#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:15:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178642 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/53/4075355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4075355
loop_
_publ_author_name
'Zimmermann, Melanie'
'Törnroos, Karl W.'
'Anwander, Reiner'
_publ_section_title
;
 Implementation of Ln(AlMe4)3as Precursors in Postlanthanidocene Chemistry
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3593
_journal_paper_doi               10.1021/om060244d
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C37 H65 Al2 N2 O Y, C3.5 H4.0'
_chemical_formula_sum            'C40.5 H69 Al2 N2 O Y'
_chemical_formula_weight         742.85
_chemical_name_common
;
(BDPPthf)Y(AlMe4)(AlMe3) toluene solvate
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.7580(10)
_cell_angle_beta                 90.6200(10)
_cell_angle_gamma                106.3560(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4487(6)
_cell_length_b                   12.4523(6)
_cell_length_c                   14.9992(7)
_cell_measurement_reflns_used    16906
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.363
_cell_measurement_theta_min      2.299
_cell_volume                     2125.52(18)
_computing_cell_refinement
;
Bruker (2002). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2002). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2005). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of 
Göttingen, Germany.
;
_computing_structure_solution
;     
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of 
Göttingen, Germany. 
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27884
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  '32 h'
_diffrn_standards_number         502
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14. 
Bruker AXS Inc., Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.9216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                7496
_reflns_number_total             8704
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om060244dsi20060317_031151.cif
_cod_data_source_block           mz1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2125.51(18)
_cod_database_code               4075355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.564361(18) 0.76320(2) 0.693911(15) 0.02266(8) Uani 1 1 d . . .
Al1 Al 0.75156(6) 0.64156(7) 0.68128(5) 0.02952(17) Uani 1 1 d . . .
Al2 Al 0.38614(6) 0.75508(7) 0.83757(5) 0.02652(17) Uani 1 1 d . . .
O O 0.39341(13) 0.72760(15) 0.60803(11) 0.0255(4) Uani 1 1 d . . .
N1 N 0.60648(16) 0.87701(17) 0.60509(14) 0.0250(4) Uani 1 1 d . . .
N2 N 0.24925(16) 0.74089(19) 0.78156(14) 0.0272(4) Uani 1 1 d . . .
C1 C 0.4386(2) 0.6127(2) 0.76825(19) 0.0314(6) Uani 1 1 d . . .
H1A H 0.5193 0.6301 0.7851 0.038 Uiso 1 1 calc R . .
H1B H 0.4244 0.5965 0.7006 0.038 Uiso 1 1 calc R . .
H1C H 0.3970 0.5439 0.7861 0.038 Uiso 1 1 calc R . .
C2 C 0.4967(2) 0.9069(2) 0.82604(17) 0.0286(5) Uani 1 1 d . . .
H2A H 0.4871 0.9105 0.7621 0.034 Uiso 1 1 calc R . .
H2B H 0.5740 0.9076 0.8402 0.034 Uiso 1 1 calc R . .
H2C H 0.4817 0.9749 0.8703 0.034 Uiso 1 1 calc R . .
C3 C 0.3861(3) 0.7667(3) 0.9706(2) 0.0440(7) Uani 1 1 d . . .
H3A H 0.3332 0.6955 0.9779 0.066 Uiso 1 1 calc R . .
H3B H 0.3631 0.8353 1.0044 0.066 Uiso 1 1 calc R . .
H3C H 0.4618 0.7749 0.9959 0.066 Uiso 1 1 calc R . .
C4 C 0.6194(2) 0.5937(2) 0.57941(18) 0.0315(6) Uani 1 1 d . . .
H4A H 0.6206 0.6610 0.5576 0.038 Uiso 1 1 calc R . .
H4B H 0.5481 0.5686 0.6056 0.038 Uiso 1 1 calc R . .
H4C H 0.6267 0.5288 0.5268 0.038 Uiso 1 1 calc R . .
C5 C 0.7449(2) 0.7895(2) 0.78622(19) 0.0362(6) Uani 1 1 d . . .
H5A H 0.6745 0.7714 0.8151 0.043 Uiso 1 1 calc R . .
H5B H 0.7482 0.8533 0.7594 0.043 Uiso 1 1 calc R . .
H5C H 0.8088 0.8137 0.8337 0.043 Uiso 1 1 calc R . .
C6 C 0.7262(3) 0.5096(3) 0.7335(2) 0.0425(7) Uani 1 1 d . . .
H6A H 0.7472 0.4451 0.6900 0.064 Uiso 1 1 calc R . .
H6B H 0.6466 0.4826 0.7431 0.064 Uiso 1 1 calc R . .
H6C H 0.7723 0.5354 0.7936 0.064 Uiso 1 1 calc R . .
C7 C 0.8927(2) 0.6907(3) 0.6269(2) 0.0516(8) Uani 1 1 d . . .
H7A H 0.8949 0.6289 0.5697 0.077 Uiso 1 1 calc R . .
H7B H 0.9564 0.7044 0.6719 0.077 Uiso 1 1 calc R . .
H7C H 0.8974 0.7633 0.6118 0.077 Uiso 1 1 calc R . .
C8 C 0.5076(2) 0.8858(2) 0.55620(18) 0.0287(5) Uani 1 1 d . . .
H8A H 0.5305 0.9113 0.5007 0.034 Uiso 1 1 calc R . .
H8B H 0.4786 0.9462 0.5984 0.034 Uiso 1 1 calc R . .
C9 C 0.4156(2) 0.7709(2) 0.52549(17) 0.0290(5) Uani 1 1 d . . .
H9 H 0.4413 0.7129 0.4761 0.035 Uiso 1 1 calc R . .
C10 C 0.3022(2) 0.7748(2) 0.49059(19) 0.0337(6) Uani 1 1 d . . .
H10A H 0.2967 0.7632 0.4224 0.040 Uiso 1 1 calc R . .
H10B H 0.2883 0.8501 0.5236 0.040 Uiso 1 1 calc R . .
C11 C 0.2212(2) 0.6724(3) 0.51428(18) 0.0337(6) Uani 1 1 d . . .
H11A H 0.2172 0.5970 0.4667 0.040 Uiso 1 1 calc R . .
H11B H 0.1448 0.6816 0.5179 0.040 Uiso 1 1 calc R . .
C12 C 0.2704(2) 0.6770(2) 0.60946(18) 0.0302(5) Uani 1 1 d . . .
H12 H 0.2536 0.5958 0.6148 0.036 Uiso 1 1 calc R . .
C13 C 0.2275(2) 0.7531(3) 0.68949(19) 0.0383(6) Uani 1 1 d . . .
H13A H 0.2620 0.8362 0.6925 0.046 Uiso 1 1 calc R . .
H13B H 0.1452 0.7348 0.6757 0.046 Uiso 1 1 calc R . .
C14 C 0.1548(2) 0.7379(2) 0.83574(17) 0.0292(5) Uani 1 1 d . . .
C15 C 0.0905(2) 0.6308(2) 0.8472(2) 0.0361(6) Uani 1 1 d . . .
C16 C 0.0004(2) 0.6296(3) 0.9020(2) 0.0447(7) Uani 1 1 d . . .
H16 H -0.0428 0.5577 0.9104 0.054 Uiso 1 1 calc R . .
C17 C -0.0269(2) 0.7307(3) 0.9439(2) 0.0455(7) Uani 1 1 d . . .
H17 H -0.0882 0.7285 0.9812 0.055 Uiso 1 1 calc R . .
C18 C 0.0346(2) 0.8350(3) 0.93178(19) 0.0400(7) Uani 1 1 d . . .
H18 H 0.0145 0.9044 0.9604 0.048 Uiso 1 1 calc R . .
C19 C 0.1261(2) 0.8413(2) 0.87809(17) 0.0308(6) Uani 1 1 d . . .
C20 C 0.1133(3) 0.5157(3) 0.7962(2) 0.0460(7) Uani 1 1 d . . .
H20 H 0.1902 0.5362 0.7749 0.055 Uiso 1 1 calc R . .
C21 C 0.1135(4) 0.4379(4) 0.8579(3) 0.0762(12) Uani 1 1 d . . .
H21A H 0.1333 0.3680 0.8222 0.114 Uiso 1 1 calc R . .
H21B H 0.0386 0.4141 0.8788 0.114 Uiso 1 1 calc R . .
H21C H 0.1688 0.4816 0.9125 0.114 Uiso 1 1 calc R . .
C22 C 0.0307(3) 0.4503(3) 0.7087(3) 0.0642(10) Uani 1 1 d . . .
H22A H 0.0321 0.5027 0.6707 0.096 Uiso 1 1 calc R . .
H22B H -0.0454 0.4242 0.7270 0.096 Uiso 1 1 calc R . .
H22C H 0.0522 0.3819 0.6722 0.096 Uiso 1 1 calc R . .
C23 C 0.1930(2) 0.9596(2) 0.86927(19) 0.0367(6) Uani 1 1 d . . .
H23 H 0.2541 0.9471 0.8284 0.044 Uiso 1 1 calc R . .
C24 C 0.1196(3) 1.0120(3) 0.8231(2) 0.0536(8) Uani 1 1 d . . .
H24A H 0.0875 0.9578 0.7610 0.080 Uiso 1 1 calc R . .
H24B H 0.1654 1.0872 0.8169 0.080 Uiso 1 1 calc R . .
H24C H 0.0586 1.0247 0.8617 0.080 Uiso 1 1 calc R . .
C25 C 0.2483(3) 1.0451(3) 0.9643(2) 0.0532(8) Uani 1 1 d . . .
H25A H 0.2928 1.1196 0.9561 0.080 Uiso 1 1 calc R . .
H25B H 0.2975 1.0117 0.9920 0.080 Uiso 1 1 calc R . .
H25C H 0.1900 1.0590 1.0056 0.080 Uiso 1 1 calc R . .
C26 C 0.71055(19) 0.9473(2) 0.58453(18) 0.0264(5) Uani 1 1 d . . .
C27 C 0.7464(2) 0.9157(2) 0.49346(18) 0.0308(5) Uani 1 1 d . . .
C28 C 0.8442(2) 0.9893(3) 0.4729(2) 0.0370(6) Uani 1 1 d . . .
H28 H 0.8669 0.9699 0.4115 0.044 Uiso 1 1 calc R . .
C29 C 0.9081(2) 1.0892(3) 0.5399(2) 0.0387(6) Uani 1 1 d . . .
H29 H 0.9741 1.1384 0.5248 0.046 Uiso 1 1 calc R . .
C30 C 0.8753(2) 1.1175(2) 0.6293(2) 0.0341(6) Uani 1 1 d . . .
H30 H 0.9207 1.1855 0.6757 0.041 Uiso 1 1 calc R . .
C31 C 0.7774(2) 1.0488(2) 0.65320(18) 0.0286(5) Uani 1 1 d . . .
C32 C 0.6845(2) 0.8040(2) 0.41755(19) 0.0358(6) Uani 1 1 d . . .
H32 H 0.6195 0.7604 0.4446 0.043 Uiso 1 1 calc R . .
C33 C 0.6374(3) 0.8278(3) 0.3327(2) 0.0529(8) Uani 1 1 d . . .
H33A H 0.5883 0.8776 0.3531 0.079 Uiso 1 1 calc R . .
H33B H 0.5942 0.7531 0.2875 0.079 Uiso 1 1 calc R . .
H33C H 0.6997 0.8677 0.3033 0.079 Uiso 1 1 calc R . .
C34 C 0.7601(3) 0.7246(3) 0.3858(2) 0.0473(8) Uani 1 1 d . . .
H34A H 0.7164 0.6505 0.3402 0.071 Uiso 1 1 calc R . .
H34B H 0.7891 0.7085 0.4400 0.071 Uiso 1 1 calc R . .
H34C H 0.8233 0.7641 0.3568 0.071 Uiso 1 1 calc R . .
C35 C 0.7427(2) 1.0892(2) 0.75092(18) 0.0309(5) Uani 1 1 d . . .
H35 H 0.6891 1.0190 0.7623 0.037 Uiso 1 1 calc R . .
C36 C 0.8394(3) 1.1365(3) 0.8283(2) 0.0508(8) Uani 1 1 d . . .
H36A H 0.8094 1.1496 0.8893 0.076 Uiso 1 1 calc R . .
H36B H 0.8895 1.2108 0.8240 0.076 Uiso 1 1 calc R . .
H36C H 0.8816 1.0794 0.8213 0.076 Uiso 1 1 calc R . .
C37 C 0.6793(3) 1.1789(3) 0.7580(2) 0.0535(9) Uani 1 1 d . . .
H37A H 0.6162 1.1468 0.7089 0.080 Uiso 1 1 calc R . .
H37B H 0.7302 1.2509 0.7503 0.080 Uiso 1 1 calc R . .
H37C H 0.6506 1.1969 0.8195 0.080 Uiso 1 1 calc R . .
C1S C 0.5792(4) 0.5976(5) 0.0576(4) 0.0983(16) Uani 0.50 1 d P . 1
H1S H 0.6338 0.6649 0.0974 0.118 Uiso 0.83 1 calc PR . 1
C2S C 0.4720(4) 0.5633(5) 0.0806(3) 0.0903(15) Uani 0.50 1 d P A 1
H2S H 0.4516 0.6076 0.1371 0.108 Uiso 0.83 1 calc PR A 1
C3S C 0.3942(3) 0.4672(5) 0.0243(4) 0.1007(17) Uani 0.50 1 d P . 1
H3S H 0.3201 0.4446 0.0420 0.121 Uiso 0.83 1 calc PR . 1
C1SA C 0.5792(4) 0.5976(5) 0.0576(4) 0.0983(16) Uani 0.50 1 d PD . 2
C4SA C 0.6719(13) 0.7014(17) 0.1196(15) 0.118 Uiso 0.17 1 d PD B 2
H4S1 H 0.7417 0.7092 0.0890 0.147 Uiso 0.17 1 calc PR B 2
H4S2 H 0.6838 0.6885 0.1799 0.147 Uiso 0.17 1 calc PR B 2
H4S3 H 0.6500 0.7733 0.1298 0.147 Uiso 0.17 1 calc PR B 2
C2SA C 0.4720(4) 0.5633(5) 0.0806(3) 0.0903(15) Uani 0.50 1 d PD C 2
C4SB C 0.4421(16) 0.6391(18) 0.1700(11) 0.108 Uiso 0.17 1 d PD C 2
H4S4 H 0.5091 0.7036 0.2017 0.135 Uiso 0.17 1 calc PR C 2
H4S5 H 0.4143 0.5913 0.2114 0.135 Uiso 0.17 1 calc PR C 2
H4S6 H 0.3835 0.6714 0.1548 0.135 Uiso 0.17 1 calc PR C 2
C3SA C 0.3942(3) 0.4672(5) 0.0243(4) 0.1007(17) Uani 0.50 1 d PD . 2
C4SC C 0.2734(8) 0.434(2) 0.0483(17) 0.121 Uiso 0.17 1 d PD D 2
H4S7 H 0.2275 0.3666 -0.0027 0.151 Uiso 0.17 1 calc PR D 2
H4S8 H 0.2436 0.5004 0.0568 0.151 Uiso 0.17 1 calc PR D 2
H4S9 H 0.2713 0.4119 0.1062 0.151 Uiso 0.17 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Y O 76.14(6) . .
N1 Y Al1 105.90(5) . .
O Y Al1 136.12(4) . .
N1 Y Al2 128.74(5) . .
O Y Al2 74.78(4) . .
Al1 Y Al2 124.29(2) . .
O Y N1 76.14(6) . .
O Y C1 81.90(7) . .
O Y C2 86.53(7) . .
O Y C4 94.98(7) . .
O Y C5 176.74(8) . .
N1 Y C1 158.01(8) . .
N1 Y C2 96.33(8) . .
C4 Y C5 83.09(8) . .
C4 AL1 C5 109.35(10) . .
Y C4 AL1 83.00(9) . .
Y C5 AL1 84.31(9) . .
C1 Y C2 80.95(8) . .
C1 AL2 C2 109.83(10) . .
Y C1 AL2 82.67(9) . .
Y C2 AL2 83.37(9) . .
C7 Al1 C6 119.09(14) . .
C7 Al1 C4 108.54(13) . .
C6 Al1 C4 105.63(12) . .
C7 Al1 C5 105.35(14) . .
C6 Al1 C5 108.68(13) . .
C4 Al1 C5 109.35(10) . .
C7 Al1 Y 123.74(11) . .
C6 Al1 Y 117.16(10) . .
C4 Al1 Y 55.55(7) . .
C5 Al1 Y 53.95(7) . .
N2 Al2 C3 113.97(12) . .
N2 Al2 C2 106.99(10) . .
C3 Al2 C2 107.93(12) . .
N2 Al2 C1 109.16(10) . .
C3 Al2 C1 108.91(13) . .
C2 Al2 C1 109.83(10) . .
N2 Al2 Y 109.84(7) . .
C3 Al2 Y 136.14(10) . .
C2 Al2 Y 55.60(7) . .
C1 Al2 Y 56.22(7) . .
C12 O C9 110.03(17) . .
C12 O Y 140.75(14) . .
C9 O Y 109.22(12) . .
C26 N1 C8 112.45(19) . .
C26 N1 Y 133.82(15) . .
C8 N1 Y 113.73(14) . .
C14 N2 C13 113.23(19) . .
C14 N2 Al2 119.35(16) . .
C13 N2 Al2 126.48(16) . .
Al2 C1 H1A 109.5 . .
Al2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Al2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Al2 C2 H2A 109.5 . .
Al2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Al2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Al2 C3 H3A 109.5 . .
Al2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Al2 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 . .
Al1 C5 H5A 109.5 . .
Al1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Al1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Al1 C6 H6A 109.5 . .
Al1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Al1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Al1 C7 H7A 109.5 . .
Al1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Al1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C9 112.0(2) . .
N1 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
N1 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
O C9 C8 107.87(19) . .
O C9 C10 104.81(19) . .
C8 C9 C10 116.3(2) . .
O C9 H9 109.2 . .
C8 C9 H9 109.2 . .
C10 C9 H9 109.2 . .
C9 C10 C11 102.1(2) . .
C9 C10 H10A 111.3 . .
C11 C10 H10A 111.3 . .
C9 C10 H10B 111.3 . .
C11 C10 H10B 111.3 . .
H10A C10 H10B 109.2 . .
C10 C11 C12 104.6(2) . .
C10 C11 H11A 110.8 . .
C12 C11 H11A 110.8 . .
C10 C11 H11B 110.8 . .
C12 C11 H11B 110.8 . .
H11A C11 H11B 108.9 . .
O C12 C13 110.8(2) . .
O C12 C11 103.45(19) . .
C13 C12 C11 112.4(2) . .
O C12 H12 110.0 . .
C13 C12 H12 110.0 . .
C11 C12 H12 110.0 . .
N2 C13 C12 115.6(2) . .
N2 C13 H13A 108.4 . .
C12 C13 H13A 108.4 . .
N2 C13 H13B 108.4 . .
C12 C13 H13B 108.4 . .
H13A C13 H13B 107.4 . .
C19 C14 C15 119.6(2) . .
C19 C14 N2 120.6(2) . .
C15 C14 N2 119.8(2) . .
C16 C15 C14 119.2(3) . .
C16 C15 C20 119.7(3) . .
C14 C15 C20 121.1(2) . .
C17 C16 C15 121.1(3) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 119.9(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 121.4(3) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C14 118.8(3) . .
C18 C19 C23 119.1(2) . .
C14 C19 C23 122.1(2) . .
C21 C20 C15 113.5(3) . .
C21 C20 C22 111.4(3) . .
C15 C20 C22 110.2(3) . .
C21 C20 H20 107.1 . .
C15 C20 H20 107.1 . .
C22 C20 H20 107.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 C24 111.3(2) . .
C19 C23 C25 111.3(2) . .
C24 C23 C25 110.3(3) . .
C19 C23 H23 107.9 . .
C24 C23 H23 107.9 . .
C25 C23 H23 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 C26 C27 119.2(2) . .
C31 C26 N1 120.9(2) . .
C27 C26 N1 119.9(2) . .
C28 C27 C26 119.1(2) . .
C28 C27 C32 118.1(2) . .
C26 C27 C32 122.8(2) . .
C29 C28 C27 121.3(3) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 119.4(2) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C31 121.7(3) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C30 C31 C26 119.2(2) . .
C30 C31 C35 118.8(2) . .
C26 C31 C35 121.9(2) . .
C27 C32 C33 112.6(3) . .
C27 C32 C34 111.2(2) . .
C33 C32 C34 109.7(2) . .
C27 C32 H32 107.7 . .
C33 C32 H32 107.7 . .
C34 C32 H32 107.7 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 C37 111.2(2) . .
C31 C35 C36 114.2(2) . .
C37 C35 C36 110.2(3) . .
C31 C35 H35 106.9 . .
C37 C35 H35 106.9 . .
C36 C35 H35 106.9 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C2S C1S C3S 118.1(5) . 2_665
C2S C1S H1S 121.0 . .
C3S C1S H1S 121.0 2_665 .
C3S C2S C1S 121.1(5) . .
C3S C2S H2S 119.4 . .
C1S C2S H2S 119.4 . .
C2S C3S C1S 120.8(4) . 2_665
C2S C3S H3S 119.6 . .
C1S C3S H3S 119.6 2_665 .
H4S1 C4SA H4S2 109.5 . .
H4S1 C4SA H4S3 109.5 . .
H4S2 C4SA H4S3 109.5 . .
H4S4 C4SB H4S5 109.5 . .
H4S4 C4SB H4S6 109.5 . .
H4S5 C4SB H4S6 109.5 . .
H4S7 C4SC H4S8 109.5 . .
H4S7 C4SC H4S9 109.5 . .
H4S8 C4SC H4S9 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y N1 2.178(2) .
Y O 2.3376(15) .
Y Al1 3.0972(8) .
Y Al2 3.1110(7) .
Y C1 2.607(3) .
Y C2 2.584(3) .
Y C4 2.573(3) .
Y C5 2.516(3) .
Al1 C7 1.960(3) .
Al1 C6 1.967(3) .
Al1 C4 2.065(3) .
Al1 C5 2.072(3) .
Al2 N2 1.832(2) .
Al2 C3 1.958(3) .
Al2 C2 2.056(3) .
Al2 C1 2.062(3) .
O C12 1.485(3) .
O C9 1.486(3) .
N1 C26 1.437(3) .
N1 C8 1.472(3) .
N2 C14 1.435(3) .
N2 C13 1.463(3) .
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 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.503(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.518(3) .
C9 H9 1.0000 .
C10 C11 1.521(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.527(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.506(4) .
C12 H12 1.0000 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.407(4) .
C14 C15 1.408(4) .
C15 C16 1.397(4) .
C15 C20 1.523(4) .
C16 C17 1.372(5) .
C16 H16 0.9500 .
C17 C18 1.373(4) .
C17 H17 0.9500 .
C18 C19 1.400(4) .
C18 H18 0.9500 .
C19 C23 1.519(4) .
C20 C21 1.521(5) .
C20 C22 1.525(5) .
C20 H20 1.0000 .
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 1.525(4) .
C23 C25 1.526(4) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C31 1.410(4) .
C26 C27 1.422(3) .
C27 C28 1.400(4) .
C27 C32 1.513(4) .
C28 C29 1.376(4) .
C28 H28 0.9500 .
C29 C30 1.381(4) .
C29 H29 0.9500 .
C30 C31 1.395(4) .
C30 H30 0.9500 .
C31 C35 1.517(4) .
C32 C33 1.533(4) .
C32 C34 1.534(4) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C37 1.521(4) .
C35 C36 1.523(4) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C1S C2S 1.362(6) .
C1S C3S 1.362(7) 2_665
C1S H1S 0.9500 .
C2S C3S 1.353(6) .
C2S H2S 0.9500 .
C3S C1S 1.362(7) 2_665
C3S H3S 0.9500 .
C4SA H4S1 0.9800 .
C4SA H4S2 0.9800 .
C4SA H4S3 0.9800 .
C4SB H4S4 0.9800 .
C4SB H4S5 0.9800 .
C4SB H4S6 0.9800 .
C4SC H4S7 0.9800 .
C4SC H4S8 0.9800 .
C4SC H4S9 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Y Al1 C7 12.55(14) . .
O Y Al1 C7 98.94(14) . .
Al2 Y Al1 C7 -156.54(13) . .
N1 Y Al1 C6 -168.64(12) . .
O Y Al1 C6 -82.25(12) . .
Al2 Y Al1 C6 22.27(11) . .
N1 Y Al1 C4 -77.76(11) . .
O Y Al1 C4 8.63(11) . .
Al2 Y Al1 C4 113.14(10) . .
N1 Y Al1 C5 97.25(12) . .
O Y Al1 C5 -176.37(12) . .
Al2 Y Al1 C5 -71.85(11) . .
N1 Y Al2 N2 52.43(10) . .
O Y Al2 N2 -5.12(9) . .
Al1 Y Al2 N2 -141.06(8) . .
N1 Y Al2 C3 -124.98(16) . .
O Y Al2 C3 177.47(16) . .
Al1 Y Al2 C3 41.53(15) . .
N1 Y Al2 C2 -45.01(11) . .
O Y Al2 C2 -102.55(10) . .
Al1 Y Al2 C2 121.50(9) . .
N1 Y Al2 C1 152.70(11) . .
O Y Al2 C1 95.15(10) . .
Al1 Y Al2 C1 -40.79(9) . .
N1 Y O C12 -162.3(2) . .
Al1 Y O C12 99.1(2) . .
Al2 Y O C12 -25.0(2) . .
N1 Y O C9 17.03(14) . .
Al1 Y O C9 -81.64(15) . .
Al2 Y O C9 154.34(15) . .
O Y N1 C26 -170.6(2) . .
Al1 Y N1 C26 -36.0(2) . .
Al2 Y N1 C26 132.40(19) . .
O Y N1 C8 10.41(15) . .
Al1 Y N1 C8 144.97(15) . .
Al2 Y N1 C8 -46.59(18) . .
C3 Al2 N2 C14 -0.7(2) . .
C2 Al2 N2 C14 -119.91(19) . .
C1 Al2 N2 C14 121.29(19) . .
Y Al2 N2 C14 -178.74(17) . .
C3 Al2 N2 C13 167.4(2) . .
C2 Al2 N2 C13 48.2(2) . .
C1 Al2 N2 C13 -70.6(2) . .
Y Al2 N2 C13 -10.6(2) . .
C26 N1 C8 C9 143.6(2) . .
Y N1 C8 C9 -37.2(2) . .
C12 O C9 C8 139.1(2) . .
Y O C9 C8 -40.4(2) . .
C12 O C9 C10 14.5(3) . .
Y O C9 C10 -165.00(16) . .
N1 C8 C9 O 51.7(3) . .
N1 C8 C9 C10 169.1(2) . .
O C9 C10 C11 -32.6(3) . .
C8 C9 C10 C11 -151.6(2) . .
C9 C10 C11 C12 39.1(3) . .
C9 O C12 C13 -110.9(2) . .
Y O C12 C13 68.4(3) . .
C9 O C12 C11 9.7(3) . .
Y O C12 C11 -171.01(17) . .
C10 C11 C12 O -30.2(3) . .
C10 C11 C12 C13 89.3(3) . .
C14 N2 C13 C12 -137.5(2) . .
Al2 N2 C13 C12 53.8(3) . .
O C12 C13 N2 -78.5(3) . .
C11 C12 C13 N2 166.3(2) . .
C13 N2 C14 C19 -74.9(3) . .
Al2 N2 C14 C19 94.7(3) . .
C13 N2 C14 C15 105.4(3) . .
Al2 N2 C14 C15 -84.9(3) . .
C19 C14 C15 C16 -1.1(4) . .
N2 C14 C15 C16 178.5(2) . .
C19 C14 C15 C20 175.1(3) . .
N2 C14 C15 C20 -5.3(4) . .
C14 C15 C16 C17 0.6(4) . .
C20 C15 C16 C17 -175.7(3) . .
C15 C16 C17 C18 0.4(5) . .
C16 C17 C18 C19 -0.8(5) . .
C17 C18 C19 C14 0.2(4) . .
C17 C18 C19 C23 -178.3(3) . .
C15 C14 C19 C18 0.7(4) . .
N2 C14 C19 C18 -178.9(2) . .
C15 C14 C19 C23 179.2(2) . .
N2 C14 C19 C23 -0.4(4) . .
C16 C15 C20 C21 -48.2(4) . .
C14 C15 C20 C21 135.6(3) . .
C16 C15 C20 C22 77.6(4) . .
C14 C15 C20 C22 -98.6(3) . .
C18 C19 C23 C24 -61.4(3) . .
C14 C19 C23 C24 120.1(3) . .
C18 C19 C23 C25 62.2(3) . .
C14 C19 C23 C25 -116.3(3) . .
C8 N1 C26 C31 110.2(3) . .
Y N1 C26 C31 -68.8(3) . .
C8 N1 C26 C27 -68.9(3) . .
Y N1 C26 C27 112.1(2) . .
C31 C26 C27 C28 -3.3(4) . .
N1 C26 C27 C28 175.9(2) . .
C31 C26 C27 C32 175.6(2) . .
N1 C26 C27 C32 -5.3(4) . .
C26 C27 C28 C29 2.3(4) . .
C32 C27 C28 C29 -176.6(3) . .
C27 C28 C29 C30 0.1(4) . .
C28 C29 C30 C31 -1.5(4) . .
C29 C30 C31 C26 0.5(4) . .
C29 C30 C31 C35 -176.1(2) . .
C27 C26 C31 C30 1.9(4) . .
N1 C26 C31 C30 -177.2(2) . .
C27 C26 C31 C35 178.4(2) . .
N1 C26 C31 C35 -0.7(4) . .
C28 C27 C32 C33 -64.0(3) . .
C26 C27 C32 C33 117.2(3) . .
C28 C27 C32 C34 59.6(3) . .
C26 C27 C32 C34 -119.2(3) . .
C30 C31 C35 C37 82.8(3) . .
C26 C31 C35 C37 -93.7(3) . .
C30 C31 C35 C36 -42.7(3) . .
C26 C31 C35 C36 140.8(3) . .
C3S C1S C2S C3S 0.4(7) 2_665 .
C1S C2S C3S C1S -0.4(7) . 2_665
