R 1 . .
H H21C 0.2515 -0.2908 0.3868 0.05 Uiso calc U . R 1 . .
C C22 0.2608(2) -0.13824(16) 0.16055(14) 0.0301(4) Uani d . . . 1 . .
H H22A 0.2877 -0.0783 0.0986 0.045 Uiso calc U . R 1 . .
H H22B 0.1601 -0.125 0.1937 0.045 Uiso calc U . R 1 . .
H H22C 0.2649 -0.2116 0.1401 0.045 Uiso calc U . R 1 . .
C C23 0.05524(19) 0.27857(17) 0.38028(14) 0.0284(4) Uani d . . . 1 . .
H H23A 0.1229 0.3253 0.3241 0.034 Uiso calc U . R 1 . .
H H23B -0.0374 0.32 0.3934 0.034 Uiso calc U . R 1 . .
H H23C 0.0342 0.2083 0.3598 0.034 Uiso calc U . R 1 . .
C C24 0.3639(2) 0.17739(16) 0.48222(13) 0.0263(3) Uani d . . . 1 . .
H H24A 0.415 0.2233 0.4173 0.032 Uiso calc U . R 1 . .
H H24B 0.3573 0.0991 0.4744 0.032 Uiso calc U . R 1 . .
H H24C 0.4192 0.1797 0.5393 0.032 Uiso calc U . R 1 . .
C C25 0.1508(2) 0.37663(19) 0.57423(17) 0.0384(5) Uani d . . . 1 . .
H H25A 0.1927 0.4404 0.52 0.058 Uiso calc U . R 1 . .
H H25B 0.21 0.363 0.6312 0.058 Uiso calc U . R 1 . .
H H25C 0.0486 0.3943 0.601 0.058 Uiso calc U . R 1 . .
C C26 0.0494(2) 0.10558(19) 0.60195(16) 0.0386(5) Uani d . . . 1 . .
H H26A 0.0646 0.043 0.5652 0.058 Uiso calc U . R 1 . .
H H26B -0.0567 0.1217 0.6159 0.058 Uiso calc U . R 1 . .
H H26C 0.0889 0.0847 0.668 0.058 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 N1 . 2.4165(13) ?
Lu1 C23 . 2.4848(17) ?
Lu1 C1 . 2.5116(15) ?
Lu1 C24 . 2.5244(17) ?
Lu1 C2 . 2.5312(15) ?
Lu1 C19 . 2.5386(16) ?
Lu1 C5 . 2.5573(16) ?
Lu1 C3 . 2.5678(15) ?
Lu1 C4 . 2.5890(16) ?
Lu1 Al2 . 3.0296(5) ?
Al1 C20 . 1.991(2) ?
Al1 C22 . 1.9966(19) ?
Al1 C21 . 2.001(2) ?
Al1 C19 . 2.0808(17) ?
Al2 C25 . 1.964(2) ?
Al2 C26 . 1.968(2) ?
Al2 C24 . 2.0688(19) ?
Al2 C23 . 2.0808(19) ?
N1 C18 . 1.331(2) ?
N1 C15 . 1.381(2) ?
C1 C5 . 1.419(2) ?
C1 C2 . 1.425(2) ?
C1 C10 . 1.484(2) ?
C2 C3 . 1.420(2) ?
C2 C6 . 1.499(2) ?
C3 C4 . 1.420(2) ?
C3 C7 . 1.512(2) ?
C4 C5 . 1.423(2) ?
C4 C8 . 1.504(2) ?
C5 C9 . 1.505(2) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.374(2) ?
C10 C15 . 1.424(2) ?
C11 C12 . 1.412(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.362(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.414(3) ?
C13 H13 . 0.95 ?
C14 C16 . 1.413(3) ?
C14 C15 . 1.418(2) ?
C16 C17 . 1.362(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.404(2) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Lu1 C23 . . 81.33(5) ?
N1 Lu1 C1 . . 68.41(5) ?
C23 Lu1 C1 . . 108.85(6) ?
N1 Lu1 C24 . . 152.55(5) ?
C23 Lu1 C24 . . 85.33(6) ?
C1 Lu1 C24 . . 138.96(6) ?
N1 Lu1 C2 . . 82.77(5) ?
C23 Lu1 C2 . . 141.60(6) ?
C1 Lu1 C2 . . 32.84(5) ?
C24 Lu1 C2 . . 121.34(5) ?
N1 Lu1 C19 . . 81.95(5) ?
C23 Lu1 C19 . . 122.30(6) ?
C1 Lu1 C19 . . 115.10(5) ?
C24 Lu1 C19 . . 85.14(6) ?
C2 Lu1 C19 . . 89.48(5) ?
N1 Lu1 C5 . . 92.24(5) ?
C23 Lu1 C5 . . 92.05(6) ?
C1 Lu1 C5 . . 32.49(5) ?
C24 Lu1 C5 . . 112.20(6) ?
C2 Lu1 C5 . . 53.91(5) ?
C19 Lu1 C5 . . 143.40(6) ?
N1 Lu1 C3 . . 114.96(5) ?
C23 Lu1 C3 . . 140.17(6) ?
C1 Lu1 C3 . . 53.67(5) ?
C24 Lu1 C3 . . 90.48(5) ?
C2 Lu1 C3 . . 32.33(5) ?
C19 Lu1 C3 . . 96.65(5) ?
C5 Lu1 C3 . . 53.28(5) ?
N1 Lu1 C4 . . 121.31(5) ?
C23 Lu1 C4 . . 108.23(6) ?
C1 Lu1 C4 . . 53.48(5) ?
C24 Lu1 C4 . . 85.65(6) ?
C2 Lu1 C4 . . 53.48(5) ?
C19 Lu1 C4 . . 127.49(6) ?
C5 Lu1 C4 . . 32.09(5) ?
C3 Lu1 C4 . . 31.96(5) ?
N1 Lu1 Al2 . . 121.49(3) ?
C23 Lu1 Al2 . . 42.93(4) ?
C1 Lu1 Al2 . . 134.73(4) ?
C24 Lu1 Al2 . . 42.53(4) ?
C2 Lu1 Al2 . . 149.83(4) ?
C19 Lu1 Al2 . . 110.12(4) ?
C5 Lu1 Al2 . . 103.72(4) ?
C3 Lu1 Al2 . . 119.64(4) ?
C4 Lu1 Al2 . . 96.57(4) ?
C20 Al1 C22 . . 112.56(10) ?
C20 Al1 C21 . . 115.78(10) ?
C22 Al1 C21 . . 110.31(9) ?
C20 Al1 C19 . . 106.11(9) ?
C22 Al1 C19 . . 102.85(7) ?
C21 Al1 C19 . . 108.22(8) ?
C25 Al2 C26 . . 117.89(9) ?
C25 Al2 C24 . . 112.90(9) ?
C26 Al2 C24 . . 101.05(9) ?
C25 Al2 C23 . . 109.12(9) ?
C26 Al2 C23 . . 105.56(9) ?
C24 Al2 C23 . . 109.79(7) ?
C25 Al2 Lu1 . . 124.25(7) ?
C26 Al2 Lu1 . . 117.85(7) ?
C24 Al2 Lu1 . . 55.58(5) ?
C23 Al2 Lu1 . . 54.43(5) ?
C18 N1 C15 . . 117.63(14) ?
C18 N1 Lu1 . . 121.43(11) ?
C15 N1 Lu1 . . 120.92(10) ?
C5 C1 C2 . . 108.40(14) ?
C5 C1 C10 . . 127.57(15) ?
C2 C1 C10 . . 123.94(15) ?
C5 C1 Lu1 . . 75.53(9) ?
C2 C1 Lu1 . . 74.34(9) ?
C10 C1 Lu1 . . 113.53(10) ?
C3 C2 C1 . . 107.41(14) ?
C3 C2 C6 . . 126.40(15) ?
C1 C2 C6 . . 125.92(15) ?
C3 C2 Lu1 . . 75.25(9) ?
C1 C2 Lu1 . . 72.83(9) ?
C6 C2 Lu1 . . 122.30(11) ?
C4 C3 C2 . . 108.46(15) ?
C4 C3 C7 . . 126.52(15) ?
C2 C3 C7 . . 124.85(15) ?
C4 C3 Lu1 . . 74.84(9) ?
C2 C3 Lu1 . . 72.41(9) ?
C7 C3 Lu1 . . 122.52(11) ?
C3 C4 C5 . . 107.91(15) ?
C3 C4 C8 . . 126.86(16) ?
C5 C4 C8 . . 124.94(16) ?
C3 C4 Lu1 . . 73.20(9) ?
C5 C4 Lu1 . . 72.73(9) ?
C8 C4 Lu1 . . 124.67(11) ?
C1 C5 C4 . . 107.83(15) ?
C1 C5 C9 . . 126.08(16) ?
C4 C5 C9 . . 125.87(16) ?
C1 C5 Lu1 . . 71.98(9) ?
C4 C5 Lu1 . . 75.18(9) ?
C9 C5 Lu1 . . 122.78(12) ?
C2 C6 H6A . . 109.5 ?
C2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C3 C7 H7A . . 109.5 ?
C3 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C5 C9 H9A . . 109.5 ?
C5 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C5 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 118.18(16) ?
C11 C10 C1 . . 123.65(15) ?
C15 C10 C1 . . 118.10(14) ?
C10 C11 C12 . . 121.40(17) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C13 C12 C11 . . 120.78(17) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C14 . . 120.13(17) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C16 C14 C13 . . 123.09(16) ?
C16 C14 C15 . . 118.03(16) ?
C13 C14 C15 . . 118.86(16) ?
N1 C15 C14 . . 121.59(15) ?
N1 C15 C10 . . 117.83(14) ?
C14 C15 C10 . . 120.58(15) ?
C17 C16 C14 . . 119.89(16) ?
C17 C16 H16 . . 120.1 ?
C14 C16 H16 . . 120.1 ?
C16 C17 C18 . . 118.76(16) ?
C16 C17 H17 . . 120.6 ?
C18 C17 H17 . . 120.6 ?
N1 C18 C17 . . 124.05(16) ?
N1 C18 H18 . . 118.0 ?
C17 C18 H18 . . 118.0 ?
Al1 C19 Lu1 . . 166.51(9) ?
Al1 C19 H19A . . 109.5 ?
Lu1 C19 H19A . . 60.8 ?
Al1 C19 H19B . . 109.5 ?
Lu1 C19 H19B . . 83.4 ?
H19A C19 H19B . . 109.5 ?
Al1 C19 H19C . . 109.5 ?
Lu1 C19 H19C . . 68.3 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
Al1 C20 H20A . . 109.5 ?
Al1 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
Al1 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
Al1 C21 H21A . . 109.5 ?
Al1 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
Al1 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
Al1 C22 H22A . . 109.5 ?
Al1 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
Al1 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
Al2 C23 Lu1 . . 82.63(6) ?
Al2 C23 H23A . . 109.5 ?
Lu1 C23 H23A . . 52.2 ?
Al2 C23 H23B . . 109.5 ?
Lu1 C23 H23B . . 161.4 ?
H23A C23 H23B . . 109.5 ?
Al2 C23 H23C . . 109.5 ?
Lu1 C23 H23C . . 78.1 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
Al2 C24 Lu1 . . 81.89(6) ?
Al2 C24 H24A . . 109.5 ?
Lu1 C24 H24A . . 47.4 ?
Al2 C24 H24B . . 109.5 ?
Lu1 C24 H24B . . 84.2 ?
H24A C24 H24B . . 109.5 ?
Al2 C24 H24C . . 109.5 ?
Lu1 C24 H24C . . 156.8 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
Al2 C25 H25A . . 109.5 ?
Al2 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
Al2 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
Al2 C26 H26A . . 109.5 ?
Al2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
Al2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 0.57(17) ?
C10 C1 C2 C3 . . . . -176.03(14) ?
Lu1 C1 C2 C3 . . . . -67.91(11) ?
C5 C1 C2 C6 . . . . -173.70(16) ?
C10 C1 C2 C6 . . . . 9.7(2) ?
Lu1 C1 C2 C6 . . . . 117.82(16) ?
C5 C1 C2 Lu1 . . . . 68.48(11) ?
C10 C1 C2 Lu1 . . . . -108.12(14) ?
C1 C2 C3 C4 . . . . -0.47(18) ?
C6 C2 C3 C4 . . . . 173.77(16) ?
Lu1 C2 C3 C4 . . . . -66.74(11) ?
C1 C2 C3 C7 . . . . -175.93(15) ?
C6 C2 C3 C7 . . . . -1.7(3) ?
Lu1 C2 C3 C7 . . . . 117.81(16) ?
C1 C2 C3 Lu1 . . . . 66.27(10) ?
C6 C2 C3 Lu1 . . . . -119.50(17) ?
C2 C3 C4 C5 . . . . 0.19(18) ?
C7 C3 C4 C5 . . . . 175.55(15) ?
Lu1 C3 C4 C5 . . . . -64.95(11) ?
C2 C3 C4 C8 . . . . -173.78(15) ?
C7 C3 C4 C8 . . . . 1.6(3) ?
Lu1 C3 C4 C8 . . . . 121.08(16) ?
C2 C3 C4 Lu1 . . . . 65.14(11) ?
C7 C3 C4 Lu1 . . . . -119.50(16) ?
C2 C1 C5 C4 . . . . -0.46(18) ?
C10 C1 C5 C4 . . . . 175.99(15) ?
Lu1 C1 C5 C4 . . . . 67.23(11) ?
C2 C1 C5 C9 . . . . 174.44(17) ?
C10 C1 C5 C9 . . . . -9.1(3) ?
Lu1 C1 C5 C9 . . . . -117.87(17) ?
C2 C1 C5 Lu1 . . . . -67.68(11) ?
C10 C1 C5 Lu1 . . . . 108.76(16) ?
C3 C4 C5 C1 . . . . 0.16(18) ?
C8 C4 C5 C1 . . . . 174.28(15) ?
Lu1 C4 C5 C1 . . . . -65.09(11) ?
C3 C4 C5 C9 . . . . -174.75(16) ?
C8 C4 C5 C9 . . . . -0.6(3) ?
Lu1 C4 C5 C9 . . . . 119.99(18) ?
C3 C4 C5 Lu1 . . . . 65.26(11) ?
C8 C4 C5 Lu1 . . . . -120.63(16) ?
C5 C1 C10 C11 . . . . 82.4(2) ?
C2 C1 C10 C11 . . . . -101.7(2) ?
Lu1 C1 C10 C11 . . . . 171.86(15) ?
C5 C1 C10 C15 . . . . -100.7(2) ?
C2 C1 C10 C15 . . . . 75.2(2) ?
Lu1 C1 C10 C15 . . . . -11.24(19) ?
C15 C10 C11 C12 . . . . -1.1(3) ?
C1 C10 C11 C12 . . . . 175.80(18) ?
C10 C11 C12 C13 . . . . -1.0(3) ?
C11 C12 C13 C14 . . . . 1.5(3) ?
C12 C13 C14 C16 . . . . -178.49(19) ?
C12 C13 C14 C15 . . . . 0.1(3) ?
C18 N1 C15 C14 . . . . 2.1(2) ?
Lu1 N1 C15 C14 . . . . -176.04(11) ?
C18 N1 C15 C10 . . . . -177.17(15) ?
Lu1 N1 C15 C10 . . . . 4.66(19) ?
C16 C14 C15 N1 . . . . -2.8(2) ?
C13 C14 C15 N1 . . . . 178.51(15) ?
C16 C14 C15 C10 . . . . 176.47(15) ?
C13 C14 C15 C10 . . . . -2.2(2) ?
C11 C10 C15 N1 . . . . -178.02(16) ?
C1 C10 C15 N1 . . . . 4.9(2) ?
C11 C10 C15 C14 . . . . 2.7(2) ?
C1 C10 C15 C14 . . . . -174.40(15) ?
C13 C14 C16 C17 . . . . 180.00(17) ?
C15 C14 C16 C17 . . . . 1.4(3) ?
C14 C16 C17 C18 . . . . 0.6(3) ?
C15 N1 C18 C17 . . . . 0.0(2) ?
Lu1 N1 C18 C17 . . . . 178.13(13) ?
C16 C17 C18 N1 . . . . -1.3(3) ?

####################################################################### 
# 
# 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_ds194
_database_code_depnum_ccdc_archive 'CCDC 1055070'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C39 H56 Al Lu N2'
_chemical_formula_sum            'C39 H56 Al Lu N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         754.80

_chemical_melting_point          ?

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

_cell_length_a                   12.1090(3)
_cell_length_b                   13.6700(3)
_cell_length_c                   13.7168(3)
_cell_angle_alpha                105.1910(10)
_cell_angle_beta                 113.6950(10)
_cell_angle_gamma                106.4890(10)
_cell_volume                     1801.47(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      4.4084
_cell_measurement_theta_max      31.2112
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776

_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.77

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            47618
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
# start Validation Reply Form
_vrf_PLAT414_ds194               
;
PROBLEM: Short Intra D-H..H-X       H1N    ..  H30B    ..       1.89 Ang.  
RESPONSE: the position of H1N is refinded from the fourier map and hydrogen
          H30b is part of a methyl group where hydrogens were included using
		  a riding model
;
# end Validation Reply Form




_reflns_number_total             8927
_reflns_number_gt                8244
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0420
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         8927
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+0.8892P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep3, POV-Ray'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2 0.12059(18) 0.60673(15) 0.80646(16) 0.0147(3) Uani d . . . 1 . .
C C3 0.25094(18) 0.62814(15) 0.82510(17) 0.0175(4) Uani d . . . 1 . .
C C4 0.27706(19) 0.64302(16) 0.73731(18) 0.0203(4) Uani d . . . 1 . .
H H4 0.363 0.6569 0.7469 0.024 Uiso calc U . R 1 . .
C C5 0.1781(2) 0.63741(17) 0.63838(18) 0.0205(4) Uani d . . . 1 . .
H H5 0.193 0.6439 0.577 0.025 Uiso calc U . R 1 . .
C C6 0.05421(19) 0.62187(15) 0.62920(16) 0.0174(4) Uani d . . . 1 . .
H H6 -0.0127 0.6207 0.5613 0.021 Uiso calc U . R 1 . .
C C7 0.34847(19) 0.63508(17) 0.93165(18) 0.0223(4) Uani d . . . 1 . .
H H7 0.4368 0.6505 0.9468 0.027 Uiso calc U . R 1 . .
C C8 0.3153(2) 0.61961(17) 1.01220(18) 0.0236(4) Uani d . . . 1 . .
H H8 0.3822 0.6274 1.0846 0.028 Uiso calc U . R 1 . .
C C9 0.18359(19) 0.59228(17) 0.99008(17) 0.0209(4) Uani d . . . 1 . .
H H9 0.1625 0.579 1.0464 0.025 Uiso calc U . R 1 . .
C C10 0.08506(18) 0.58457(15) 0.88831(16) 0.0156(3) Uani d . . . 1 . .
C C11 -0.05562(18) 0.55366(15) 0.85873(16) 0.0151(3) Uani d . . . 1 . .
C C12 -0.10141(19) 0.61912(16) 0.91763(16) 0.0172(4) Uani d . . . 1 . .
C C13 -0.0157(2) 0.71880(17) 1.03632(17) 0.0234(4) Uani d . . . 1 . .
H H13A -0.0514 0.7748 1.0362 0.035 Uiso calc U . R 1 . .
H H13B 0.0766 0.7527 1.0532 0.035 Uiso calc U . R 1 . .
H H13C -0.0165 0.6939 1.0969 0.035 Uiso calc U . R 1 . .
C C14 -0.24387(19) 0.56381(16) 0.85213(17) 0.0188(4) Uani d . . . 1 . .
C C15 -0.28609(18) 0.46281(16) 0.75564(17) 0.0182(4) Uani d . . . 1 . .
C C16 -0.4278(2) 0.37223(18) 0.67107(19) 0.0265(4) Uani d . . . 1 . .
H H16A -0.4501 0.3204 0.7052 0.04 Uiso calc U . R 1 . .
H H16B -0.4357 0.3303 0.5968 0.04 Uiso calc U . R 1 . .
H H16C -0.4898 0.407 0.6562 0.04 Uiso calc U . R 1 . .
C C17 -0.17002(18) 0.45633(15) 0.75908(16) 0.0162(4) Uani d . . . 1 . .
C C18 -0.1679(2) 0.36013(16) 0.67736(17) 0.0220(4) Uani d . . . 1 . .
H H18A -0.1864 0.2961 0.6977 0.033 Uiso calc U . R 1 . .
H H18B -0.0793 0.3841 0.6851 0.033 Uiso calc U . R 1 . .
H H18C -0.2366 0.3374 0.596 0.033 Uiso calc U . R 1 . .
C C19 -0.3325(2) 0.5996(2) 0.8900(2) 0.0281(5) Uani d . . . 1 . .
H H19A -0.4238 0.5652 0.8219 0.042 Uiso calc U . R 1 . .
H H19B -0.2969 0.682 0.9223 0.042 Uiso calc U . R 1 . .
H H19C -0.3344 0.5749 0.9505 0.042 Uiso calc U . R 1 . .
C C20 -0.32301(18) 0.73376(17) 0.70996(18) 0.0172(4) Uani d . . . 1 . .
C C21 0.01045(18) 0.87444(16) 0.87940(16) 0.0160(3) Uani d . . . 1 . .
C C22 0.14078(17) 0.93347(15) 0.88058(15) 0.0145(3) Uani d . . . 1 . .
C C23 0.13065(17) 0.89662(15) 0.75890(15) 0.0135(3) Uani d . . . 1 . .
C C24 0.25219(17) 0.94045(15) 0.76291(16) 0.0159(4) Uani d . . . 1 . .
H H24 0.3323 0.9813 0.838 0.019 Uiso calc U . R 1 . .
C C25 0.26351(17) 0.92827(15) 0.66442(16) 0.0152(3) Uani d . . . 1 . .
C C26 0.14390(17) 0.87520(15) 0.55655(16) 0.0148(3) Uani d . . . 1 . .
H H26 0.1483 0.8694 0.4878 0.018 Uiso calc U . R 1 . .
C C27 0.01707(17) 0.82984(14) 0.54415(15) 0.0134(3) Uani d . . . 1 . .
C C28 -0.10918(17) 0.78100(15) 0.41971(16) 0.0155(3) Uani d . . . 1 . .
C C29 -0.0727(2) 0.81243(19) 0.33326(17) 0.0247(4) Uani d . . . 1 . .
H H29A -0.1549 0.7831 0.2571 0.037 Uiso calc U . R 1 . .
H H29B -0.0139 0.7795 0.3227 0.037 Uiso calc U . R 1 . .
H H29C -0.026 0.8948 0.3649 0.037 Uiso calc U . R 1 . .
C C30 -0.20793(19) 0.83069(17) 0.42333(17) 0.0212(4) Uani d . . . 1 . .
H H30A -0.1618 0.9132 0.4561 0.032 Uiso calc U . R 1 . .
H H30B -0.2407 0.8093 0.4729 0.032 Uiso calc U . R 1 . .
H H30C -0.284 0.8011 0.3433 0.032 Uiso calc U . R 1 . .
C C31 -0.1799(2) 0.65086(16) 0.36432(17) 0.0217(4) Uani d . . . 1 . .
H H31A -0.2572 0.6226 0.2853 0.033 Uiso calc U . R 1 . .
H H31B -0.2106 0.6261 0.4136 0.033 Uiso calc U . R 1 . .
H H31C -0.1167 0.6212 0.3589 0.033 Uiso calc U . R 1 . .
C C32 0.01067(17) 0.83273(14) 0.64625(15) 0.0128(3) Uani d . . . 1 . .
C C33 0.40267(18) 0.97171(16) 0.67792(17) 0.0183(4) Uani d . . . 1 . .
C C34 0.4664(2) 0.89422(18) 0.7107(2) 0.0270(5) Uani d . . . 1 . .
H H34A 0.4131 0.8183 0.6456 0.041 Uiso calc U . R 1 . .
H H34B 0.4686 0.8905 0.7818 0.041 Uiso calc U . R 1 . .
H H34C 0.5582 0.9243 0.7255 0.041 Uiso calc U . R 1 . .
C C35 0.3967(2) 0.9737(2) 0.56554(19) 0.0311(5) Uani d . . . 1 . .
H H35A 0.488 1.0037 0.5792 0.047 Uiso calc U . R 1 . .
H H35B 0.3547 1.022 0.5428 0.047 Uiso calc U . R 1 . .
H H35C 0.3436 0.8969 0.5023 0.047 Uiso calc U . R 1 . .
C C36 0.49383(19) 1.09272(17) 0.77572(18) 0.0227(4) Uani d . . . 1 . .
H H36A 0.5816 1.1194 0.782 0.034 Uiso calc U . R 1 . .
H H36B 0.5054 1.0935 0.8509 0.034 Uiso calc U . R 1 . .
H H36C 0.4526 1.1424 0.7566 0.034 Uiso calc U . R 1 . .
C C37 0.1794(2) 1.06099(16) 0.92706(17) 0.0208(4) Uani d . . . 1 . .
H H37A 0.188 1.0884 1.0045 0.031 Uiso calc U . R 1 . .
H H37B 0.1095 1.0741 0.8721 0.031 Uiso calc U . R 1 . .
H H37C 0.2652 1.1015 0.9341 0.031 Uiso calc U . R 1 . .
C C38 0.25307(19) 0.91633(18) 0.96913(17) 0.0207(4) Uani d . . . 1 . .
H H38A 0.3396 0.9629 0.9809 0.031 Uiso calc U . R 1 . .
H H38B 0.2347 0.8367 0.9382 0.031 Uiso calc U . R 1 . .
H H38C 0.2562 0.9386 1.0445 0.031 Uiso calc U . R 1 . .
C C39 -0.18597(19) 0.98293(17) 0.72388(18) 0.0209(4) Uani d . . . 1 . .
H H39A -0.1152 1.0306 0.7162 0.031 Uiso calc U . R 1 . .
H H39B -0.1855 1.0273 0.793 0.031 Uiso calc U . R 1 . .
H H39C -0.2734 0.9551 0.6531 0.031 Uiso calc U . R 1 . .
C C40 -0.32598(19) 0.50119(16) 0.51560(16) 0.0198(4) Uani d . . . 1 . .
H H40A -0.2814 0.4755 0.4756 0.03 Uiso calc U . R 1 . .
H H40B -0.374 0.5389 0.4761 0.03 Uiso calc U . R 1 . .
H H40C -0.3899 0.4362 0.5129 0.03 Uiso calc U . R 1 . .
N N1 -0.11301(15) 0.77124(13) 0.63755(14) 0.0131(3) Uani d . . . 1 . .
H H1N -0.172(2) 0.7368(18) 0.566(2) 0.015(5) Uiso d . . . 1 . .
N N2 0.02493(15) 0.60865(13) 0.70956(13) 0.0147(3) Uani d . . . 1 . .
Al Al1 -0.15340(5) 0.85437(5) 0.74251(5) 0.01405(11) Uani d . . . 1 . .
Lu Lu1 -0.16542(2) 0.62758(2) 0.71155(2) 0.01273(3) Uani d . . . 1 . .
H H201 -0.354(2) 0.659(2) 0.7002(19) 0.019 Uiso d U . . 1 . .
H H202 -0.337(2) 0.7666(19) 0.768(2) 0.019 Uiso d U . . 1 . .
H H203 -0.389(2) 0.7304(18) 0.636(2) 0.019 Uiso d U . . 1 . .
H H211 0.007(2) 0.8032(19) 0.8809(19) 0.019 Uiso d U . . 1 . .
H H212 0.022(2) 0.9152(19) 0.952(2) 0.019 Uiso d U . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N2 . 1.381(2) ?
C2 C3 . 1.420(2) ?
C2 C10 . 1.425(3) ?
C3 C4 . 1.411(3) ?
C3 C7 . 1.420(3) ?
C4 C5 . 1.368(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.401(3) ?
C5 H5 . 0.95 ?
C6 N2 . 1.325(2) ?
C6 H6 . 0.95 ?
C7 C8 . 1.363(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.410(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.377(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.480(2) ?
C11 C12 . 1.423(3) ?
C11 C17 . 1.427(3) ?
C11 Lu1 . 2.5572(18) ?
C12 C14 . 1.419(3) ?
C12 C13 . 1.504(3) ?
C12 Lu1 . 2.6582(18) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C15 . 1.420(3) ?
C14 C19 . 1.508(3) ?
C14 Lu1 . 2.6951(19) ?
C15 C17 . 1.416(3) ?
C15 C16 . 1.505(3) ?
C15 Lu1 . 2.6703(18) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.502(3) ?
C17 Lu1 . 2.5814(18) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 Al1 . 2.023(2) ?
C20 Lu1 . 2.7025(19) ?
C20 H201 . 0.94(2) ?
C20 H202 . 0.91(2) ?
C20 H203 . 0.98(2) ?
C21 C22 . 1.547(2) ?
C21 Al1 . 1.9911(19) ?
C21 H211 . 0.97(2) ?
C21 H212 . 0.94(2) ?
C22 C37 . 1.542(3) ?
C22 C38 . 1.543(3) ?
C22 C23 . 1.554(2) ?
C23 C24 . 1.395(2) ?
C23 C32 . 1.424(2) ?
C24 C25 . 1.384(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.390(2) ?
C25 C33 . 1.533(2) ?
C26 C27 . 1.402(2) ?
C26 H26 . 0.95 ?
C27 C32 . 1.425(2) ?
C27 C28 . 1.556(2) ?
C28 C29 . 1.538(3) ?
C28 C31 . 1.542(3) ?
C28 C30 . 1.544(3) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 N1 . 1.433(2) ?
C33 C35 . 1.522(3) ?
C33 C34 . 1.534(3) ?
C33 C36 . 1.538(3) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 Al1 . 1.964(2) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 Lu1 . 2.3343(18) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
N1 Al1 . 1.9046(16) ?
N1 Lu1 . 2.4787(15) ?
N1 H1N . 0.84(2) ?
N2 Lu1 . 2.4014(15) ?
Al1 Lu1 . 2.9694(6) ?
Lu1 H201 . 2.39(2) ?
Lu1 H211 . 2.42(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C2 C3 . . 121.13(17) ?
N2 C2 C10 . . 117.83(16) ?
C3 C2 C10 . . 121.03(16) ?
C4 C3 C7 . . 123.52(18) ?
C4 C3 C2 . . 118.10(17) ?
C7 C3 C2 . . 118.38(18) ?
C5 C4 C3 . . 119.70(18) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 118.81(18) ?
C4 C5 H5 . . 120.6 ?
C6 C5 H5 . . 120.6 ?
N2 C6 C5 . . 123.87(17) ?
N2 C6 H6 . . 118.1 ?
C5 C6 H6 . . 118.1 ?
C8 C7 C3 . . 119.98(18) ?
C8 C7 H7 . . 120.0 ?
C3 C7 H7 . . 120.0 ?
C7 C8 C9 . . 121.22(18) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
C10 C9 C8 . . 121.21(19) ?
C10 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
C9 C10 C2 . . 117.98(17) ?
C9 C10 C11 . . 123.78(17) ?
C2 C10 C11 . . 118.24(16) ?
C12 C11 C17 . . 108.29(16) ?
C12 C11 C10 . . 126.48(17) ?
C17 C11 C10 . . 125.04(16) ?
C12 C11 Lu1 . . 78.13(10) ?
C17 C11 Lu1 . . 74.81(10) ?
C10 C11 Lu1 . . 109.62(12) ?
C14 C12 C11 . . 107.41(16) ?
C14 C12 C13 . . 125.75(18) ?
C11 C12 C13 . . 126.29(17) ?
C14 C12 Lu1 . . 76.07(11) ?
C11 C12 Lu1 . . 70.29(10) ?
C13 C12 Lu1 . . 125.78(13) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 C15 . . 108.51(16) ?
C12 C14 C19 . . 124.59(19) ?
C15 C14 C19 . . 126.39(18) ?
C12 C14 Lu1 . . 73.20(10) ?
C15 C14 Lu1 . . 73.69(11) ?
C19 C14 Lu1 . . 125.54(13) ?
C17 C15 C14 . . 108.04(16) ?
C17 C15 C16 . . 125.25(18) ?
C14 C15 C16 . . 126.46(18) ?
C17 C15 Lu1 . . 70.92(10) ?
C14 C15 Lu1 . . 75.62(11) ?
C16 C15 Lu1 . . 123.73(13) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 C11 . . 107.71(16) ?
C15 C17 C18 . . 125.93(17) ?
C11 C17 C18 . . 126.24(17) ?
C15 C17 Lu1 . . 77.85(11) ?
C11 C17 Lu1 . . 72.95(10) ?
C18 C17 Lu1 . . 118.46(12) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
Al1 C20 Lu1 . . 76.36(6) ?
Al1 C20 H201 . . 137.1(14) ?
Lu1 C20 H201 . . 60.9(13) ?
Al1 C20 H202 . . 104.4(14) ?
Lu1 C20 H202 . . 130.2(14) ?
H201 C20 H202 . . 101.3(19) ?
Al1 C20 H203 . . 100.0(13) ?
Lu1 C20 H203 . . 121.4(13) ?
H201 C20 H203 . . 104.1(18) ?
H202 C20 H203 . . 107.8(19) ?
C22 C21 Al1 . . 113.01(12) ?
C22 C21 H211 . . 106.1(13) ?
Al1 C21 H211 . . 112.4(13) ?
C22 C21 H212 . . 107.8(14) ?
Al1 C21 H212 . . 113.1(13) ?
H211 C21 H212 . . 103.8(19) ?
C37 C22 C38 . . 107.91(15) ?
C37 C22 C21 . . 107.51(15) ?
C38 C22 C21 . . 107.93(15) ?
C37 C22 C23 . . 106.50(15) ?
C38 C22 C23 . . 111.02(15) ?
C21 C22 C23 . . 115.67(14) ?
C24 C23 C32 . . 118.02(16) ?
C24 C23 C22 . . 115.01(15) ?
C32 C23 C22 . . 126.69(16) ?
C25 C24 C23 . . 124.18(16) ?
C25 C24 H24 . . 117.9 ?
C23 C24 H24 . . 117.9 ?
C24 C25 C26 . . 116.38(16) ?
C24 C25 C33 . . 120.02(16) ?
C26 C25 C33 . . 123.60(17) ?
C25 C26 C27 . . 123.30(17) ?
C25 C26 H26 . . 118.4 ?
C27 C26 H26 . . 118.4 ?
C26 C27 C32 . . 118.34(15) ?
C26 C27 C28 . . 118.08(16) ?
C32 C27 C28 . . 123.57(15) ?
C29 C28 C31 . . 106.01(16) ?
C29 C28 C30 . . 104.82(15) ?
C31 C28 C30 . . 110.94(15) ?
C29 C28 C27 . . 111.85(15) ?
C31 C28 C27 . . 111.41(15) ?
C30 C28 C27 . . 111.49(15) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C28 C31 H31A . . 109.5 ?
C28 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C28 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C23 C32 C27 . . 118.97(16) ?
C23 C32 N1 . . 119.63(16) ?
C27 C32 N1 . . 121.39(15) ?
C35 C33 C25 . . 112.59(15) ?
C35 C33 C34 . . 108.62(18) ?
C25 C33 C34 . . 108.62(16) ?
C35 C33 C36 . . 107.28(17) ?
C25 C33 C36 . . 110.72(16) ?
C34 C33 C36 . . 108.94(16) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C22 C37 H37A . . 109.5 ?
C22 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C22 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C22 C38 H38A . . 109.5 ?
C22 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C22 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
Al1 C39 H39A . . 109.5 ?
Al1 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
Al1 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
Lu1 C40 H40A . . 109.5 ?
Lu1 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
Lu1 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C32 N1 Al1 . . 115.33(11) ?
C32 N1 Lu1 . . 129.03(11) ?
Al1 N1 Lu1 . . 84.20(6) ?
C32 N1 H1N . . 107.3(15) ?
Al1 N1 H1N . . 117.7(15) ?
Lu1 N1 H1N . . 102.4(15) ?
C6 N2 C2 . . 118.13(16) ?
C6 N2 Lu1 . . 121.45(12) ?
C2 N2 Lu1 . . 119.13(12) ?
N1 Al1 C39 . . 118.50(8) ?
N1 Al1 C21 . . 90.02(7) ?
C39 Al1 C21 . . 122.21(9) ?
N1 Al1 C20 . . 101.64(8) ?
C39 Al1 C20 . . 109.41(8) ?
C21 Al1 C20 . . 112.29(8) ?
N1 Al1 Lu1 . . 56.15(5) ?
C39 Al1 Lu1 . . 165.71(7) ?
C21 Al1 Lu1 . . 72.02(6) ?
C20 Al1 Lu1 . . 62.19(6) ?
C40 Lu1 N2 . . 97.17(6) ?
C40 Lu1 N1 . . 86.91(6) ?
N2 Lu1 N1 . . 83.86(5) ?
C40 Lu1 C11 . . 119.67(6) ?
N2 Lu1 C11 . . 67.96(5) ?
N1 Lu1 C11 . . 142.50(5) ?
C40 Lu1 C17 . . 88.32(6) ?
N2 Lu1 C17 . . 76.85(5) ?
N1 Lu1 C17 . . 159.38(6) ?
C11 Lu1 C17 . . 32.24(6) ?
C40 Lu1 C12 . . 134.44(6) ?
N2 Lu1 C12 . . 94.92(5) ?
N1 Lu1 C12 . . 138.12(5) ?
C11 Lu1 C12 . . 31.58(6) ?
C17 Lu1 C12 . . 52.28(6) ?
C40 Lu1 C15 . . 83.28(6) ?
N2 Lu1 C15 . . 108.05(5) ?
N1 Lu1 C15 . . 165.39(5) ?
C11 Lu1 C15 . . 52.05(6) ?
C17 Lu1 C15 . . 31.23(6) ?
C12 Lu1 C15 . . 51.24(6) ?
C40 Lu1 C14 . . 108.89(7) ?
N2 Lu1 C14 . . 119.51(5) ?
N1 Lu1 C14 . . 148.38(5) ?
C11 Lu1 C14 . . 51.62(6) ?
C17 Lu1 C14 . . 51.51(6) ?
C12 Lu1 C14 . . 30.72(6) ?
C15 Lu1 C14 . . 30.70(6) ?
C40 Lu1 C20 . . 89.45(7) ?
N2 Lu1 C20 . . 154.45(6) ?
N1 Lu1 C20 . . 71.84(5) ?
C11 Lu1 C20 . . 129.08(6) ?
C17 Lu1 C20 . . 128.18(6) ?
C12 Lu1 C20 . . 97.94(6) ?
C15 Lu1 C20 . . 97.20(6) ?
C14 Lu1 C20 . . 80.86(6) ?
C40 Lu1 Al1 . . 107.93(5) ?
N2 Lu1 Al1 . . 113.44(4) ?
N1 Lu1 Al1 . . 39.65(4) ?
C11 Lu1 Al1 . . 132.02(4) ?
C17 Lu1 Al1 . . 158.69(4) ?
C12 Lu1 Al1 . . 106.97(4) ?
C15 Lu1 Al1 . . 134.80(4) ?
C14 Lu1 Al1 . . 108.74(4) ?
C20 Lu1 Al1 . . 41.45(4) ?
C40 Lu1 H201 . . 80.9(5) ?
N2 Lu1 H201 . . 173.3(6) ?
N1 Lu1 H201 . . 89.6(6) ?
C11 Lu1 H201 . . 118.6(6) ?
C17 Lu1 H201 . . 109.4(6) ?
C12 Lu1 H201 . . 91.0(5) ?
C15 Lu1 H201 . . 78.2(6) ?
C14 Lu1 H201 . . 67.1(6) ?
C20 Lu1 H201 . . 20.0(6) ?
Al1 Lu1 H201 . . 61.5(6) ?
C40 Lu1 H211 . . 159.5(5) ?
N2 Lu1 H211 . . 82.5(5) ?
N1 Lu1 H211 . . 72.6(5) ?
C11 Lu1 H211 . . 79.4(5) ?
C17 Lu1 H211 . . 111.4(5) ?
C12 Lu1 H211 . . 65.7(5) ?
C15 Lu1 H211 . . 116.5(5) ?
C14 Lu1 H211 . . 88.7(5) ?
C20 Lu1 H211 . . 82.8(5) ?
Al1 Lu1 H211 . . 54.7(5) ?
H201 Lu1 H211 . . 97.0(8) ?

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

data_ds200
_database_code_depnum_ccdc_archive 'CCDC 1055071'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H26 Al N'
_chemical_formula_weight         223.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   6.8749(3)
_cell_length_b                   19.6763(8)
_cell_length_c                   12.1047(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.608(2)
_cell_angle_gamma                90
_cell_volume                     1347.70(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      5.82
_cell_measurement_theta_max      56.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9585
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25216
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         27.091
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2949
_reflns_number_gt                2728
_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.
 
 The molecule shows a disorder in the adamantyl structure, which may cause the
 B-Alert ' Ueq(max)/Ueq(min) Ratio' and the 'Short Inter XH3 .. XHn'.
 The Crystal shows also twinning. The structure was refined in P21/c, but we
 found a twinning which fakes an orthorhombic crystal system.
 The twinning matrix is -1 0 0 0 -1 0 2 0 1 and the two individuum
 show 1:1 ration.
;

_computing_data_collection       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.4266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2949
_refine_ls_number_parameters     229
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.095
_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
Al1 Al 0.81489(9) 0.20880(2) 0.25628(6) 0.01841(14) Uani 1 1 d . . . . .
N1 N 0.7261(3) 0.30677(6) 0.26066(18) 0.0230(3) Uani 1 1 d . . . . .
H1A H 0.5586 0.3114 0.1842 0.028 Uiso 1 1 calc R U . . .
H1B H 0.7284 0.3109 0.3429 0.028 Uiso 1 1 calc R U . . .
C1 C 0.8492(3) 0.36955(7) 0.25725(19) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.7563(5) 0.38462(12) 0.1153(2) 0.0188(6) Uani 0.723(4) 1 d . . P A 1
H2A H 0.5831 0.3914 0.0630 0.023 Uiso 0.723(4) 1 calc R U P A 1
H2B H 0.7885 0.3458 0.0758 0.023 Uiso 0.723(4) 1 calc R U P A 1
C3 C 0.8008(4) 0.43002(11) 0.3212(2) 0.0179(6) Uani 0.723(4) 1 d . . P A 1
H3A H 0.6283 0.4370 0.2729 0.022 Uiso 0.723(4) 1 calc R U P A 1
H3B H 0.8656 0.4196 0.4161 0.022 Uiso 0.723(4) 1 calc R U P A 1
C4 C 1.1203(4) 0.35807(12) 0.3421(2) 0.0153(5) Uani 0.723(4) 1 d . . P A 1
H4A H 1.131(5) 0.3181(14) 0.296(3) 0.018 Uiso 0.7226 1 d . U P A 1
H4B H 1.182(5) 0.3491(14) 0.435(3) 0.018 Uiso 0.7226 1 d . U P A 1
C5 C 0.8759(5) 0.44944(16) 0.1084(2) 0.0227(6) Uani 0.723(4) 1 d . U P A 1
H5 H 0.8145 0.4594 0.0128 0.027 Uiso 0.723(4) 1 calc R U P A 1
C6 C 1.1442(6) 0.43745(18) 0.1898(3) 0.0231(7) Uani 0.723(4) 1 d . U P A 1
H6A H 1.1784 0.3987 0.1512 0.028 Uiso 0.723(4) 1 calc R U P A 1
H6B H 1.2232 0.4783 0.1849 0.028 Uiso 0.723(4) 1 calc R U P A 1
C7 C 1.2406(6) 0.42236(17) 0.3365(3) 0.0187(7) Uani 0.723(4) 1 d . U P A 1
H7 H 1.4153 0.4151 0.3890 0.022 Uiso 0.723(4) 1 calc R U P A 1
C8 C 1.1866(5) 0.48307(15) 0.3946(3) 0.0192(5) Uani 0.723(4) 1 d . U P A 1
H8A H 1.2649 0.5243 0.3907 0.023 Uiso 0.723(4) 1 calc R U P A 1
H8B H 1.2493 0.4742 0.4898 0.023 Uiso 0.723(4) 1 calc R U P A 1
C9 C 0.9162(6) 0.49473(18) 0.3133(4) 0.0211(7) Uani 0.723(4) 1 d . U P A 1
H9 H 0.8803 0.5341 0.3513 0.025 Uiso 0.723(4) 1 calc R U P A 1
C10 C 0.8252(8) 0.5089(2) 0.1674(4) 0.0258(9) Uani 0.723(4) 1 d . U P A 1
H10A H 0.6527 0.5173 0.1143 0.031 Uiso 0.723(4) 1 calc R U P A 1
H10B H 0.9026 0.5503 0.1629 0.031 Uiso 0.723(4) 1 calc R U P A 1
C2A C 0.9451(14) 0.3581(4) 0.1639(7) 0.0268(17) Uani 0.277(4) 1 d . . P A 2
H2A1 H 1.0582 0.3198 0.1987 0.032 Uiso 0.277(4) 1 calc R U P A 2
H2A2 H 0.8118 0.3473 0.0709 0.032 Uiso 0.277(4) 1 calc R U P A 2
C3A C 1.0263(14) 0.3851(4) 0.3876(8) 0.033(2) Uani 0.277(4) 1 d . . P A 2
H3A1 H 1.1383 0.3465 0.4282 0.039 Uiso 0.277(4) 1 calc R U P A 2
H3A2 H 0.9577 0.3922 0.4398 0.039 Uiso 0.277(4) 1 calc R U P A 2
C4A C 0.6649(13) 0.4296(4) 0.1787(9) 0.034(2) Uani 0.277(4) 1 d . . P A 2
H4A1 H 0.5524 0.4170 0.0832 0.041 Uiso 0.277(4) 1 calc R U P A 2
H4A2 H 0.5739 0.4378 0.2180 0.041 Uiso 0.277(4) 1 calc R U P A 2
C5A C 0.9047(15) 0.4826(5) 0.1088(8) 0.0280(15) Uani 0.277(4) 1 d . U P A 2
H5A1 H 0.7742 0.4721 0.0150 0.034 Uiso 0.277(4) 1 calc R U P A 2
H5A2 H 0.9872 0.5237 0.1081 0.034 Uiso 0.277(4) 1 calc R U P A 2
C6A C 1.0706(19) 0.4253(6) 0.1655(11) 0.0271(17) Uani 0.277(4) 1 d . U P A 2
H6A1 H 1.1429 0.4185 0.1143 0.033 Uiso 0.277(4) 1 calc R U P A 2
C7A C 1.264(2) 0.4373(6) 0.3139(11) 0.0340(19) Uani 0.277(4) 1 d . U P A 2
H7A1 H 1.3682 0.3969 0.3509 0.041 Uiso 0.277(4) 1 calc R U P A 2
H7A2 H 1.3620 0.4766 0.3225 0.041 Uiso 0.277(4) 1 calc R U P A 2
C8A C 1.1626(17) 0.4509(5) 0.3946(8) 0.0346(17) Uani 0.277(4) 1 d . U P A 2
H8A1 H 1.2911 0.4621 0.4898 0.042 Uiso 0.277(4) 1 calc R U P A 2
C9A C 0.9873(19) 0.5061(6) 0.3335(11) 0.0302(18) Uani 0.277(4) 1 d . U P A 2
H9A1 H 0.9096 0.5099 0.3814 0.036 Uiso 0.277(4) 1 calc R U P A 2
H9A2 H 1.0705 0.5494 0.3458 0.036 Uiso 0.277(4) 1 calc R U P A 2
C10A C 0.805(2) 0.4964(6) 0.1900(11) 0.0256(18) Uani 0.277(4) 1 d . U P A 2
H10C H 0.6962 0.5364 0.1528 0.031 Uiso 0.277(4) 1 calc R U P A 2
C11 C 1.1290(4) 0.19556(10) 0.4280(2) 0.0306(5) Uani 1 1 d . . . . .
H11A H 1.1477 0.1478 0.4551 0.046 Uiso 1 1 calc R U . . .
H11B H 1.1404 0.2242 0.4977 0.046 Uiso 1 1 calc R U . . .
H11C H 1.2537 0.2082 0.4160 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8018(4) 0.19714(10) 0.0901(2) 0.0293(5) Uani 1 1 d . . . . .
H12A H 0.8194 0.1489 0.0774 0.044 Uiso 1 1 calc R U . . .
H12B H 0.9301 0.2231 0.0971 0.044 Uiso 1 1 calc R U . . .
H12C H 0.6496 0.2137 0.0133 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5542(3) 0.16184(8) 0.2511(2) 0.0266(3) Uani 1 1 d . . . . .
H13A H 0.4022 0.1803 0.1774 0.040 Uiso 1 1 calc R U . . .
H13B H 0.5713 0.1690 0.3364 0.040 Uiso 1 1 calc R U . . .
H13C H 0.5604 0.1131 0.2370 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C12 1.976(2) . ?
Al1 C13 1.9855(16) . ?
Al1 C11 1.988(2) . ?
Al1 N1 2.0319(13) . ?
N1 C1 1.5112(17) . ?
C1 C3A 1.372(8) . ?
C1 C2 1.484(3) . ?
C1 C4 1.551(3) . ?
C1 C3 1.555(3) . ?
C1 C4A 1.593(7) . ?
C1 C2A 1.615(7) . ?
C2 C5 1.545(4) . ?
C3 C9 1.531(4) . ?
C4 C7 1.534(4) . ?
C5 C10 1.512(6) . ?
C5 C6 1.538(5) . ?
C6 C7 1.532(5) . ?
C7 C8 1.534(5) . ?
C8 C9 1.549(4) . ?
C9 C10 1.527(6) . ?
C2A C6A 1.572(12) . ?
C3A C8A 1.573(13) . ?
C4A C10A 1.590(13) . ?
C5A C6A 1.468(14) . ?
C5A C10A 1.507(14) . ?
C6A C7A 1.529(15) . ?
C7A C8A 1.514(17) . ?
C8A C9A 1.471(15) . ?
C9A C10A 1.466(16) . ?

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
C12 Al1 C13 113.32(9) . . ?
C12 Al1 C11 116.35(8) . . ?
C13 Al1 C11 113.37(10) . . ?
C12 Al1 N1 107.23(8) . . ?
C13 Al1 N1 99.38(6) . . ?
C11 Al1 N1 105.12(8) . . ?
C1 N1 Al1 126.40(9) . . ?
C3A C1 N1 107.2(3) . . ?
C2 C1 N1 108.39(16) . . ?
C2 C1 C4 111.16(16) . . ?
N1 C1 C4 110.12(13) . . ?
C2 C1 C3 110.50(16) . . ?
N1 C1 C3 109.28(14) . . ?
C4 C1 C3 107.36(17) . . ?
C3A C1 C4A 114.0(5) . . ?
N1 C1 C4A 110.8(3) . . ?
C3A C1 C2A 112.8(4) . . ?
N1 C1 C2A 111.3(3) . . ?
C4A C1 C2A 100.8(4) . . ?
C1 C2 C5 109.58(17) . . ?
C9 C3 C1 109.9(2) . . ?
C7 C4 C1 109.03(19) . . ?
C10 C5 C6 109.3(3) . . ?
C10 C5 C2 109.9(3) . . ?
C6 C5 C2 108.7(3) . . ?
C7 C6 C5 110.1(3) . . ?
C6 C7 C4 108.8(3) . . ?
C6 C7 C8 108.8(3) . . ?
C4 C7 C8 110.2(3) . . ?
C7 C8 C9 109.8(3) . . ?
C10 C9 C3 109.7(3) . . ?
C10 C9 C8 108.5(3) . . ?
C3 C9 C8 108.3(3) . . ?
C5 C10 C9 110.6(3) . . ?
C6A C2A C1 108.3(6) . . ?
C1 C3A C8A 111.0(6) . . ?
C10A C4A C1 108.9(6) . . ?
C6A C5A C10A 110.7(9) . . ?
C5A C6A C7A 110.9(9) . . ?
C5A C6A C2A 111.4(9) . . ?
C7A C6A C2A 104.5(8) . . ?
C8A C7A C6A 111.8(10) . . ?
C9A C8A C7A 110.6(9) . . ?
C9A C8A C3A 106.7(9) . . ?
C7A C8A C3A 107.4(8) . . ?
C10A C9A C8A 113.9(10) . . ?
C9A C10A C5A 113.4(9) . . ?
C9A C10A C4A 106.1(9) . . ?
C5A C10A C4A 105.8(9) . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_ds200b_0m
_database_code_depnum_ccdc_archive 'CCDC 1055072'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H46 Al N2 Y'
_chemical_formula_weight         574.60

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'
Al Al 0.0645 0.0514 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4592(4)
_cell_length_b                   12.2445(5)
_cell_length_c                   14.0256(6)
_cell_angle_alpha                68.379(2)
_cell_angle_beta                 80.3490(10)
_cell_angle_gamma                82.208(2)
_cell_volume                     1483.98(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    131
_cell_measurement_theta_min      5.061
_cell_measurement_theta_max      45.71

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    2.017
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS-focus sealed tube'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'APEX II DUO'
_diffrn_measurement_method       omega/phi
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26039
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7061
_reflns_number_gt                6586
_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       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+1.1549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7061
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
C1 C 0.4863(2) -0.05606(18) 0.32808(16) 0.0213(4) Uani 1 1 d . . . . .
H1 H 0.4648 -0.0309 0.3857 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3955(2) -0.13324(19) 0.31994(16) 0.0230(4) Uani 1 1 d . . . . .
H2 H 0.3168 -0.1606 0.3718 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4224(2) -0.16823(18) 0.23617(16) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.3603 -0.2181 0.2279 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5436(2) -0.12950(17) 0.16170(15) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.5776(2) -0.16116(19) 0.07266(16) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.5173 -0.2093 0.0604 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6969(2) -0.1226(2) 0.00443(16) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.7177 -0.1424 -0.0561 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7896(2) -0.0537(2) 0.02289(16) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.8734 -0.0295 -0.0247 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7613(2) -0.02044(17) 0.10883(15) 0.0173(4) Uani 1 1 d . . . . .
C9 C 0.6334(2) -0.05625(17) 0.17826(14) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.8579(2) 0.05167(17) 0.12923(14) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.9431(2) 0.01455(17) 0.21230(14) 0.0160(4) Uani 1 1 d . . . . .
C12 C 1.0129(2) 0.11346(17) 0.20487(14) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.9715(2) 0.21064(17) 0.11801(15) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.8772(2) 0.17220(18) 0.07055(14) 0.0185(4) Uani 1 1 d . . . . .
C15 C 0.9614(2) -0.10846(18) 0.28918(16) 0.0216(4) Uani 1 1 d . . . . .
H15A H 1.0341 -0.1554 0.2588 0.032 Uiso 1 1 calc R U . . .
H15B H 0.8696 -0.1445 0.3074 0.032 Uiso 1 1 calc R U . . .
H15C H 0.9923 -0.1058 0.3515 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1217(2) 0.11341(19) 0.27183(16) 0.0211(4) Uani 1 1 d . . . . .
H16A H 1.2187 0.0980 0.2394 0.032 Uiso 1 1 calc R U . . .
H16B H 1.1035 0.0519 0.3400 0.032 Uiso 1 1 calc R U . . .
H16C H 1.1139 0.1903 0.2797 0.032 Uiso 1 1 calc R U . . .
C17 C 1.0332(2) 0.32867(19) 0.07213(17) 0.0258(4) Uani 1 1 d . . . . .
H17A H 1.0895 0.3363 0.0050 0.039 Uiso 1 1 calc R U . . .
H17B H 1.0954 0.3353 0.1187 0.039 Uiso 1 1 calc R U . . .
H17C H 0.9547 0.3913 0.0628 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8246(2) 0.2427(2) -0.03133(16) 0.0271(5) Uani 1 1 d . . . . .
H18A H 0.7962 0.3239 -0.0347 0.041 Uiso 1 1 calc R U . . .
H18B H 0.7415 0.2076 -0.0384 0.041 Uiso 1 1 calc R U . . .
H18C H 0.9016 0.2426 -0.0876 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7814(2) 0.06222(19) 0.43218(15) 0.0235(4) Uani 1 1 d . . . . .
H19A H 0.8856 0.0461 0.4329 0.035 Uiso 1 1 calc R U . . .
H19B H 0.7350 -0.0119 0.4653 0.035 Uiso 1 1 calc R U . . .
H19C H 0.7444 0.1155 0.4700 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3520(3) 0.4870(2) 0.2162(2) 0.0371(6) Uani 1 1 d . . . . .
H20A H 0.3358 0.5074 0.2787 0.056 Uiso 1 1 calc R U . . .
H20B H 0.2604 0.4717 0.2016 0.056 Uiso 1 1 calc R U . . .
H20C H 0.3930 0.5525 0.1576 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4363(2) 0.21284(19) 0.37076(17) 0.0251(4) Uani 1 1 d . . . . .
H21A H 0.5203 0.1559 0.3863 0.038 Uiso 1 1 calc R U . . .
H21B H 0.3565 0.1737 0.3643 0.038 Uiso 1 1 calc R U . . .
H21C H 0.4078 0.2442 0.4268 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5013(2) 0.2813(2) 0.12196(18) 0.0278(5) Uani 1 1 d . . . . .
H22A H 0.5439 0.3384 0.0573 0.042 Uiso 1 1 calc R U . . .
H22B H 0.4051 0.2673 0.1138 0.042 Uiso 1 1 calc R U . . .
H22C H 0.5622 0.2070 0.1387 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7383(2) 0.42079(18) 0.29418(16) 0.0199(4) Uani 1 1 d . . . . .
C24 C 0.7345(3) 0.55393(19) 0.23233(18) 0.0266(4) Uani 1 1 d . . . . .
H24A H 0.6348 0.5846 0.2183 0.032 Uiso 1 1 calc R U . . .
H24B H 0.7960 0.5681 0.1651 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8933(2) 0.37558(19) 0.31594(16) 0.0224(4) Uani 1 1 d . . . . .
H25A H 0.9567 0.3879 0.2497 0.027 Uiso 1 1 calc R U . . .
H25B H 0.8974 0.2900 0.3563 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6422(2) 0.4017(2) 0.39786(16) 0.0237(4) Uani 1 1 d . . . . .
H26A H 0.6435 0.3164 0.4392 0.028 Uiso 1 1 calc R U . . .
H26B H 0.5418 0.4313 0.3851 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6955(3) 0.4669(2) 0.45844(18) 0.0297(5) Uani 1 1 d . . . . .
H27 H 0.6320 0.4537 0.5257 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8499(3) 0.4200(2) 0.47923(18) 0.0295(5) Uani 1 1 d . . . . .
H28A H 0.8843 0.4610 0.5190 0.035 Uiso 1 1 calc R U . . .
H28B H 0.8530 0.3347 0.5207 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9473(2) 0.4405(2) 0.37661(18) 0.0257(4) Uani 1 1 d . . . . .
H29 H 1.0483 0.4099 0.3901 0.031 Uiso 1 1 calc R U . . .
C30 C 0.9425(3) 0.5725(2) 0.3121(2) 0.0311(5) Uani 1 1 d . . . . .
H30A H 0.9792 0.6152 0.3494 0.037 Uiso 1 1 calc R U . . .
H30B H 1.0048 0.5854 0.2454 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7880(3) 0.6199(2) 0.2924(2) 0.0313(5) Uani 1 1 d . . . . .
H31 H 0.7852 0.7061 0.2508 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6922(3) 0.5997(2) 0.3950(2) 0.0354(6) Uani 1 1 d . . . . .
H32A H 0.5923 0.6313 0.3824 0.042 Uiso 1 1 calc R U . . .
H32B H 0.7267 0.6416 0.4340 0.042 Uiso 1 1 calc R U . . .
Al3 Al 0.48620(7) 0.34536(6) 0.23747(5) 0.02057(13) Uani 1 1 d . . . . .
N1 N 0.60013(18) -0.01625(15) 0.26033(12) 0.0174(3) Uani 1 1 d . . . . .
N2 N 0.68661(19) 0.35989(15) 0.23434(13) 0.0199(3) Uani 1 1 d . . . . .
H10 H 0.727(3) 0.394(3) 0.169(2) 0.036(8) Uiso 1 1 d . . . . .
Y1 Y 0.73035(2) 0.15225(2) 0.25732(2) 0.01451(7) 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
C1 N1 1.326(3) . ?
C1 C2 1.406(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 C9 1.417(3) . ?
C5 C6 1.364(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(3) . ?
C8 C10 1.480(3) . ?
C9 N1 1.384(2) . ?
C10 C14 1.420(3) . ?
C10 C11 1.428(3) . ?
C10 Y1 2.5887(18) . ?
C11 C12 1.419(3) . ?
C11 C15 1.502(3) . ?
C11 Y1 2.5943(18) . ?
C12 C13 1.421(3) . ?
C12 C16 1.505(3) . ?
C12 Y1 2.6762(18) . ?
C13 C14 1.416(3) . ?
C13 C17 1.504(3) . ?
C13 Y1 2.7295(19) . ?
C14 C18 1.499(3) . ?
C14 Y1 2.6928(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Y1 2.392(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Al3 1.963(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Al3 2.007(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Al3 2.023(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N2 1.482(2) . ?
C23 C25 1.535(3) . ?
C23 C26 1.536(3) . ?
C23 C24 1.538(3) . ?
C24 C31 1.541(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C29 1.539(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.538(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(3) . ?
C27 C32 1.538(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.528(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.529(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.521(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Al3 N2 1.9197(19) . ?
Al3 Y1 3.0417(6) . ?
N1 Y1 2.5265(16) . ?
N2 Y1 2.4279(17) . ?
N2 H10 0.90(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.10(18) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.92(19) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.48(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C9 119.30(18) . . ?
C5 C4 C3 122.73(18) . . ?
C9 C4 C3 117.97(17) . . ?
C6 C5 C4 120.11(19) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.68(18) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.47(19) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 118.14(18) . . ?
C7 C8 C10 122.00(18) . . ?
C9 C8 C10 119.86(16) . . ?
N1 C9 C4 121.72(17) . . ?
N1 C9 C8 118.09(17) . . ?
C4 C9 C8 120.19(17) . . ?
C14 C10 C11 108.31(16) . . ?
C14 C10 C8 125.14(17) . . ?
C11 C10 C8 126.51(17) . . ?
C14 C10 Y1 78.50(11) . . ?
C11 C10 Y1 74.23(10) . . ?
C8 C10 Y1 112.05(12) . . ?
C12 C11 C10 107.33(17) . . ?
C12 C11 C15 126.70(17) . . ?
C10 C11 C15 125.88(17) . . ?
C12 C11 Y1 77.59(11) . . ?
C10 C11 Y1 73.79(10) . . ?
C15 C11 Y1 117.21(12) . . ?
C11 C12 C13 108.36(16) . . ?
C11 C12 C16 125.97(18) . . ?
C13 C12 C16 125.49(18) . . ?
C11 C12 Y1 71.22(10) . . ?
C13 C12 Y1 76.85(11) . . ?
C16 C12 Y1 121.82(12) . . ?
C14 C13 C12 108.14(17) . . ?
C14 C13 C17 124.20(18) . . ?
C12 C13 C17 126.98(18) . . ?
C14 C13 Y1 73.44(11) . . ?
C12 C13 Y1 72.70(11) . . ?
C17 C13 Y1 127.14(13) . . ?
C13 C14 C10 107.85(17) . . ?
C13 C14 C18 125.14(19) . . ?
C10 C14 C18 126.53(18) . . ?
C13 C14 Y1 76.30(11) . . ?
C10 C14 Y1 70.39(10) . . ?
C18 C14 Y1 125.30(14) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Y1 C19 H19A 109.5 . . ?
Y1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Y1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Al3 C20 H20A 109.5 . . ?
Al3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Al3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Al3 C21 H21A 109.5 . . ?
Al3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Al3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Al3 C22 H22A 109.5 . . ?
Al3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Al3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C25 111.01(16) . . ?
N2 C23 C26 110.94(17) . . ?
C25 C23 C26 108.55(17) . . ?
N2 C23 C24 109.59(17) . . ?
C25 C23 C24 108.47(17) . . ?
C26 C23 C24 108.19(17) . . ?
C23 C24 C31 110.90(18) . . ?
C23 C24 H24A 109.5 . . ?
C31 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C31 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C23 C25 C29 110.82(17) . . ?
C23 C25 H25A 109.5 . . ?
C29 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C29 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C23 C26 C27 110.42(18) . . ?
C23 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C32 109.1(2) . . ?
C28 C27 C26 109.46(18) . . ?
C32 C27 C26 109.8(2) . . ?
C28 C27 H27 109.5 . . ?
C32 C27 H27 109.5 . . ?
C26 C27 H27 109.5 . . ?
C29 C28 C27 109.60(19) . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 109.8(2) . . ?
C28 C29 C25 109.20(18) . . ?
C30 C29 C25 108.70(18) . . ?
C28 C29 H29 109.7 . . ?
C30 C29 H29 109.7 . . ?
C25 C29 H29 109.7 . . ?
C31 C30 C29 109.90(19) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 109.7(2) . . ?
C32 C31 C24 109.6(2) . . ?
C30 C31 C24 108.70(19) . . ?
C32 C31 H31 109.6 . . ?
C30 C31 H31 109.6 . . ?
C24 C31 H31 109.6 . . ?
C31 C32 C27 109.49(19) . . ?
C31 C32 H32A 109.8 . . ?
C27 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C27 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
N2 Al3 C20 118.56(10) . . ?
N2 Al3 C21 104.24(9) . . ?
C20 Al3 C21 114.06(11) . . ?
N2 Al3 C22 98.97(9) . . ?
C20 Al3 C22 112.21(11) . . ?
C21 Al3 C22 107.24(10) . . ?
N2 Al3 Y1 52.91(5) . . ?
C20 Al3 Y1 171.14(9) . . ?
C21 Al3 Y1 72.68(7) . . ?
C22 Al3 Y1 69.51(7) . . ?
C1 N1 C9 117.60(17) . . ?
C1 N1 Y1 122.92(13) . . ?
C9 N1 Y1 118.62(12) . . ?
C23 N2 Al3 122.57(13) . . ?
C23 N2 Y1 126.94(12) . . ?
Al3 N2 Y1 87.98(7) . . ?
C23 N2 H10 105.0(19) . . ?
Al3 N2 H10 110.3(19) . . ?
Y1 N2 H10 101.9(19) . . ?
C19 Y1 N2 103.26(7) . . ?
C19 Y1 N1 95.24(7) . . ?
N2 Y1 N1 140.16(6) . . ?
C19 Y1 C10 116.46(7) . . ?
N2 Y1 C10 130.04(6) . . ?
N1 Y1 C10 66.83(6) . . ?
C19 Y1 C11 86.50(7) . . ?
N2 Y1 C11 136.70(6) . . ?
N1 Y1 C11 78.65(6) . . ?
C10 Y1 C11 31.98(6) . . ?
C19 Y1 C12 85.64(7) . . ?
N2 Y1 C12 106.58(6) . . ?
N1 Y1 C12 109.78(5) . . ?
C10 Y1 C12 51.61(6) . . ?
C11 Y1 C12 31.19(6) . . ?
C19 Y1 C14 135.20(7) . . ?
N2 Y1 C14 98.98(6) . . ?
N1 Y1 C14 91.76(6) . . ?
C10 Y1 C14 31.11(6) . . ?
C11 Y1 C14 51.74(6) . . ?
C12 Y1 C14 50.65(6) . . ?
C19 Y1 C13 113.03(7) . . ?
N2 Y1 C13 87.00(6) . . ?
N1 Y1 C13 117.73(5) . . ?
C10 Y1 C13 50.97(6) . . ?
C11 Y1 C13 51.18(6) . . ?
C12 Y1 C13 30.46(6) . . ?
C14 Y1 C13 30.26(6) . . ?
C19 Y1 Al3 111.15(5) . . ?
N2 Y1 Al3 39.10(4) . . ?
N1 Y1 Al3 101.29(4) . . ?
C10 Y1 Al3 131.58(4) . . ?
C11 Y1 Al3 162.18(4) . . ?
C12 Y1 Al3 143.18(4) . . ?
C14 Y1 Al3 110.66(4) . . ?
C13 Y1 Al3 116.09(4) . . ?

_refine_diff_density_max         1.380
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_sqds122
_database_code_depnum_ccdc_archive 'CCDC 1055073'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H142 Al2 N2 Y2'
_chemical_formula_weight         1315.69

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   49.6386(13)
_cell_length_b                   12.3116(3)
_cell_length_c                   35.9711(16)
_cell_angle_alpha                90
_cell_angle_beta                 131.5980(10)
_cell_angle_gamma                90
_cell_volume                     16439.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             5728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.463
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8591
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'APEX II SMART'
_diffrn_measurement_method       omega/phi
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            197428
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         5.109
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16693
_reflns_number_gt                14409
_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.
 
 
  The crystal was a very thin plate and the intensity data for the higher
 resolution were of less quality. It was necessary to cut off the outer sphere.
 We found to hexen molecules in the asymmetric unit and a third could not be
 refined with a disodered model. Therefore we used squeeze to eliminate
 higher peaks, but this led to an A-ALert.

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.343     0.076     0.092      13.5       0.4
         2     0.843     0.576     0.092      13.5       0.4
         3     0.000     0.076     0.250     271.5      23.1
         4     0.500     0.576     0.250     271.5      23.1
         5     0.500     0.985     0.250      15.5      -0.2
         6     1.000     0.485     0.250      15.5      -0.2
         7     0.157     0.576     0.408      13.5       0.2
         8     0.657     0.076     0.408      13.5       0.2
         9     0.343     0.924     0.592      13.5       0.3
        10     0.843     0.424     0.592      13.5       0.3
        11     0.000     0.924     0.750     272.3      24.7
        12     0.500     0.424     0.750     272.3      24.7
        13     0.500     0.015     0.750      14.7      -1.0
        14     1.000     0.515     0.750      14.7      -1.0
        15     0.157     0.424     0.908      13.5       0.4
        16     0.657     0.924     0.908      13.5       0.4
_platon_squeeze_details

 
;
_vrf_PLAT601_sqds122             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        256 Ang3  
RESPONSE: Disordered hexane was eliminated with Platon/Squeeze
;
_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+102.0030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16693
_refine_ls_number_parameters     725
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.029
_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
Y1 Y 0.30090(2) 0.47653(3) 0.46909(2) 0.01979(10) Uani 1 1 d . . . . .
Y2 Y 0.40060(2) 0.81008(3) 0.43407(2) 0.01817(10) Uani 1 1 d . . . . .
N1 N 0.33402(10) 0.4213(3) 0.54599(13) 0.0268(8) Uani 1 1 d D . . . .
N2 N 0.45866(9) 0.8554(3) 0.48785(13) 0.0216(7) Uani 1 1 d D . . . .
Al2 Al 0.29988(3) 0.83635(9) 0.42470(4) 0.0195(2) Uani 1 1 d . . . . .
Al1 Al 0.40549(3) 0.45875(9) 0.49035(5) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.36121(11) 0.4602(3) 0.48379(16) 0.0239(8) Uani 1 1 d . . . . .
H1A H 0.3402 0.4853 0.4505 0.036 Uiso 1 1 calc R U . . .
H1B H 0.3655 0.5093 0.5087 0.036 Uiso 1 1 calc R U . . .
H1C H 0.3567 0.3866 0.4890 0.036 Uiso 1 1 calc R U . . .
C2 C 0.44996(12) 0.4158(4) 0.55773(17) 0.0323(10) Uani 1 1 d . . . . .
H2A H 0.4549 0.4680 0.5821 0.048 Uiso 1 1 calc R U . . .
H2B H 0.4702 0.4148 0.5589 0.048 Uiso 1 1 calc R U . . .
H2C H 0.4468 0.3432 0.5655 0.048 Uiso 1 1 calc R U . . .
C3 C 0.40680(11) 0.6166(3) 0.47359(15) 0.0214(8) Uani 1 1 d . . . . .
H3A H 0.3844 0.6335 0.4399 0.032 Uiso 1 1 calc R U . . .
H3B H 0.4273 0.6267 0.4755 0.032 Uiso 1 1 calc R U . . .
H3C H 0.4094 0.6652 0.4974 0.032 Uiso 1 1 calc R U . . .
C4 C 0.39377(13) 0.3611(3) 0.43716(17) 0.0320(10) Uani 1 1 d . . . . .
H4A H 0.3744 0.3934 0.4046 0.048 Uiso 1 1 calc R U . . .
H4B H 0.3859 0.2904 0.4395 0.048 Uiso 1 1 calc R U . . .
H4C H 0.4152 0.3515 0.4412 0.048 Uiso 1 1 calc R U . . .
C5 C 0.33905(11) 0.4041(3) 0.58889(15) 0.0227(8) Uani 1 1 d D . . . .
C6 C 0.32236(11) 0.4763(3) 0.59946(15) 0.0224(8) Uani 1 1 d . . . . .
C7 C 0.32484(11) 0.4540(3) 0.63945(15) 0.0251(9) Uani 1 1 d . . . . .
H7 H 0.3130 0.5013 0.6456 0.030 Uiso 1 1 calc R U . . .
C8 C 0.34381(12) 0.3658(3) 0.67103(15) 0.0274(9) Uani 1 1 d . . . . .
C9 C 0.36168(12) 0.3009(3) 0.66192(16) 0.0270(9) Uani 1 1 d . . . . .
H9 H 0.3755 0.2417 0.6838 0.032 Uiso 1 1 calc R U . . .
C10 C 0.36055(11) 0.3173(3) 0.62237(15) 0.0239(8) Uani 1 1 d . . . . .
C11 C 0.38293(12) 0.2423(3) 0.61721(16) 0.0270(9) Uani 1 1 d . . . . .
C12 C 0.41080(12) 0.3080(4) 0.62036(19) 0.0345(10) Uani 1 1 d . . . . .
H12A H 0.4245 0.2589 0.6169 0.052 Uiso 1 1 calc R U . . .
H12B H 0.4273 0.3449 0.6526 0.052 Uiso 1 1 calc R U . . .
H12C H 0.3983 0.3621 0.5936 0.052 Uiso 1 1 calc R U . . .
C13 C 0.40509(14) 0.1580(4) 0.65977(19) 0.0394(11) Uani 1 1 d . . . . .
H13A H 0.3887 0.1110 0.6588 0.059 Uiso 1 1 calc R U . . .
H13B H 0.4212 0.1958 0.6918 0.059 Uiso 1 1 calc R U . . .
H13C H 0.4194 0.1137 0.6556 0.059 Uiso 1 1 calc R U . . .
C14 C 0.35845(13) 0.1742(4) 0.56892(18) 0.0358(10) Uani 1 1 d . . . . .
H14A H 0.3426 0.1281 0.5695 0.054 Uiso 1 1 calc R U . . .
H14B H 0.3734 0.1285 0.5665 0.054 Uiso 1 1 calc R U . . .
H14C H 0.3438 0.2229 0.5401 0.054 Uiso 1 1 calc R U . . .
C15 C 0.34488(13) 0.3447(4) 0.71395(17) 0.0314(10) Uani 1 1 d . . . . .
C16 C 0.36086(17) 0.4446(5) 0.7488(2) 0.0487(14) Uani 1 1 d . . . . .
H16A H 0.3610 0.4313 0.7759 0.073 Uiso 1 1 calc R U . . .
H16B H 0.3461 0.5088 0.7299 0.073 Uiso 1 1 calc R U . . .
H16C H 0.3855 0.4571 0.7628 0.073 Uiso 1 1 calc R U . . .
C17 C 0.30638(15) 0.3273(5) 0.6935(2) 0.0453(13) Uani 1 1 d . . . . .
H17A H 0.3071 0.3171 0.7212 0.068 Uiso 1 1 calc R U . . .
H17B H 0.2959 0.2628 0.6721 0.068 Uiso 1 1 calc R U . . .
H17C H 0.2916 0.3910 0.6740 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3665(2) 0.2448(5) 0.7438(2) 0.0623(18) Uani 1 1 d . . . . .
H18A H 0.3667 0.2360 0.7711 0.093 Uiso 1 1 calc R U . . .
H18B H 0.3912 0.2530 0.7574 0.093 Uiso 1 1 calc R U . . .
H18C H 0.3555 0.1807 0.7223 0.093 Uiso 1 1 calc R U . . .
C19 C 0.30245(11) 0.5787(3) 0.56750(16) 0.0246(9) Uani 1 1 d . . . . .
C20 C 0.32881(12) 0.6540(4) 0.57119(18) 0.0325(10) Uani 1 1 d . . . . .
H20A H 0.3471 0.6802 0.6054 0.049 Uiso 1 1 calc R U . . .
H20B H 0.3156 0.7160 0.5488 0.049 Uiso 1 1 calc R U . . .
H20C H 0.3405 0.6139 0.5617 0.049 Uiso 1 1 calc R U . . .
C21 C 0.28709(13) 0.6473(4) 0.58561(18) 0.0324(10) Uani 1 1 d . . . . .
H21A H 0.3068 0.6716 0.6198 0.049 Uiso 1 1 calc R U . . .
H21B H 0.2702 0.6032 0.5847 0.049 Uiso 1 1 calc R U . . .
H21C H 0.2745 0.7106 0.5639 0.049 Uiso 1 1 calc R U . . .
C22 C 0.27036(11) 0.5455(4) 0.51401(16) 0.0282(9) Uani 1 1 d . . . . .
H22A H 0.2667 0.5996 0.4911 0.042 Uiso 1 1 calc R U . . .
H22B H 0.2487 0.5411 0.5096 0.042 Uiso 1 1 calc R U . . .
H22C H 0.2751 0.4744 0.5071 0.042 Uiso 1 1 calc R U . . .
C23 C 0.25735(11) 0.3130(3) 0.42380(15) 0.0238(8) Uani 1 1 d . . . . .
C24 C 0.27677(11) 0.3164(3) 0.40795(16) 0.0274(9) Uani 1 1 d . . . . .
C25 C 0.26530(13) 0.4108(4) 0.37736(16) 0.0316(10) Uani 1 1 d . . . . .
C26 C 0.23896(12) 0.4651(4) 0.37502(17) 0.0341(10) Uani 1 1 d . . . . .
C27 C 0.23429(11) 0.4048(3) 0.40397(16) 0.0272(9) Uani 1 1 d . . . . .
C28 C 0.25799(13) 0.2228(4) 0.45293(18) 0.0333(10) Uani 1 1 d . . . . .
H28A H 0.2336 0.1934 0.4337 0.050 Uiso 1 1 calc R U . . .
H28B H 0.2665 0.2515 0.4846 0.050 Uiso 1 1 calc R U . . .
H28C H 0.2742 0.1649 0.4594 0.050 Uiso 1 1 calc R U . . .
C29 C 0.30173(14) 0.2289(4) 0.4164(2) 0.0412(12) Uani 1 1 d . . . . .
H29A H 0.3170 0.2590 0.4106 0.062 Uiso 1 1 calc R U . . .
H29B H 0.2874 0.1687 0.3933 0.062 Uiso 1 1 calc R U . . .
H29C H 0.3169 0.2024 0.4506 0.062 Uiso 1 1 calc R U . . .
C30 C 0.27622(16) 0.4439(5) 0.3486(2) 0.0520(15) Uani 1 1 d . . . . .
H30A H 0.2999 0.4132 0.3645 0.078 Uiso 1 1 calc R U . . .
H30B H 0.2774 0.5233 0.3481 0.078 Uiso 1 1 calc R U . . .
H30C H 0.2585 0.4167 0.3144 0.078 Uiso 1 1 calc R U . . .
C31 C 0.21678(14) 0.5618(4) 0.3435(2) 0.0515(15) Uani 1 1 d . . . . .
H31A H 0.2301 0.6049 0.3373 0.077 Uiso 1 1 calc R U . . .
H31B H 0.2117 0.6065 0.3608 0.077 Uiso 1 1 calc R U . . .
H31C H 0.1940 0.5370 0.3117 0.077 Uiso 1 1 calc R U . . .
C32 C 0.20529(13) 0.4251(4) 0.4060(2) 0.0420(12) Uani 1 1 d . . . . .
H32A H 0.2120 0.3900 0.4356 0.063 Uiso 1 1 calc R U . . .
H32B H 0.1824 0.3950 0.3761 0.063 Uiso 1 1 calc R U . . .
H32C H 0.2027 0.5034 0.4076 0.063 Uiso 1 1 calc R U . . .
C05 C 0.46115(10) 0.8464(3) 0.52835(15) 0.0215(8) Uani 1 1 d . . . . .
C06 C 0.48315(11) 0.7703(3) 0.56857(15) 0.0230(8) Uani 1 1 d . . . . .
C07 C 0.47467(11) 0.7493(3) 0.59739(16) 0.0256(9) Uani 1 1 d . . . . .
H07 H 0.4888 0.6975 0.6234 0.031 Uiso 1 1 calc R U . . .
C08 C 0.44632(11) 0.8000(3) 0.59058(15) 0.0231(8) Uani 1 1 d . . . . .
C09 C 0.42861(10) 0.8832(3) 0.55619(15) 0.0215(8) Uani 1 1 d . . . . .
H09 H 0.4106 0.9225 0.5528 0.026 Uiso 1 1 calc R U . . .
C010 C 0.43616(10) 0.9123(3) 0.52590(15) 0.0206(8) Uani 1 1 d . . . . .
C011 C 0.42585(11) 1.0291(3) 0.50248(16) 0.0236(8) Uani 1 1 d . . . . .
C012 C 0.40418(12) 1.0373(3) 0.44635(16) 0.0269(9) Uani 1 1 d . . . . .
H01A H 0.3816 0.9970 0.4283 0.040 Uiso 1 1 calc R U . . .
H01B H 0.4183 1.0065 0.4388 0.040 Uiso 1 1 calc R U . . .
H01C H 0.3989 1.1138 0.4362 0.040 Uiso 1 1 calc R U . . .
C013 C 0.46156(12) 1.0901(3) 0.52910(17) 0.0291(9) Uani 1 1 d . . . . .
H01D H 0.4755 1.0536 0.5224 0.044 Uiso 1 1 calc R U . . .
H01E H 0.4754 1.0905 0.5650 0.044 Uiso 1 1 calc R U . . .
H01F H 0.4565 1.1649 0.5168 0.044 Uiso 1 1 calc R U . . .
C014 C 0.40412(13) 1.0907(3) 0.51232(18) 0.0306(10) Uani 1 1 d . . . . .
H01G H 0.3814 1.0524 0.4963 0.046 Uiso 1 1 calc R U . . .
H01H H 0.3989 1.1644 0.4987 0.046 Uiso 1 1 calc R U . . .
H01I H 0.4182 1.0947 0.5482 0.046 Uiso 1 1 calc R U . . .
C015 C 0.51637(11) 0.7169(3) 0.58051(16) 0.0266(9) Uani 1 1 d . . . . .
C016 C 0.50602(12) 0.6356(3) 0.54010(18) 0.0325(10) Uani 1 1 d . . . . .
H01J H 0.4906 0.6720 0.5077 0.049 Uiso 1 1 calc R U . . .
H01K H 0.4930 0.5743 0.5391 0.049 Uiso 1 1 calc R U . . .
H01L H 0.5279 0.6091 0.5479 0.049 Uiso 1 1 calc R U . . .
C017 C 0.54091(12) 0.8072(4) 0.58729(18) 0.0348(10) Uani 1 1 d . . . . .
H01M H 0.5275 0.8501 0.5567 0.052 Uiso 1 1 calc R U . . .
H01N H 0.5620 0.7743 0.5946 0.052 Uiso 1 1 calc R U . . .
H01O H 0.5489 0.8546 0.6149 0.052 Uiso 1 1 calc R U . . .
C018 C 0.53890(12) 0.6535(4) 0.62944(18) 0.0361(11) Uani 1 1 d . . . . .
H01P H 0.5454 0.7013 0.6561 0.054 Uiso 1 1 calc R U . . .
H01Q H 0.5609 0.6268 0.6376 0.054 Uiso 1 1 calc R U . . .
H01R H 0.5249 0.5919 0.6260 0.054 Uiso 1 1 calc R U . . .
C019 C 0.43756(12) 0.7660(3) 0.62258(16) 0.0290(9) Uani 1 1 d . . . . .
C020 C 0.42607(16) 0.6460(4) 0.6124(2) 0.0451(13) Uani 1 1 d . . . . .
H02A H 0.4193 0.6250 0.6316 0.068 Uiso 1 1 calc R U . . .
H02B H 0.4462 0.6007 0.6224 0.068 Uiso 1 1 calc R U . . .
H02C H 0.4054 0.6359 0.5769 0.068 Uiso 1 1 calc R U . . .
C021 C 0.40606(15) 0.8320(4) 0.6103(2) 0.0438(12) Uani 1 1 d . . . . .
H02D H 0.4006 0.8051 0.6304 0.066 Uiso 1 1 calc R U . . .
H02E H 0.3847 0.8240 0.5750 0.066 Uiso 1 1 calc R U . . .
H02F H 0.4128 0.9089 0.6179 0.066 Uiso 1 1 calc R U . . .
C022 C 0.47051(15) 0.7793(5) 0.67782(19) 0.0509(14) Uani 1 1 d . . . . .
H02G H 0.4642 0.7588 0.6975 0.076 Uiso 1 1 calc R U . . .
H02H H 0.4785 0.8552 0.6846 0.076 Uiso 1 1 calc R U . . .
H02I H 0.4900 0.7324 0.6867 0.076 Uiso 1 1 calc R U . . .
C023 C 0.39986(11) 0.6893(4) 0.37358(16) 0.0270(9) Uani 1 1 d . . . . .
C024 C 0.36315(11) 0.7023(3) 0.35003(14) 0.0216(8) Uani 1 1 d . . . . .
C025 C 0.35340(11) 0.8116(3) 0.33605(15) 0.0240(8) Uani 1 1 d . . . . .
C026 C 0.38463(13) 0.8672(4) 0.35129(16) 0.0314(10) Uani 1 1 d . . . . .
C027 C 0.41297(12) 0.7915(4) 0.37441(16) 0.0310(10) Uani 1 1 d . . . . .
C028 C 0.44982(14) 0.8114(5) 0.3918(2) 0.0501(14) Uani 1 1 d . . . . .
H02J H 0.4672 0.7607 0.4187 0.075 Uiso 1 1 calc R U . . .
H02K H 0.4573 0.8862 0.4039 0.075 Uiso 1 1 calc R U . . .
H02L H 0.4489 0.8004 0.3640 0.075 Uiso 1 1 calc R U . . .
C029 C 0.38515(16) 0.9822(4) 0.3374(2) 0.0475(14) Uani 1 1 d . . . . .
H02M H 0.3686 1.0269 0.3369 0.071 Uiso 1 1 calc R U . . .
H02N H 0.3776 0.9829 0.3043 0.071 Uiso 1 1 calc R U . . .
H02O H 0.4096 1.0116 0.3618 0.071 Uiso 1 1 calc R U . . .
C030 C 0.31644(12) 0.8595(4) 0.30561(18) 0.0355(10) Uani 1 1 d . . . . .
H03A H 0.3184 0.9373 0.3127 0.053 Uiso 1 1 calc R U . . .
H03B H 0.3035 0.8235 0.3140 0.053 Uiso 1 1 calc R U . . .
H03C H 0.3033 0.8489 0.2702 0.053 Uiso 1 1 calc R U . . .
C031 C 0.33731(12) 0.6125(3) 0.33685(17) 0.0300(9) Uani 1 1 d . . . . .
H03D H 0.3508 0.5512 0.3596 0.045 Uiso 1 1 calc R U . . .
H03E H 0.3241 0.5886 0.3026 0.045 Uiso 1 1 calc R U . . .
H03F H 0.3202 0.6395 0.3398 0.045 Uiso 1 1 calc R U . . .
C032 C 0.42050(14) 0.5839(4) 0.39032(19) 0.0411(12) Uani 1 1 d . . . . .
H03G H 0.4084 0.5288 0.3944 0.062 Uiso 1 1 calc R U . . .
H03H H 0.4450 0.5951 0.4221 0.062 Uiso 1 1 calc R U . . .
H03I H 0.4215 0.5593 0.3653 0.062 Uiso 1 1 calc R U . . .
C001 C 0.29954(11) 0.6821(3) 0.44578(15) 0.0225(8) Uani 1 1 d . . . . .
H00A H 0.2981 0.6294 0.4241 0.034 Uiso 1 1 calc R U . . .
H00B H 0.2787 0.6733 0.4430 0.034 Uiso 1 1 calc R U . . .
H00C H 0.3217 0.6699 0.4803 0.034 Uiso 1 1 calc R U . . .
C002 C 0.25428(12) 0.8615(4) 0.35587(17) 0.0342(10) Uani 1 1 d . . . . .
H00D H 0.2548 0.8221 0.3327 0.051 Uiso 1 1 calc R U . . .
H00E H 0.2514 0.9394 0.3484 0.051 Uiso 1 1 calc R U . . .
H00F H 0.2340 0.8356 0.3524 0.051 Uiso 1 1 calc R U . . .
C003 C 0.34074(11) 0.8307(3) 0.42459(16) 0.0229(8) Uani 1 1 d . . . . .
H00G H 0.3382 0.7657 0.4067 0.034 Uiso 1 1 calc R U . . .
H00H H 0.3638 0.8282 0.4589 0.034 Uiso 1 1 calc R U . . .
H00I H 0.3399 0.8956 0.4081 0.034 Uiso 1 1 calc R U . . .
C004 C 0.31193(12) 0.9396(3) 0.47600(18) 0.0312(10) Uani 1 1 d . . . . .
H00J H 0.3381 0.9433 0.5029 0.047 Uiso 1 1 calc R U . . .
H00K H 0.3010 0.9149 0.4893 0.047 Uiso 1 1 calc R U . . .
H00L H 0.3026 1.0117 0.4611 0.047 Uiso 1 1 calc R U . . .
C101 C 0.26066(19) 0.0815(6) 0.2871(3) 0.0689(8) Uani 1 1 d . . . . .
H10A H 0.2381 0.0878 0.2804 0.103 Uiso 1 1 calc R U . . .
H10B H 0.2800 0.0577 0.3215 0.103 Uiso 1 1 calc R U . . .
H10C H 0.2577 0.0283 0.2643 0.103 Uiso 1 1 calc R U . . .
C102 C 0.26999(19) 0.1872(6) 0.2797(3) 0.0689(8) Uani 1 1 d . . . . .
H10D H 0.2514 0.2068 0.2442 0.083 Uiso 1 1 calc R U . . .
H10E H 0.2691 0.2422 0.2990 0.083 Uiso 1 1 calc R U . . .
C103 C 0.30458(19) 0.1928(6) 0.2939(3) 0.0689(8) Uani 1 1 d . . . . .
H10F H 0.3047 0.1414 0.2728 0.083 Uiso 1 1 calc R U . . .
H10G H 0.3229 0.1673 0.3287 0.083 Uiso 1 1 calc R U . . .
C104 C 0.31699(19) 0.3112(6) 0.2900(3) 0.0689(8) Uani 1 1 d . . . . .
H10H H 0.2990 0.3381 0.2554 0.083 Uiso 1 1 calc R U . . .
H10I H 0.3180 0.3632 0.3118 0.083 Uiso 1 1 calc R U . . .
C105 C 0.35315(19) 0.3051(6) 0.3049(3) 0.0689(8) Uani 1 1 d . . . . .
H10J H 0.3698 0.2643 0.3365 0.083 Uiso 1 1 calc R U . . .
H10K H 0.3628 0.3796 0.3109 0.083 Uiso 1 1 calc R U . . .
C106 C 0.35237(19) 0.2513(6) 0.2665(3) 0.0689(8) Uani 1 1 d . . . . .
H10L H 0.3760 0.2591 0.2762 0.103 Uiso 1 1 calc R U . . .
H10M H 0.3339 0.2857 0.2341 0.103 Uiso 1 1 calc R U . . .
H10N H 0.3467 0.1740 0.2643 0.103 Uiso 1 1 calc R U . . .
C201 C 0.4062(3) 0.2664(8) 0.2203(4) 0.1175(14) Uani 1 1 d D . . . .
H20D H 0.3947 0.3110 0.1905 0.176 Uiso 1 1 calc R U . . .
H20E H 0.4315 0.2545 0.2369 0.176 Uiso 1 1 calc R U . . .
H20F H 0.4048 0.3038 0.2430 0.176 Uiso 1 1 calc R U . . .
C202 C 0.3865(3) 0.1549(8) 0.2050(4) 0.1175(14) Uani 1 1 d D . . . .
H20G H 0.3625 0.1657 0.1944 0.141 Uiso 1 1 calc R U . . .
H20H H 0.3829 0.1252 0.1764 0.141 Uiso 1 1 calc R U . . .
C203 C 0.4073(3) 0.0765(10) 0.2464(4) 0.1175(14) Uani 1 1 d . . . . .
H20I H 0.4100 0.1074 0.2742 0.141 Uiso 1 1 calc R U . . .
H20J H 0.3926 0.0098 0.2354 0.141 Uiso 1 1 calc R U . . .
C204 C 0.4422(3) 0.0450(10) 0.2658(4) 0.1175(14) Uani 1 1 d . . . . .
H20K H 0.4579 0.1099 0.2811 0.141 Uiso 1 1 calc R U . . .
H20L H 0.4401 0.0232 0.2375 0.141 Uiso 1 1 calc R U . . .
C205 C 0.4614(3) -0.0469(10) 0.3042(4) 0.1175(14) Uani 1 1 d . . . . .
H20M H 0.4442 -0.1081 0.2902 0.141 Uiso 1 1 calc R U . . .
H20N H 0.4657 -0.0210 0.3338 0.141 Uiso 1 1 calc R U . . .
C206 C 0.4983(3) -0.0954(10) 0.3234(4) 0.1175(14) Uani 1 1 d . . . . .
H20O H 0.4992 -0.1733 0.3298 0.176 Uiso 1 1 calc R U . . .
H20P H 0.5184 -0.0587 0.3543 0.176 Uiso 1 1 calc R U . . .
H20R H 0.5001 -0.0843 0.2982 0.176 Uiso 1 1 calc R U . . .
H1 H 0.3450(18) 0.385(5) 0.538(2) 0.11(3) Uiso 1 1 d D . . . .
H2 H 0.4767(11) 0.830(5) 0.490(2) 0.059(18) Uiso 1 1 d 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
Y1 N1 2.186(4) . ?
Y1 C24 2.581(4) . ?
Y1 C23 2.589(4) . ?
Y1 C27 2.630(4) . ?
Y1 C25 2.631(4) . ?
Y1 C26 2.666(4) . ?
Y1 H1 2.23(6) . ?
Y2 N2 2.226(3) . ?
Y2 C027 2.605(4) . ?
Y2 C023 2.615(4) . ?
Y2 C026 2.618(4) . ?
Y2 C024 2.626(4) . ?
Y2 C025 2.637(4) . ?
Y2 C05 2.683(4) . ?
Y2 C010 2.805(4) . ?
N1 C5 1.406(5) . ?
N1 H1 0.902(10) . ?
N2 C05 1.382(5) . ?
N2 H2 0.900(10) . ?
Al2 C002 1.977(5) . ?
Al2 C004 1.978(5) . ?
Al2 C003 2.032(4) . ?
Al2 C001 2.049(4) . ?
Al1 C2 1.981(5) . ?
Al1 C4 1.991(4) . ?
Al1 C3 2.048(4) . ?
Al1 C1 2.049(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.423(6) . ?
C5 C6 1.428(5) . ?
C6 C7 1.387(6) . ?
C6 C19 1.543(5) . ?
C7 C8 1.392(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(6) . ?
C8 C15 1.531(6) . ?
C9 C10 1.400(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.548(6) . ?
C11 C12 1.540(6) . ?
C11 C14 1.548(6) . ?
C11 C13 1.548(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.512(7) . ?
C15 C17 1.540(7) . ?
C15 C16 1.548(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.529(6) . ?
C19 C20 1.536(6) . ?
C19 C21 1.542(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.409(6) . ?
C23 C27 1.418(6) . ?
C23 C28 1.513(5) . ?
C24 C25 1.433(6) . ?
C24 C29 1.513(6) . ?
C25 C26 1.420(7) . ?
C25 C30 1.510(6) . ?
C26 C27 1.418(6) . ?
C26 C31 1.503(7) . ?
C27 C32 1.510(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C05 C010 1.436(5) . ?
C05 C06 1.437(6) . ?
C06 C07 1.378(6) . ?
C06 C015 1.547(5) . ?
C07 C08 1.404(6) . ?
C07 H07 0.9500 . ?
C08 C09 1.382(6) . ?
C08 C019 1.534(6) . ?
C09 C010 1.414(5) . ?
C09 H09 0.9500 . ?
C010 C011 1.570(5) . ?
C011 C012 1.536(6) . ?
C011 C013 1.539(6) . ?
C011 C014 1.540(6) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 C018 1.531(6) . ?
C015 C017 1.544(6) . ?
C015 C016 1.545(6) . ?
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 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C019 C022 1.528(7) . ?
C019 C020 1.538(6) . ?
C019 C021 1.545(6) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 C027 1.407(6) . ?
C023 C024 1.419(6) . ?
C023 C032 1.509(6) . ?
C024 C025 1.406(6) . ?
C024 C031 1.511(5) . ?
C025 C026 1.429(6) . ?
C025 C030 1.498(6) . ?
C026 C027 1.409(7) . ?
C026 C029 1.509(6) . ?
C027 C028 1.510(6) . ?
C028 H02J 0.9800 . ?
C028 H02K 0.9800 . ?
C028 H02L 0.9800 . ?
C029 H02M 0.9800 . ?
C029 H02N 0.9800 . ?
C029 H02O 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9800 . ?
C032 H03H 0.9800 . ?
C032 H03I 0.9800 . ?
C001 H00A 0.9800 . ?
C001 H00B 0.9800 . ?
C001 H00C 0.9800 . ?
C002 H00D 0.9800 . ?
C002 H00E 0.9800 . ?
C002 H00F 0.9800 . ?
C003 H00G 0.9800 . ?
C003 H00H 0.9800 . ?
C003 H00I 0.9800 . ?
C004 H00J 0.9800 . ?
C004 H00K 0.9800 . ?
C004 H00L 0.9800 . ?
C101 C102 1.463(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.432(9) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.624(10) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 C105 1.496(9) . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C105 C106 1.508(9) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C201 C202 1.558(8) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 C203 1.476(14) . ?
C202 H20G 0.9900 . ?
C202 H20H 0.9900 . ?
C203 C204 1.427(14) . ?
C203 H20I 0.9900 . ?
C203 H20J 0.9900 . ?
C204 C205 1.532(14) . ?
C204 H20K 0.9900 . ?
C204 H20L 0.9900 . ?
C205 C206 1.582(14) . ?
C205 H20M 0.9900 . ?
C205 H20N 0.9900 . ?
C206 H20O 0.9800 . ?
C206 H20P 0.9800 . ?
C206 H20R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 C24 112.01(14) . . ?
N1 Y1 C23 99.61(13) . . ?
C24 Y1 C23 31.64(13) . . ?
N1 Y1 C27 117.87(13) . . ?
C24 Y1 C27 52.16(13) . . ?
C23 Y1 C27 31.53(13) . . ?
N1 Y1 C25 143.73(14) . . ?
C24 Y1 C25 31.90(13) . . ?
C23 Y1 C25 52.18(13) . . ?
C27 Y1 C25 51.62(14) . . ?
N1 Y1 C26 148.70(14) . . ?
C24 Y1 C26 52.14(14) . . ?
C23 Y1 C26 51.88(13) . . ?
C27 Y1 C26 31.04(13) . . ?
C25 Y1 C26 31.08(15) . . ?
N1 Y1 H1 23.5(4) . . ?
C24 Y1 H1 96.6(16) . . ?
C23 Y1 H1 96(2) . . ?
C27 Y1 H1 123(2) . . ?
C25 Y1 H1 125.4(12) . . ?
C26 Y1 H1 147(2) . . ?
N2 Y2 C027 81.99(13) . . ?
N2 Y2 C023 99.23(13) . . ?
C027 Y2 C023 31.28(14) . . ?
N2 Y2 C026 99.26(13) . . ?
C027 Y2 C026 31.31(15) . . ?
C023 Y2 C026 51.69(14) . . ?
N2 Y2 C024 130.21(12) . . ?
C027 Y2 C024 51.75(13) . . ?
C023 Y2 C024 31.41(12) . . ?
C026 Y2 C024 51.53(13) . . ?
N2 Y2 C025 130.43(12) . . ?
C027 Y2 C025 52.06(13) . . ?
C023 Y2 C025 51.86(13) . . ?
C026 Y2 C025 31.56(13) . . ?
C024 Y2 C025 30.99(12) . . ?
N2 Y2 C05 30.95(12) . . ?
C027 Y2 C05 112.14(13) . . ?
C023 Y2 C05 122.10(12) . . ?
C026 Y2 C05 129.20(13) . . ?
C024 Y2 C05 151.89(12) . . ?
C025 Y2 C05 160.75(12) . . ?
N2 Y2 C010 54.89(11) . . ?
C027 Y2 C010 134.53(12) . . ?
C023 Y2 C010 152.26(12) . . ?
C026 Y2 C010 134.22(12) . . ?
C024 Y2 C010 173.51(11) . . ?
C025 Y2 C010 151.30(12) . . ?
C05 Y2 C010 30.22(11) . . ?
C5 N1 Y1 150.7(3) . . ?
C5 N1 H1 126(4) . . ?
Y1 N1 H1 81(4) . . ?
C05 N2 Y2 93.1(2) . . ?
C05 N2 H2 119(4) . . ?
Y2 N2 H2 129(4) . . ?
C002 Al2 C004 116.9(2) . . ?
C002 Al2 C003 108.49(19) . . ?
C004 Al2 C003 109.86(18) . . ?
C002 Al2 C001 108.97(19) . . ?
C004 Al2 C001 108.78(18) . . ?
C003 Al2 C001 102.86(16) . . ?
C2 Al1 C4 113.07(19) . . ?
C2 Al1 C3 112.72(19) . . ?
C4 Al1 C3 109.64(18) . . ?
C2 Al1 C1 112.46(19) . . ?
C4 Al1 C1 106.71(19) . . ?
C3 Al1 C1 101.49(16) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C3 H3A 109.5 . . ?
Al1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al1 C4 H4A 109.5 . . ?
Al1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C10 122.0(4) . . ?
N1 C5 C6 119.1(4) . . ?
C10 C5 C6 118.9(4) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 C19 120.4(4) . . ?
C5 C6 C19 120.6(3) . . ?
C6 C7 C8 123.1(4) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 C15 122.8(4) . . ?
C7 C8 C15 120.5(4) . . ?
C8 C9 C10 123.8(4) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C5 118.0(4) . . ?
C9 C10 C11 119.2(4) . . ?
C5 C10 C11 122.8(4) . . ?
C12 C11 C14 111.4(4) . . ?
C12 C11 C10 111.1(3) . . ?
C14 C11 C10 111.5(4) . . ?
C12 C11 C13 105.4(4) . . ?
C14 C11 C13 105.0(4) . . ?
C10 C11 C13 112.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C8 112.8(4) . . ?
C18 C15 C17 107.2(5) . . ?
C8 C15 C17 109.8(4) . . ?
C18 C15 C16 109.3(4) . . ?
C8 C15 C16 109.8(4) . . ?
C17 C15 C16 107.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 112.7(4) . . ?
C22 C19 C21 106.5(3) . . ?
C20 C19 C21 105.3(3) . . ?
C22 C19 C6 109.6(3) . . ?
C20 C19 C6 110.0(3) . . ?
C21 C19 C6 112.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 108.2(4) . . ?
C24 C23 C28 126.6(4) . . ?
C27 C23 C28 124.9(4) . . ?
C24 C23 Y1 73.8(2) . . ?
C27 C23 Y1 75.8(2) . . ?
C28 C23 Y1 120.7(3) . . ?
C23 C24 C25 107.8(4) . . ?
C23 C24 C29 125.9(4) . . ?
C25 C24 C29 125.9(4) . . ?
C23 C24 Y1 74.5(2) . . ?
C25 C24 Y1 76.0(2) . . ?
C29 C24 Y1 121.2(3) . . ?
C26 C25 C24 107.9(4) . . ?
C26 C25 C30 124.7(5) . . ?
C24 C25 C30 127.2(5) . . ?
C26 C25 Y1 75.8(3) . . ?
C24 C25 Y1 72.1(2) . . ?
C30 C25 Y1 122.0(3) . . ?
C27 C26 C25 107.7(4) . . ?
C27 C26 C31 125.1(5) . . ?
C25 C26 C31 127.0(5) . . ?
C27 C26 Y1 73.0(2) . . ?
C25 C26 Y1 73.1(2) . . ?
C31 C26 Y1 124.5(3) . . ?
C26 C27 C23 108.4(4) . . ?
C26 C27 C32 125.1(4) . . ?
C23 C27 C32 125.8(4) . . ?
C26 C27 Y1 75.9(2) . . ?
C23 C27 Y1 72.7(2) . . ?
C32 C27 Y1 125.2(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C05 C010 114.9(3) . . ?
N2 C05 C06 126.1(4) . . ?
C010 C05 C06 118.6(4) . . ?
N2 C05 Y2 55.94(19) . . ?
C010 C05 Y2 79.6(2) . . ?
C06 C05 Y2 129.0(3) . . ?
C07 C06 C05 118.2(4) . . ?
C07 C06 C015 120.9(4) . . ?
C05 C06 C015 120.9(4) . . ?
C06 C07 C08 123.8(4) . . ?
C06 C07 H07 118.1 . . ?
C08 C07 H07 118.1 . . ?
C09 C08 C07 117.0(4) . . ?
C09 C08 C019 123.0(4) . . ?
C07 C08 C019 119.9(4) . . ?
C08 C09 C010 122.8(4) . . ?
C08 C09 H09 118.6 . . ?
C010 C09 H09 118.6 . . ?
C09 C010 C05 118.0(4) . . ?
C09 C010 C011 119.1(3) . . ?
C05 C010 C011 120.8(3) . . ?
C09 C010 Y2 120.8(3) . . ?
C05 C010 Y2 70.2(2) . . ?
C011 C010 Y2 93.0(2) . . ?
C012 C011 C013 107.3(3) . . ?
C012 C011 C014 106.4(3) . . ?
C013 C011 C014 108.0(3) . . ?
C012 C011 C010 117.4(3) . . ?
C013 C011 C010 106.4(3) . . ?
C014 C011 C010 110.9(3) . . ?
C011 C012 H01A 109.5 . . ?
C011 C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C011 C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C011 C013 H01D 109.5 . . ?
C011 C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C011 C013 H01F 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C011 C014 H01G 109.5 . . ?
C011 C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C011 C014 H01I 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C018 C015 C017 106.7(4) . . ?
C018 C015 C016 106.5(4) . . ?
C017 C015 C016 110.5(4) . . ?
C018 C015 C06 111.5(3) . . ?
C017 C015 C06 108.8(3) . . ?
C016 C015 C06 112.7(3) . . ?
C015 C016 H01J 109.5 . . ?
C015 C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C015 C016 H01L 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C015 C017 H01M 109.5 . . ?
C015 C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C015 C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C015 C018 H01P 109.5 . . ?
C015 C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C015 C018 H01R 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C022 C019 C08 110.8(4) . . ?
C022 C019 C020 108.6(4) . . ?
C08 C019 C020 109.2(4) . . ?
C022 C019 C021 108.8(4) . . ?
C08 C019 C021 112.3(4) . . ?
C020 C019 C021 107.0(4) . . ?
C019 C020 H02A 109.5 . . ?
C019 C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C019 C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C019 C021 H02D 109.5 . . ?
C019 C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C019 C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C019 C022 H02G 109.5 . . ?
C019 C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C019 C022 H02I 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C027 C023 C024 107.7(4) . . ?
C027 C023 C032 125.3(4) . . ?
C024 C023 C032 126.7(4) . . ?
C027 C023 Y2 74.0(2) . . ?
C024 C023 Y2 74.7(2) . . ?
C032 C023 Y2 121.8(3) . . ?
C025 C024 C023 108.8(4) . . ?
C025 C024 C031 124.7(4) . . ?
C023 C024 C031 126.2(4) . . ?
C025 C024 Y2 74.9(2) . . ?
C023 C024 Y2 73.9(2) . . ?
C031 C024 Y2 122.4(3) . . ?
C024 C025 C026 107.0(4) . . ?
C024 C025 C030 127.0(4) . . ?
C026 C025 C030 125.6(4) . . ?
C024 C025 Y2 74.1(2) . . ?
C026 C025 Y2 73.5(2) . . ?
C030 C025 Y2 123.4(3) . . ?
C027 C026 C025 108.3(4) . . ?
C027 C026 C029 125.9(4) . . ?
C025 C026 C029 125.1(5) . . ?
C027 C026 Y2 73.8(2) . . ?
C025 C026 Y2 74.9(2) . . ?
C029 C026 Y2 124.8(3) . . ?
C023 C027 C026 108.2(4) . . ?
C023 C027 C028 124.8(5) . . ?
C026 C027 C028 126.7(5) . . ?
C023 C027 Y2 74.8(2) . . ?
C026 C027 Y2 74.9(2) . . ?
C028 C027 Y2 121.9(3) . . ?
C027 C028 H02J 109.5 . . ?
C027 C028 H02K 109.5 . . ?
H02J C028 H02K 109.5 . . ?
C027 C028 H02L 109.5 . . ?
H02J C028 H02L 109.5 . . ?
H02K C028 H02L 109.5 . . ?
C026 C029 H02M 109.5 . . ?
C026 C029 H02N 109.5 . . ?
H02M C029 H02N 109.5 . . ?
C026 C029 H02O 109.5 . . ?
H02M C029 H02O 109.5 . . ?
H02N C029 H02O 109.5 . . ?
C025 C030 H03A 109.5 . . ?
C025 C030 H03B 109.5 . . ?
H03A C030 H03B 109.5 . . ?
C025 C030 H03C 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C024 C031 H03D 109.5 . . ?
C024 C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C024 C031 H03F 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C023 C032 H03G 109.5 . . ?
C023 C032 H03H 109.5 . . ?
H03G C032 H03H 109.5 . . ?
C023 C032 H03I 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
Al2 C001 H00A 109.5 . . ?
Al2 C001 H00B 109.5 . . ?
H00A C001 H00B 109.5 . . ?
Al2 C001 H00C 109.5 . . ?
H00A C001 H00C 109.5 . . ?
H00B C001 H00C 109.5 . . ?
Al2 C002 H00D 109.5 . . ?
Al2 C002 H00E 109.5 . . ?
H00D C002 H00E 109.5 . . ?
Al2 C002 H00F 109.5 . . ?
H00D C002 H00F 109.5 . . ?
H00E C002 H00F 109.5 . . ?
Al2 C003 H00G 109.5 . . ?
Al2 C003 H00H 109.5 . . ?
H00G C003 H00H 109.5 . . ?
Al2 C003 H00I 109.5 . . ?
H00G C003 H00I 109.5 . . ?
H00H C003 H00I 109.5 . . ?
Al2 C004 H00J 109.5 . . ?
Al2 C004 H00K 109.5 . . ?
H00J C004 H00K 109.5 . . ?
Al2 C004 H00L 109.5 . . ?
H00J C004 H00L 109.5 . . ?
H00K C004 H00L 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C101 115.3(6) . . ?
C103 C102 H10D 108.4 . . ?
C101 C102 H10D 108.4 . . ?
C103 C102 H10E 108.4 . . ?
C101 C102 H10E 108.4 . . ?
H10D C102 H10E 107.5 . . ?
C102 C103 C104 116.6(6) . . ?
C102 C103 H10F 108.1 . . ?
C104 C103 H10F 108.1 . . ?
C102 C103 H10G 108.2 . . ?
C104 C103 H10G 108.2 . . ?
H10F C103 H10G 107.3 . . ?
C105 C104 C103 111.0(6) . . ?
C105 C104 H10H 109.4 . . ?
C103 C104 H10H 109.4 . . ?
C105 C104 H10I 109.4 . . ?
C103 C104 H10I 109.4 . . ?
H10H C104 H10I 108.0 . . ?
C104 C105 C106 113.5(6) . . ?
C104 C105 H10J 108.9 . . ?
C106 C105 H10J 108.9 . . ?
C104 C105 H10K 108.9 . . ?
C106 C105 H10K 108.9 . . ?
H10J C105 H10K 107.7 . . ?
C105 C106 H10L 109.5 . . ?
C105 C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10L C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C203 C202 C201 111.5(9) . . ?
C203 C202 H20G 109.3 . . ?
C201 C202 H20G 109.3 . . ?
C203 C202 H20H 109.3 . . ?
C201 C202 H20H 109.3 . . ?
H20G C202 H20H 108.0 . . ?
C204 C203 C202 118.6(10) . . ?
C204 C203 H20I 107.7 . . ?
C202 C203 H20I 107.7 . . ?
C204 C203 H20J 107.7 . . ?
C202 C203 H20J 107.7 . . ?
H20I C203 H20J 107.1 . . ?
C203 C204 C205 117.9(9) . . ?
C203 C204 H20K 107.8 . . ?
C205 C204 H20K 107.8 . . ?
C203 C204 H20L 107.8 . . ?
C205 C204 H20L 107.8 . . ?
H20K C204 H20L 107.2 . . ?
C204 C205 C206 121.3(9) . . ?
C204 C205 H20M 107.0 . . ?
C206 C205 H20M 107.0 . . ?
C204 C205 H20N 107.0 . . ?
C206 C205 H20N 107.0 . . ?
H20M C205 H20N 106.8 . . ?
C205 C206 H20O 109.5 . . ?
C205 C206 H20P 109.5 . . ?
H20O C206 H20P 109.5 . . ?
C205 C206 H20R 109.5 . . ?
H20O C206 H20R 109.5 . . ?
H20P C206 H20R 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
Y1 N1 C5 C10 148.6(5) . . . . ?
Y1 N1 C5 C6 -32.0(8) . . . . ?
N1 C5 C6 C7 174.7(4) . . . . ?
C10 C5 C6 C7 -5.9(6) . . . . ?
N1 C5 C6 C19 -6.4(6) . . . . ?
C10 C5 C6 C19 173.0(4) . . . . ?
C5 C6 C7 C8 1.9(6) . . . . ?
C19 C6 C7 C8 -177.0(4) . . . . ?
C6 C7 C8 C9 2.1(6) . . . . ?
C6 C7 C8 C15 -178.9(4) . . . . ?
C7 C8 C9 C10 -2.3(7) . . . . ?
C15 C8 C9 C10 178.7(4) . . . . ?
C8 C9 C10 C5 -1.7(6) . . . . ?
C8 C9 C10 C11 177.4(4) . . . . ?
N1 C5 C10 C9 -174.9(4) . . . . ?
C6 C5 C10 C9 5.7(6) . . . . ?
N1 C5 C10 C11 6.1(6) . . . . ?
C6 C5 C10 C11 -173.4(4) . . . . ?
C9 C10 C11 C12 -119.2(4) . . . . ?
C5 C10 C11 C12 59.8(5) . . . . ?
C9 C10 C11 C14 115.9(4) . . . . ?
C5 C10 C11 C14 -65.0(5) . . . . ?
C9 C10 C11 C13 -1.5(6) . . . . ?
C5 C10 C11 C13 177.5(4) . . . . ?
C9 C8 C15 C18 -1.6(7) . . . . ?
C7 C8 C15 C18 179.5(5) . . . . ?
C9 C8 C15 C17 -121.1(5) . . . . ?
C7 C8 C15 C17 59.9(5) . . . . ?
C9 C8 C15 C16 120.6(5) . . . . ?
C7 C8 C15 C16 -58.3(6) . . . . ?
C7 C6 C19 C22 -118.2(4) . . . . ?
C5 C6 C19 C22 63.0(5) . . . . ?
C7 C6 C19 C20 117.4(4) . . . . ?
C5 C6 C19 C20 -61.5(5) . . . . ?
C7 C6 C19 C21 0.2(5) . . . . ?
C5 C6 C19 C21 -178.7(4) . . . . ?
C27 C23 C24 C25 -0.7(5) . . . . ?
C28 C23 C24 C25 174.1(4) . . . . ?
Y1 C23 C24 C25 -69.4(3) . . . . ?
C27 C23 C24 C29 -173.7(4) . . . . ?
C28 C23 C24 C29 1.1(7) . . . . ?
Y1 C23 C24 C29 117.6(4) . . . . ?
C27 C23 C24 Y1 68.6(3) . . . . ?
C28 C23 C24 Y1 -116.5(4) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C29 C24 C25 C26 173.4(4) . . . . ?
Y1 C24 C25 C26 -68.0(3) . . . . ?
C23 C24 C25 C30 -174.7(4) . . . . ?
C29 C24 C25 C30 -1.6(7) . . . . ?
Y1 C24 C25 C30 117.0(4) . . . . ?
C23 C24 C25 Y1 68.4(3) . . . . ?
C29 C24 C25 Y1 -118.6(4) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C30 C25 C26 C27 175.3(4) . . . . ?
Y1 C25 C26 C27 -65.4(3) . . . . ?
C24 C25 C26 C31 -173.8(4) . . . . ?
C30 C25 C26 C31 1.4(7) . . . . ?
Y1 C25 C26 C31 120.8(5) . . . . ?
C24 C25 C26 Y1 65.5(3) . . . . ?
C30 C25 C26 Y1 -119.3(4) . . . . ?
C25 C26 C27 C23 -0.6(5) . . . . ?
C31 C26 C27 C23 173.4(4) . . . . ?
Y1 C26 C27 C23 -66.0(3) . . . . ?
C25 C26 C27 C32 -171.2(4) . . . . ?
C31 C26 C27 C32 2.8(7) . . . . ?
Y1 C26 C27 C32 123.4(4) . . . . ?
C25 C26 C27 Y1 65.4(3) . . . . ?
C31 C26 C27 Y1 -120.6(5) . . . . ?
C24 C23 C27 C26 0.8(5) . . . . ?
C28 C23 C27 C26 -174.1(4) . . . . ?
Y1 C23 C27 C26 68.1(3) . . . . ?
C24 C23 C27 C32 171.4(4) . . . . ?
C28 C23 C27 C32 -3.6(7) . . . . ?
Y1 C23 C27 C32 -121.3(4) . . . . ?
C24 C23 C27 Y1 -67.3(3) . . . . ?
C28 C23 C27 Y1 117.7(4) . . . . ?
Y2 N2 C05 C010 -56.4(3) . . . . ?
Y2 N2 C05 C06 116.5(4) . . . . ?
N2 C05 C06 C07 -160.6(4) . . . . ?
C010 C05 C06 C07 12.0(5) . . . . ?
Y2 C05 C06 C07 -88.1(4) . . . . ?
N2 C05 C06 C015 21.9(6) . . . . ?
C010 C05 C06 C015 -165.5(4) . . . . ?
Y2 C05 C06 C015 94.3(4) . . . . ?
C05 C06 C07 C08 -1.7(6) . . . . ?
C015 C06 C07 C08 175.9(4) . . . . ?
C06 C07 C08 C09 -6.8(6) . . . . ?
C06 C07 C08 C019 176.3(4) . . . . ?
C07 C08 C09 C010 4.8(6) . . . . ?
C019 C08 C09 C010 -178.3(4) . . . . ?
C08 C09 C010 C05 5.3(6) . . . . ?
C08 C09 C010 C011 -158.4(4) . . . . ?
C08 C09 C010 Y2 87.9(4) . . . . ?
N2 C05 C010 C09 159.7(3) . . . . ?
C06 C05 C010 C09 -13.7(5) . . . . ?
Y2 C05 C010 C09 115.2(3) . . . . ?
N2 C05 C010 C011 -36.9(5) . . . . ?
C06 C05 C010 C011 149.7(4) . . . . ?
Y2 C05 C010 C011 -81.4(3) . . . . ?
N2 C05 C010 Y2 44.5(3) . . . . ?
C06 C05 C010 Y2 -128.9(3) . . . . ?
C09 C010 C011 C012 -129.5(4) . . . . ?
C05 C010 C011 C012 67.3(5) . . . . ?
Y2 C010 C011 C012 -1.4(3) . . . . ?
C09 C010 C011 C013 110.4(4) . . . . ?
C05 C010 C011 C013 -52.9(5) . . . . ?
Y2 C010 C011 C013 -121.5(3) . . . . ?
C09 C010 C011 C014 -6.8(5) . . . . ?
C05 C010 C011 C014 -170.1(4) . . . . ?
Y2 C010 C011 C014 121.2(3) . . . . ?
C07 C06 C015 C018 -6.5(5) . . . . ?
C05 C06 C015 C018 170.9(4) . . . . ?
C07 C06 C015 C017 -124.0(4) . . . . ?
C05 C06 C015 C017 53.5(5) . . . . ?
C07 C06 C015 C016 113.2(4) . . . . ?
C05 C06 C015 C016 -69.4(5) . . . . ?
C09 C08 C019 C022 -119.6(5) . . . . ?
C07 C08 C019 C022 57.2(5) . . . . ?
C09 C08 C019 C020 120.8(5) . . . . ?
C07 C08 C019 C020 -62.5(5) . . . . ?
C09 C08 C019 C021 2.3(6) . . . . ?
C07 C08 C019 C021 179.0(4) . . . . ?
C027 C023 C024 C025 0.3(5) . . . . ?
C032 C023 C024 C025 -174.1(4) . . . . ?
Y2 C023 C024 C025 67.4(3) . . . . ?
C027 C023 C024 C031 174.2(4) . . . . ?
C032 C023 C024 C031 -0.2(7) . . . . ?
Y2 C023 C024 C031 -118.6(4) . . . . ?
C027 C023 C024 Y2 -67.1(3) . . . . ?
C032 C023 C024 Y2 118.5(4) . . . . ?
C023 C024 C025 C026 -0.1(5) . . . . ?
C031 C024 C025 C026 -174.1(4) . . . . ?
Y2 C024 C025 C026 66.7(3) . . . . ?
C023 C024 C025 C030 173.2(4) . . . . ?
C031 C024 C025 C030 -0.9(7) . . . . ?
Y2 C024 C025 C030 -120.1(4) . . . . ?
C023 C024 C025 Y2 -66.7(3) . . . . ?
C031 C024 C025 Y2 119.2(4) . . . . ?
C024 C025 C026 C027 -0.2(5) . . . . ?
C030 C025 C026 C027 -173.6(4) . . . . ?
Y2 C025 C026 C027 66.9(3) . . . . ?
C024 C025 C026 C029 170.7(4) . . . . ?
C030 C025 C026 C029 -2.7(7) . . . . ?
Y2 C025 C026 C029 -122.2(4) . . . . ?
C024 C025 C026 Y2 -67.0(3) . . . . ?
C030 C025 C026 Y2 119.6(4) . . . . ?
C024 C023 C027 C026 -0.4(5) . . . . ?
C032 C023 C027 C026 174.1(4) . . . . ?
Y2 C023 C027 C026 -68.0(3) . . . . ?
C024 C023 C027 C028 -173.8(4) . . . . ?
C032 C023 C027 C028 0.7(7) . . . . ?
Y2 C023 C027 C028 118.5(4) . . . . ?
C024 C023 C027 Y2 67.7(3) . . . . ?
C032 C023 C027 Y2 -117.9(4) . . . . ?
C025 C026 C027 C023 0.3(5) . . . . ?
C029 C026 C027 C023 -170.4(4) . . . . ?
Y2 C026 C027 C023 68.0(3) . . . . ?
C025 C026 C027 C028 173.6(4) . . . . ?
C029 C026 C027 C028 2.8(7) . . . . ?
Y2 C026 C027 C028 -118.8(5) . . . . ?
C025 C026 C027 Y2 -67.6(3) . . . . ?
C029 C026 C027 Y2 121.6(4) . . . . ?
C101 C102 C103 C104 -175.7(6) . . . . ?
C102 C103 C104 C105 -178.9(6) . . . . ?
C103 C104 C105 C106 73.8(8) . . . . ?
C201 C202 C203 C204 -62.2(14) . . . . ?
C202 C203 C204 C205 -172.4(10) . . . . ?
C203 C204 C205 C206 173.5(10) . . . . ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-3

