#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001728.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_7001728
loop_
_publ_author_name
'Venugopal, Ajay'
'Kamps, Ina'
'Bojer, Daniel'
'Berger, Raphael J. F.'
'Mix, Andreas'
'Willner, Alexander'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Neutral ligand induced methane elimination from rare-earth metal
 tetramethylaluminates up to the six-coordinate carbide state
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5755
_journal_paper_doi               10.1039/b905271b
_journal_year                    2009
_chemical_formula_sum            'C32 H75 Al5 N3 Y3'
_chemical_formula_weight         903.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.870(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5402(18)
_cell_length_b                   17.210(2)
_cell_length_c                   14.068(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      4.39
_cell_volume                     2288.0(6)
_computing_cell_refinement       'STOE IPDS-1 software package'
_computing_data_collection       'STOE IPDS-1 software package'
_computing_data_reduction        'STOE IPDS-1 software package'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35996
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  0.6970
_exptl_absorpt_correction_T_min  0.2036
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0555
_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)+(0.0681P)²+5.6413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                3754
_reflns_number_total             5097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905271b.txt
_cod_data_source_block           compound_3_CCDC_679431
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2288.1(6)
_cod_original_sg_symbol_H-M      'P2(1)/m '
_cod_database_code               7001728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Y1 Y 0.30779(7) 0.2500 0.19828(4) 0.01980(17) Uani 1 2 d S . .
Y2 Y 0.54824(5) 0.35056(3) 0.36757(3) 0.02018(14) Uani 1 1 d . . .
Al1 Al 0.23690(15) 0.33962(8) 0.38904(10) 0.0219(3) Uani 1 1 d . . .
Al2 Al 0.60531(17) 0.45339(9) 0.19969(12) 0.0293(4) Uani 1 1 d . . .
Al3 Al 0.4769(2) 0.2500 0.53109(14) 0.0232(4) Uani 1 2 d S . .
N1 N 0.1721(5) 0.3180(3) 0.0380(3) 0.0322(10) Uani 1 1 d . . .
N2 N 0.3739(6) 0.2500 0.0121(4) 0.0249(13) Uani 1 2 d S . .
C1 C 0.0920(8) 0.3913(5) 0.0200(5) 0.0519(19) Uani 1 1 d . . .
H1A H 0.062(8) 0.403(5) -0.048(6) 0.07(2) Uiso 1 1 d . . .
H1B H 0.154(9) 0.445(5) 0.043(6) 0.07(2) Uiso 1 1 d . . .
H1C H 0.005(8) 0.390(4) 0.051(5) 0.06(2) Uiso 1 1 d . . .
C2 C 0.5081(9) 0.2500 -0.0284(7) 0.0356(19) Uani 1 2 d S . .
H2A H 0.486(8) 0.2500 -0.099(6) 0.022(19) Uiso 1 2 d S . .
H2B H 0.555(7) 0.208(3) -0.006(5) 0.043(18) Uiso 1 1 d . . .
C3 C 0.0851(9) 0.2500 0.0100(6) 0.039(2) Uani 1 2 d S . .
H3A H 0.051(8) 0.2500 -0.056(6) 0.03(2) Uiso 1 2 d S . .
H3B H -0.001(7) 0.2500 0.055(5) 0.016(17) Uiso 1 2 d S . .
C4 C 0.2921(6) 0.3192(4) -0.0173(4) 0.0323(12) Uani 1 1 d . . .
H4A H 0.343(6) 0.370(3) 0.003(4) 0.034(16) Uiso 1 1 d . . .
H4B H 0.256(6) 0.317(3) -0.088(4) 0.024(13) Uiso 1 1 d . . .
C11 C 0.1078(7) 0.3543(5) 0.4856(5) 0.0395(14) Uani 1 1 d . . .
H11A H 0.154(8) 0.358(4) 0.546(6) 0.06(2) Uiso 1 1 d . . .
H11B H 0.057(15) 0.316(8) 0.500(10) 0.16(6) Uiso 1 1 d . . .
H11C H 0.070(11) 0.404(7) 0.478(7) 0.11(3) Uiso 1 1 d . . .
C12 C 0.1120(8) 0.3506(5) 0.2598(5) 0.0453(17) Uani 1 1 d . . .
H12A H 0.163(11) 0.393(6) 0.207(8) 0.13(4) Uiso 1 1 d . . .
H12B H 0.071(8) 0.315(5) 0.224(6) 0.06(2) Uiso 1 1 d . . .
H12C H 0.058(10) 0.380(5) 0.279(6) 0.09(3) Uiso 1 1 d . . .
C13 C 0.3466(7) 0.4437(3) 0.3946(5) 0.0335(13) Uani 1 1 d . . .
H13A H 0.406(9) 0.460(5) 0.460(6) 0.08(3) Uiso 1 1 d . . .
H13B H 0.264(7) 0.479(4) 0.406(5) 0.046(18) Uiso 1 1 d . . .
H13C H 0.381(7) 0.468(4) 0.345(5) 0.05(2) Uiso 1 1 d . . .
C21 C 0.7542(7) 0.4312(5) 0.1185(5) 0.0451(16) Uani 1 1 d . . .
H21A H 0.710(7) 0.433(4) 0.051(5) 0.050(19) Uiso 1 1 d . . .
H21B H 0.780(7) 0.378(4) 0.135(5) 0.05(2) Uiso 1 1 d . . .
H21C H 0.831(9) 0.471(4) 0.132(5) 0.07(2) Uiso 1 1 d . . .
C22 C 0.4997(9) 0.5520(4) 0.1709(7) 0.0544(19) Uani 1 1 d . . .
H22A H 0.451(11) 0.550(6) 0.108(8) 0.11(4) Uiso 1 1 d . . .
H22B H 0.555(16) 0.610(9) 0.182(10) 0.19(6) Uiso 1 1 d . . .
H22C H 0.446(12) 0.565(6) 0.223(8) 0.11(4) Uiso 1 1 d . . .
C23 C 0.7107(7) 0.4663(4) 0.3387(5) 0.0358(13) Uani 1 1 d . . .
H23A H 0.666(8) 0.487(4) 0.400(6) 0.07(2) Uiso 1 1 d . . .
H23B H 0.777(7) 0.435(4) 0.364(5) 0.044(19) Uiso 1 1 d . . .
H23C H 0.754(8) 0.504(5) 0.317(5) 0.06(2) Uiso 1 1 d . . .
C24 C 0.4708(6) 0.3603(3) 0.2008(4) 0.0241(11) Uani 1 1 d . . .
H24A H 0.389(8) 0.387(4) 0.164(5) 0.06(2) Uiso 1 1 d . . .
H24B H 0.500(8) 0.334(4) 0.159(5) 0.05(2) Uiso 1 1 d . . .
C31 C 0.3807(12) 0.2500 0.6457(7) 0.052(3) Uani 1 2 d S . .
H31A H 0.441(16) 0.2500 0.711(12) 0.14(6) Uiso 1 2 d SD . .
H31B H 0.339(15) 0.208(4) 0.643(10) 0.19(7) Uiso 1 1 d D . .
C32 C 0.6217(7) 0.3399(3) 0.5506(4) 0.0353(13) Uani 1 1 d . . .
H32A H 0.644(7) 0.329(4) 0.610(5) 0.043(18) Uiso 1 1 d . . .
H32B H 0.712(9) 0.340(4) 0.524(6) 0.07(3) Uiso 1 1 d . . .
H32C H 0.591(8) 0.400(4) 0.546(5) 0.06(2) Uiso 1 1 d . . .
C33 C 0.3764(7) 0.2500 0.3907(5) 0.0185(13) Uani 1 2 d S . .
C40 C 0.7277(8) 0.2500 0.3376(6) 0.0297(16) Uani 1 2 d S . .
H40A H 0.802(17) 0.2500 0.376(9) 0.14(6) Uiso 1 2 d SD . .
H40B H 0.741(9) 0.294(3) 0.285(6) 0.09(3) Uiso 1 1 d D . .
C71 C -0.0905(12) 0.1934(6) 0.7572(8) 0.050(4) Uani 0.50 1 d PG A -1
C72 C -0.1980(9) 0.2185(7) 0.8046(6) 0.051(5) Uani 0.50 1 d PG A -1
H72 H -0.2594 0.1819 0.8281 0.061 Uiso 0.50 1 calc PR A -1
C73 C -0.2168(7) 0.2961(8) 0.8182(5) 0.038(4) Uani 0.50 1 d PG A -1
H73 H -0.2914 0.3136 0.8512 0.045 Uiso 0.50 1 calc PR A -1
C74 C -0.1282(11) 0.3486(6) 0.7844(7) 0.053(4) Uani 0.50 1 d PG A -1
H74 H -0.1413 0.4026 0.7938 0.064 Uiso 0.50 1 calc PR A -1
C75 C -0.0208(9) 0.3235(7) 0.7369(6) 0.074(7) Uani 0.50 1 d PG A -1
H75 H 0.0406 0.3602 0.7137 0.088 Uiso 0.50 1 calc PR A -1
C76 C -0.0022(8) 0.2502(7) 0.7234(5) 0.084(7) Uani 1 2 d SG A -1
H76 H 0.0727 0.2341 0.6900 0.101 Uiso 0.50 1 calc PR A -1
C77 C -0.077(2) 0.1050(12) 0.7437(14) 0.086(7) Uani 0.50 1 d P A -1
H77A H 0.0028 0.0941 0.7090 0.129 Uiso 0.25 1 calc PR A -1
H77B H -0.1645 0.0850 0.7070 0.129 Uiso 0.25 1 calc PR A -1
H77C H -0.0616 0.0796 0.8067 0.129 Uiso 0.25 1 calc PR A -1
H77D H -0.1517 0.0784 0.7728 0.129 Uiso 0.25 1 calc PR A -1
H77E H 0.0156 0.0875 0.7748 0.129 Uiso 0.25 1 calc PR A -1
H77F H -0.0872 0.0928 0.6751 0.129 Uiso 0.25 1 calc PR A -1
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'
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
_geom_angle_publ_flag
C24 Y1 C24 101.5(3) . 4_565 ?
C24 Y1 C33 85.37(15) . . ?
C24 Y1 C33 85.37(15) 4_565 . ?
C24 Y1 N1 84.69(16) . . ?
C24 Y1 N1 125.21(15) 4_565 . ?
C33 Y1 N1 149.19(12) . . ?
C24 Y1 N1 125.21(15) . 4_565 ?
C24 Y1 N1 84.69(16) 4_565 4_565 ?
C33 Y1 N1 149.19(12) . 4_565 ?
N1 Y1 N1 51.2(2) . 4_565 ?
C24 Y1 C12 158.9(2) . 4_565 ?
C24 Y1 C12 88.0(2) 4_565 4_565 ?
C33 Y1 C12 76.58(17) . 4_565 ?
N1 Y1 C12 105.32(18) . 4_565 ?
N1 Y1 C12 73.99(16) 4_565 4_565 ?
C24 Y1 C12 88.0(2) . . ?
C24 Y1 C12 158.9(2) 4_565 . ?
C33 Y1 C12 76.58(17) . . ?
N1 Y1 C12 73.99(16) . . ?
N1 Y1 C12 105.32(18) 4_565 . ?
C12 Y1 C12 77.4(4) 4_565 . ?
C24 Y1 N2 77.75(14) . . ?
C24 Y1 N2 77.75(14) 4_565 . ?
C33 Y1 N2 153.07(19) . . ?
N1 Y1 N2 50.13(13) . . ?
N1 Y1 N2 50.12(13) 4_565 . ?
C12 Y1 N2 122.98(17) 4_565 . ?
C12 Y1 N2 122.98(17) . . ?
C24 Y1 Al1 79.85(13) . . ?
C24 Y1 Al1 124.04(12) 4_565 . ?
C33 Y1 Al1 38.68(10) . . ?
N1 Y1 Al1 110.69(10) . . ?
N1 Y1 Al1 139.82(10) 4_565 . ?
C12 Y1 Al1 79.23(17) 4_565 . ?
C12 Y1 Al1 38.67(13) . . ?
N2 Y1 Al1 151.62(3) . . ?
C24 Y1 Al1 124.04(12) . 4_565 ?
C24 Y1 Al1 79.85(13) 4_565 4_565 ?
C33 Y1 Al1 38.68(10) . 4_565 ?
N1 Y1 Al1 139.81(10) . 4_565 ?
N1 Y1 Al1 110.69(10) 4_565 4_565 ?
C12 Y1 Al1 38.67(13) 4_565 4_565 ?
C12 Y1 Al1 79.23(17) . 4_565 ?
N2 Y1 Al1 151.62(3) . 4_565 ?
Al1 Y1 Al1 56.74(5) . 4_565 ?
C24 Y1 Y2 42.05(12) . . ?
C24 Y1 Y2 91.01(12) 4_565 . ?
C33 Y1 Y2 43.60(10) . . ?
N1 Y1 Y2 122.90(11) . . ?
N1 Y1 Y2 165.31(9) 4_565 . ?
C12 Y1 Y2 119.99(13) 4_565 . ?
C12 Y1 Y2 83.48(16) . . ?
N2 Y1 Y2 115.23(10) . . ?
Al1 Y1 Y2 53.00(3) . . ?
Al1 Y1 Y2 82.22(3) 4_565 . ?
C24 Y1 Y2 91.01(12) . 4_565 ?
C24 Y1 Y2 42.05(12) 4_565 4_565 ?
C33 Y1 Y2 43.60(10) . 4_565 ?
N1 Y1 Y2 165.31(9) . 4_565 ?
N1 Y1 Y2 122.90(11) 4_565 4_565 ?
C12 Y1 Y2 83.47(16) 4_565 4_565 ?
C12 Y1 Y2 119.99(13) . 4_565 ?
N2 Y1 Y2 115.23(10) . 4_565 ?
Al1 Y1 Y2 82.22(3) . 4_565 ?
Al1 Y1 Y2 53.00(3) 4_565 4_565 ?
Y2 Y1 Y2 58.79(2) . 4_565 ?
C24 Y1 H12B 103.1(18) . . ?
C24 Y1 H12B 153.7(17) 4_565 . ?
C33 Y1 H12B 87.5(17) . . ?
N1 Y1 H12B 66.6(17) . . ?
N1 Y1 H12B 88.6(18) 4_565 . ?
C12 Y1 H12B 65.7(17) 4_565 . ?
C12 Y1 H12B 17.9(18) . . ?
N2 Y1 H12B 116.5(17) . . ?
Al1 Y1 H12B 52.8(18) . . ?
Al1 Y1 H12B 78.8(16) 4_565 . ?
Y2 Y1 H12B 101.1(18) . . ?
Y2 Y1 H12B 128.1(16) 4_565 . ?
C24 Y1 H24A 22.7(17) . . ?
C24 Y1 H24A 120.6(17) 4_565 . ?
C33 Y1 H24A 98.8(16) . . ?
N1 Y1 H24A 64.2(17) . . ?
N1 Y1 H24A 111.4(16) 4_565 . ?
C12 Y1 H24A 150.9(17) 4_565 . ?
C12 Y1 H24A 73.6(17) . . ?
N2 Y1 H24A 72.9(16) . . ?
Al1 Y1 H24A 79.7(16) . . ?
Al1 Y1 H24A 134.5(16) 4_565 . ?
Y2 Y1 H24A 59.2(17) . . ?
Y2 Y1 H24A 113.3(17) 4_565 . ?
H12B Y1 H24A 86(2) . . ?
C24 Y1 H24B 19.3(17) . . ?
C24 Y1 H24B 88.1(18) 4_565 . ?
C33 Y1 H24B 98.1(17) . . ?
N1 Y1 H24B 81.1(17) . . ?
N1 Y1 H24B 110.6(17) 4_565 . ?
C12 Y1 H24B 173.6(17) 4_565 . ?
C12 Y1 H24B 105.0(17) . . ?
N2 Y1 H24B 60.9(17) . . ?
Al1 Y1 H24B 98.9(17) . . ?
Al1 Y1 H24B 135.4(17) 4_565 . ?
Y2 Y1 H24B 55.1(17) . . ?
Y2 Y1 H24B 90.2(17) 4_565 . ?
H12B Y1 H24B 118(2) . . ?
H24A Y1 H24B 33(2) . . ?
C24 Y2 C33 93.3(2) . . ?
C24 Y2 C40 90.5(2) . . ?
C33 Y2 C40 91.12(17) . . ?
C24 Y2 C13 88.0(2) . . ?
C33 Y2 C13 83.84(18) . . ?
C40 Y2 C13 174.65(19) . . ?
C24 Y2 C32 177.6(2) . . ?
C33 Y2 C32 85.0(2) . . ?
C40 Y2 C32 91.2(3) . . ?
C13 Y2 C32 90.2(2) . . ?
C24 Y2 C23 84.38(19) . . ?
C33 Y2 C23 174.5(2) . . ?
C40 Y2 C23 93.9(2) . . ?
C13 Y2 C23 91.1(2) . . ?
C32 Y2 C23 97.2(2) . . ?
C24 Y2 Al3 136.14(13) . . ?
C33 Y2 Al3 42.91(15) . . ?
C40 Y2 Al3 87.89(17) . . ?
C13 Y2 Al3 89.62(14) . . ?
C32 Y2 Al3 42.31(14) . . ?
C23 Y2 Al3 139.46(15) . . ?
C24 Y2 Al1 85.77(13) . . ?
C33 Y2 Al1 41.95(12) . . ?
C40 Y2 Al1 132.36(13) . . ?
C13 Y2 Al1 42.40(14) . . ?
C32 Y2 Al1 91.84(16) . . ?
C23 Y2 Al1 132.74(16) . . ?
Al3 Y2 Al1 64.15(5) . . ?
C24 Y2 Al2 42.10(13) . . ?
C33 Y2 Al2 135.08(16) . . ?
C40 Y2 Al2 94.09(17) . . ?
C13 Y2 Al2 88.25(14) . . ?
C32 Y2 Al2 139.34(14) . . ?
C23 Y2 Al2 42.30(15) . . ?
Al3 Y2 Al2 177.29(5) . . ?
Al1 Y2 Al2 113.15(5) . . ?
C24 Y2 Y2 94.07(13) . 4_565 ?
C33 Y2 Y2 44.73(11) . 4_565 ?
C40 Y2 Y2 46.42(13) . 4_565 ?
C13 Y2 Y2 128.57(14) . 4_565 ?
C32 Y2 Y2 85.93(13) . 4_565 ?
C23 Y2 Y2 140.29(16) . 4_565 ?
Al3 Y2 Y2 55.16(2) . 4_565 ?
Al1 Y2 Y2 86.44(3) . 4_565 ?
Al2 Y2 Y2 125.34(3) . 4_565 ?
C24 Y2 Y1 43.92(12) . . ?
C33 Y2 Y1 49.76(15) . . ?
C40 Y2 Y1 86.77(17) . . ?
C13 Y2 Y1 88.60(15) . . ?
C32 Y2 Y1 134.56(14) . . ?
C23 Y2 Y1 128.28(14) . . ?
Al3 Y2 Y1 92.26(4) . . ?
Al1 Y2 Y1 58.75(3) . . ?
Al2 Y2 Y1 86.02(4) . . ?
Y2 Y2 Y1 60.606(11) 4_565 . ?
C24 Y2 H13C 73.4(16) . . ?
C33 Y2 H13C 99.0(16) . . ?
C40 Y2 H13C 161.4(17) . . ?
C13 Y2 H13C 20.5(16) . . ?
C32 Y2 H13C 105.1(16) . . ?
C23 Y2 H13C 75.6(16) . . ?
Al3 Y2 H13C 110.1(17) . . ?
Al1 Y2 H13C 57.3(16) . . ?
Al2 Y2 H13C 67.7(17) . . ?
Y2 Y2 H13C 141.8(16) 4_565 . ?
Y1 Y2 H13C 88.0(16) . . ?
C24 Y2 H32B 160(2) . . ?
C33 Y2 H32B 100.3(19) . . ?
C40 Y2 H32B 74.9(19) . . ?
C13 Y2 H32B 107.7(19) . . ?
C32 Y2 H32B 22.2(19) . . ?
C23 Y2 H32B 83.2(19) . . ?
Al3 Y2 H32B 58.2(19) . . ?
Al1 Y2 H32B 114(2) . . ?
Al2 Y2 H32B 124.2(19) . . ?
Y2 Y2 H32B 85.7(17) 4_565 . ?
Y1 Y2 H32B 145.0(18) . . ?
H13C Y2 H32B 118(2) . . ?
C24 Y2 H40B 74(2) . . ?
C33 Y2 H40B 109.7(14) . . ?
C40 Y2 H40B 24.9(17) . . ?
C13 Y2 H40B 157.4(19) . . ?
C32 Y2 H40B 109(2) . . ?
C23 Y2 H40B 74.4(14) . . ?
Al3 Y2 H40B 112.7(18) . . ?
Al1 Y2 H40B 144.6(16) . . ?
Al2 Y2 H40B 69.3(18) . . ?
Y2 Y2 H40B 67.2(14) 4_565 . ?
Y1 Y2 H40B 87.0(18) . . ?
H13C Y2 H40B 137(3) . . ?
H32B Y2 H40B 88(3) . . ?
C11 Al1 C33 124.0(3) . . ?
C11 Al1 C12 105.0(3) . . ?
C33 Al1 C12 112.4(3) . . ?
C11 Al1 C13 102.9(3) . . ?
C33 Al1 C13 109.2(2) . . ?
C12 Al1 C13 100.6(3) . . ?
C11 Al1 Y2 140.7(2) . . ?
C33 Al1 Y2 53.15(15) . . ?
C12 Al1 Y2 111.5(2) . . ?
C13 Al1 Y2 56.85(18) . . ?
C11 Al1 Y1 148.4(2) . . ?
C33 Al1 Y1 55.90(18) . . ?
C12 Al1 Y1 58.01(19) . . ?
C13 Al1 Y1 106.33(18) . . ?
Y2 Al1 Y1 68.24(3) . . ?
C21 Al2 C22 115.6(4) . . ?
C21 Al2 C24 110.7(3) . . ?
C22 Al2 C24 111.6(3) . . ?
C21 Al2 C23 105.7(3) . . ?
C22 Al2 C23 105.4(4) . . ?
C24 Al2 C23 107.3(2) . . ?
C21 Al2 Y2 123.5(2) . . ?
C22 Al2 Y2 120.8(3) . . ?
C24 Al2 Y2 50.62(15) . . ?
C23 Al2 Y2 56.73(18) . . ?
C31 Al3 C32 105.7(3) . . ?
C31 Al3 C32 105.7(3) . 4_565 ?
C32 Al3 C32 96.9(4) . 4_565 ?
C31 Al3 C33 125.1(4) . . ?
C32 Al3 C33 109.9(2) . . ?
C32 Al3 C33 109.9(2) 4_565 . ?
C31 Al3 Y2 143.44(10) . 4_565 ?
C32 Al3 Y2 108.2(2) . 4_565 ?
C32 Al3 Y2 57.17(18) 4_565 4_565 ?
C33 Al3 Y2 53.10(13) . 4_565 ?
C31 Al3 Y2 143.44(10) . . ?
C32 Al3 Y2 57.17(18) . . ?
C32 Al3 Y2 108.2(2) 4_565 . ?
C33 Al3 Y2 53.10(13) . . ?
Y2 Al3 Y2 69.67(5) 4_565 . ?
C3 N1 C4 109.0(5) . . ?
C3 N1 C1 112.2(5) . . ?
C4 N1 C1 108.6(5) . . ?
C3 N1 Y1 93.9(4) . . ?
C4 N1 Y1 97.4(3) . . ?
C1 N1 Y1 133.5(4) . . ?
C4 N2 C4 110.1(6) 4_565 . ?
C4 N2 C2 110.6(4) 4_565 . ?
C4 N2 C2 110.6(4) . . ?
C4 N2 Y1 94.9(3) 4_565 . ?
C4 N2 Y1 94.9(3) . . ?
C2 N2 Y1 133.5(5) . . ?
N1 C1 H1A 115(5) . . ?
N1 C1 H1B 115(4) . . ?
H1A C1 H1B 101(6) . . ?
N1 C1 H1C 110(4) . . ?
H1A C1 H1C 106(6) . . ?
H1B C1 H1C 109(6) . . ?
N2 C2 H2A 108(4) . . ?
N2 C2 H2B 107(4) . . ?
H2A C2 H2B 112(5) . . ?
N1 C3 N1 106.9(6) . 4_565 ?
N1 C3 H3A 112(2) . . ?
N1 C3 H3A 112(2) 4_565 . ?
N1 C3 H3B 107(2) . . ?
N1 C3 H3B 107(2) 4_565 . ?
H3A C3 H3B 112(6) . . ?
N2 C4 N1 105.4(4) . . ?
N2 C4 H4A 114(3) . . ?
N1 C4 H4A 104(3) . . ?
N2 C4 H4B 110(3) . . ?
N1 C4 H4B 110(3) . . ?
H4A C4 H4B 113(4) . . ?
Al1 C11 H11A 113(5) . . ?
Al1 C11 H11B 120(9) . . ?
H11A C11 H11B 93(9) . . ?
Al1 C11 H11C 108(6) . . ?
H11A C11 H11C 99(7) . . ?
H11B C11 H11C 121(10) . . ?
Al1 C12 Y1 83.3(2) . . ?
Al1 C12 H12A 112(5) . . ?
Y1 C12 H12A 81(5) . . ?
Al1 C12 H12B 129(5) . . ?
Y1 C12 H12B 69(5) . . ?
H12A C12 H12B 105(7) . . ?
Al1 C12 H12C 94(7) . . ?
Y1 C12 H12C 178(7) . . ?
H12A C12 H12C 99(8) . . ?
H12B C12 H12C 113(8) . . ?
Al1 C13 Y2 80.75(18) . . ?
Al1 C13 H13A 119(5) . . ?
Y2 C13 H13A 89(5) . . ?
Al1 C13 H13B 97(4) . . ?
Y2 C13 H13B 177(4) . . ?
H13A C13 H13B 92(6) . . ?
Al1 C13 H13C 126(4) . . ?
Y2 C13 H13C 79(4) . . ?
H13A C13 H13C 110(6) . . ?
H13B C13 H13C 103(5) . . ?
Al2 C21 H21A 108(4) . . ?
Al2 C21 H21B 103(4) . . ?
H21A C21 H21B 108(6) . . ?
Al2 C21 H21C 109(4) . . ?
H21A C21 H21C 111(6) . . ?
H21B C21 H21C 117(6) . . ?
Al2 C22 H22A 110(6) . . ?
Al2 C22 H22B 121(7) . . ?
H22A C22 H22B 109(10) . . ?
Al2 C22 H22C 110(6) . . ?
H22A C22 H22C 118(9) . . ?
H22B C22 H22C 89(8) . . ?
Al2 C23 Y2 81.0(2) . . ?
Al2 C23 H23A 126(4) . . ?
Y2 C23 H23A 79(4) . . ?
Al2 C23 H23B 124(4) . . ?
Y2 C23 H23B 83(4) . . ?
H23A C23 H23B 103(6) . . ?
Al2 C23 H23C 86(5) . . ?
Y2 C23 H23C 167(5) . . ?
H23A C23 H23C 108(6) . . ?
H23B C23 H23C 105(7) . . ?
Al2 C24 Y2 87.27(19) . . ?
Al2 C24 Y1 178.7(3) . . ?
Y2 C24 Y1 94.04(17) . . ?
Al2 C24 H24A 95(4) . . ?
Y2 C24 H24A 132(4) . . ?
Y1 C24 H24A 84(4) . . ?
Al2 C24 H24B 99(5) . . ?
Y2 C24 H24B 126(5) . . ?
Y1 C24 H24B 81(5) . . ?
H24A C24 H24B 101(6) . . ?
Al3 C31 H31A 118(9) . . ?
Al3 C31 H31B 104(10) . . ?
H31A C31 H31B 104(10) . . ?
Al3 C32 Y2 80.53(19) . . ?
Al3 C32 H32A 92(5) . . ?
Y2 C32 H32A 171(5) . . ?
Al3 C32 H32B 123(5) . . ?
Y2 C32 H32B 76(5) . . ?
H32A C32 H32B 105(6) . . ?
Al3 C32 H32C 123(4) . . ?
Y2 C32 H32C 80(4) . . ?
H32A C32 H32C 108(6) . . ?
H32B C32 H32C 103(6) . . ?
Al1 C33 Al1 98.5(3) . 4_565 ?
Al1 C33 Al3 103.1(2) . . ?
Al1 C33 Al3 103.1(2) 4_565 . ?
Al1 C33 Y2 171.1(3) . 4_565 ?
Al1 C33 Y2 84.90(6) 4_565 4_565 ?
Al3 C33 Y2 84.0(2) . 4_565 ?
Al1 C33 Y2 84.90(6) . . ?
Al1 C33 Y2 171.1(3) 4_565 . ?
Al3 C33 Y2 84.0(2) . . ?
Y2 C33 Y2 90.5(2) 4_565 . ?
Al1 C33 Y1 85.4(2) . . ?
Al1 C33 Y1 85.4(2) 4_565 . ?
Al3 C33 Y1 166.7(3) . . ?
Y2 C33 Y1 86.64(17) 4_565 . ?
Y2 C33 Y1 86.64(17) . . ?
Y2 C40 Y2 87.2(2) 4_565 . ?
Y2 C40 H40A 116(7) 4_565 . ?
Y2 C40 H40A 116(7) . . ?
Y2 C40 H40B 138(5) 4_565 . ?
Y2 C40 H40B 77(4) . . ?
H40A C40 H40B 106(8) . . ?
C72 C71 C76 117.8 . . ?
C72 C71 C77 116.9(13) . . ?
C76 C71 C77 125.4(13) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 119.9 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 120.1 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 120.5 . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C71 121.7 . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C77 H77D 109.5 . . ?
H77A C77 H77D 141.1 . . ?
H77B C77 H77D 56.3 . . ?
H77C C77 H77D 56.3 . . ?
C71 C77 H77E 109.5 . . ?
H77A C77 H77E 56.3 . . ?
H77B C77 H77E 141.1 . . ?
H77C C77 H77E 56.3 . . ?
H77D C77 H77E 109.5 . . ?
C71 C77 H77F 109.5 . . ?
H77A C77 H77F 56.3 . . ?
H77B C77 H77F 56.3 . . ?
H77C C77 H77F 141.1 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C24 2.452(5) . ?
Y1 C24 2.452(5) 4_565 ?
Y1 C33 2.696(6) . ?
Y1 N1 2.708(4) . ?
Y1 N1 2.708(4) 4_565 ?
Y1 C12 2.772(7) 4_565 ?
Y1 C12 2.772(7) . ?
Y1 N2 2.777(6) . ?
Y1 Al1 3.2458(15) . ?
Y1 Al1 3.2458(15) 4_565 ?
Y1 Y2 3.5261(9) . ?
Y1 Y2 3.5262(9) 4_565 ?
Y1 H12B 2.59(7) . ?
Y1 H24A 2.55(7) . ?
Y1 H24B 2.46(7) . ?
Y2 C24 2.367(5) . ?
Y2 C33 2.436(5) . ?
Y2 C40 2.511(6) . ?
Y2 C13 2.572(6) . ?
Y2 C32 2.581(6) . ?
Y2 C23 2.590(6) . ?
Y2 Al3 3.0298(18) . ?
Y2 Al1 3.0322(16) . ?
Y2 Al2 3.0592(16) . ?
Y2 Y2 3.4614(10) 4_565 ?
Y2 H13C 2.56(7) . ?
Y2 H32B 2.53(8) . ?
Y2 H40B 2.49(8) . ?
Al1 C11 1.971(6) . ?
Al1 C33 2.035(5) . ?
Al1 C12 2.042(6) . ?
Al1 C13 2.072(6) . ?
Al2 C21 1.978(7) . ?
Al2 C22 1.987(7) . ?
Al2 C24 2.053(5) . ?
Al2 C23 2.085(7) . ?
Al3 C31 1.961(10) . ?
Al3 C32 2.067(6) . ?
Al3 C32 2.067(6) 4_565 ?
Al3 C33 2.074(7) . ?
Al3 Y2 3.0297(18) 4_565 ?
N1 C3 1.456(7) . ?
N1 C4 1.469(7) . ?
N1 C1 1.478(8) . ?
N2 C4 1.453(6) 4_565 ?
N2 C4 1.453(6) . ?
N2 C2 1.470(9) . ?
C1 H1A 0.98(8) . ?
C1 H1B 1.13(8) . ?
C1 H1C 0.99(8) . ?
C2 H2A 0.99(8) . ?
C2 H2B 0.88(6) . ?
C3 N1 1.457(7) 4_565 ?
C3 H3A 0.94(8) . ?
C3 H3B 1.10(7) . ?
C4 H4A 1.02(6) . ?
C4 H4B 1.01(5) . ?
C11 H11A 0.90(8) . ?
C11 H11B 0.86(14) . ?
C11 H11C 0.93(11) . ?
C12 H12A 1.18(12) . ?
C12 H12B 0.85(8) . ?
C12 H12C 0.80(10) . ?
C13 H13A 1.05(9) . ?
C13 H13B 1.03(7) . ?
C13 H13C 0.91(7) . ?
C21 H21A 0.98(7) . ?
C21 H21B 0.97(7) . ?
C21 H21C 1.00(8) . ?
C22 H22A 0.94(11) . ?
C22 H22B 1.13(15) . ?
C22 H22C 0.97(11) . ?
C23 H23A 1.07(8) . ?
C23 H23B 0.87(7) . ?
C23 H23C 0.85(8) . ?
C24 H24A 0.99(8) . ?
C24 H24B 0.82(7) . ?
C31 H31A 1.01(16) . ?
C31 H31B 0.83(11) . ?
C32 H32A 0.85(7) . ?
C32 H32B 0.99(9) . ?
C32 H32C 1.08(8) . ?
C33 Al1 2.035(5) 4_565 ?
C33 Y2 2.436(5) 4_565 ?
C40 Y2 2.511(6) 4_565 ?
C40 H40A 0.82(13) . ?
C40 H40B 1.08(8) . ?
C71 C72 1.3673 . ?
C71 C76 1.4152 . ?
C71 C77 1.54(2) . ?
C72 C73 1.3645 . ?
C72 H72 0.9500 . ?
C73 C74 1.3665 . ?
C73 H73 0.9500 . ?
C74 C75 1.3674 . ?
C74 H74 0.9500 . ?
C75 C76 1.2903 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 H77D 0.9800 . ?
C77 H77E 0.9800 . ?
C77 H77F 0.9800 . ?
