#------------------------------------------------------------------------------
#$Date: 2020-03-04 13:02:14 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703677.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_7703677
loop_
_publ_author_name
'Diether, Dominic'
'Meermann-Zimmermann, Melanie'
'Törnroos, Karl W'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Rare-earth metal-promoted (double) C-H-bond activation of a
 lutidinyl-functionalized alkoxy ligand: formation of [ONC] pincer-type
 ligands and implications for isoprene polymerization.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2004
_journal_page_last               2013
_journal_paper_doi               10.1039/c9dt04742e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C35 H55 Al3 N O Y'
_chemical_formula_weight         675.65
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-12 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.106(2)
_cell_angle_beta                 95.286(2)
_cell_angle_gamma                109.956(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3672(4)
_cell_length_b                   12.9566(5)
_cell_length_c                   14.9981(6)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7782
_cell_measurement_theta_min      2.1861
_cell_volume                     1846.44(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74275
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.708
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       drop
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.238
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8139
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+1.5691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7706
_reflns_number_total             8139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04742e2.cif
_cod_data_source_block           3-Y-B_DD115_0m_a
_cod_database_code               7703677
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.691
loop_
_space_group_symop_operation_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_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_2 C 0.4765(14) 1.0589(11) 0.1165(11) 0.0730(5) Uani 0.221(4) 1 d D U P A 2
H1A_2 H 0.5278 1.0169 0.1443 0.088 Uiso 0.221(4) 1 calc R U P A 2
H1B_2 H 0.5160 1.0782 0.0611 0.088 Uiso 0.221(4) 1 calc R U P A 2
C2_2 C 0.4978(15) 1.1602(12) 0.1799(11) 0.0730(5) Uani 0.221(4) 1 d D U P A 2
H2A_2 H 0.5078 1.2199 0.1443 0.088 Uiso 0.221(4) 1 calc R U P A 2
H2B_2 H 0.5880 1.1804 0.2197 0.088 Uiso 0.221(4) 1 calc R U P A 2
C3_2 C 0.3964(14) 1.1645(14) 0.2388(10) 0.0730(5) Uani 0.221(4) 1 d D U P A 2
H3A_2 H 0.4161 1.2437 0.2674 0.088 Uiso 0.221(4) 1 calc R U P A 2
H3B_2 H 0.4060 1.1242 0.2884 0.088 Uiso 0.221(4) 1 calc R U P A 2
C4_2 C 0.2533(14) 1.1153(13) 0.1907(10) 0.0730(5) Uani 0.221(4) 1 d D U P A 2
H4A_2 H 0.2239 1.1778 0.1796 0.088 Uiso 0.221(4) 1 calc R U P A 2
H4B_2 H 0.1945 1.0775 0.2330 0.088 Uiso 0.221(4) 1 calc R U P A 2
C5_2 C 0.2188(15) 1.0324(14) 0.1006(10) 0.0730(5) Uani 0.221(4) 1 d D U P A 2
H5A_2 H 0.1294 0.9707 0.0986 0.088 Uiso 0.221(4) 1 calc R U P A 2
H5B_2 H 0.2083 1.0703 0.0496 0.088 Uiso 0.221(4) 1 calc R U P A 2
C6_2 C 0.3294(15) 0.9858(12) 0.0894(12) 0.0730(5) Uani 0.221(4) 1 d D U P A 2
H6A_2 H 0.3124 0.9246 0.1240 0.088 Uiso 0.221(4) 1 calc R U P A 2
H6B_2 H 0.3166 0.9508 0.0240 0.088 Uiso 0.221(4) 1 calc R U P A 2
C1_1 C 0.4797(5) 1.1196(4) 0.1944(4) 0.0730(5) Uani 0.779(4) 1 d D U P A 1
H1A_1 H 0.5307 1.1447 0.1444 0.088 Uiso 0.779(4) 1 calc R U P A 1
H1B_1 H 0.5486 1.1231 0.2462 0.088 Uiso 0.779(4) 1 calc R U P A 1
C2_1 C 0.4053(5) 1.1991(4) 0.2249(4) 0.0730(5) Uani 0.779(4) 1 d D U P A 1
H2A_1 H 0.3817 1.1900 0.2864 0.088 Uiso 0.779(4) 1 calc R U P A 1
H2B_1 H 0.4703 1.2771 0.2306 0.088 Uiso 0.779(4) 1 calc R U P A 1
C3_1 C 0.2775(5) 1.1825(4) 0.1635(3) 0.0730(5) Uani 0.779(4) 1 d D U P A 1
H3A_1 H 0.3038 1.2137 0.1088 0.088 Uiso 0.779(4) 1 calc R U P A 1
H3B_1 H 0.2270 1.2260 0.1952 0.088 Uiso 0.779(4) 1 calc R U P A 1
C4_1 C 0.1822(5) 1.0650(4) 0.1331(4) 0.0730(5) Uani 0.779(4) 1 d D U P A 1
H4A_1 H 0.1074 1.0610 0.0850 0.088 Uiso 0.779(4) 1 calc R U P A 1
H4B_1 H 0.1384 1.0385 0.1852 0.088 Uiso 0.779(4) 1 calc R U P A 1
C5_1 C 0.2579(5) 0.9860(4) 0.0946(3) 0.0730(5) Uani 0.779(4) 1 d D U P A 1
H5A_1 H 0.1940 0.9069 0.0835 0.088 Uiso 0.779(4) 1 calc R U P A 1
H5B_1 H 0.2868 1.0029 0.0358 0.088 Uiso 0.779(4) 1 calc R U P A 1
C6_1 C 0.3838(5) 1.0034(4) 0.1625(3) 0.0730(5) Uani 0.779(4) 1 d D U P A 1
H6A_1 H 0.3516 0.9730 0.2164 0.088 Uiso 0.779(4) 1 calc R U P A 1
H6B_1 H 0.4359 0.9589 0.1344 0.088 Uiso 0.779(4) 1 calc R U P A 1
Y1 Y 0.87569(2) 0.64710(2) 0.32047(2) 0.01806(6) Uani 1 1 d . . . . .
C1 C 0.9780(2) 0.73187(19) 0.48964(14) 0.0291(4) Uani 1 1 d . . . . .
Al1 Al 0.78869(5) 0.74714(4) 0.50373(4) 0.02128(11) Uani 1 1 d . . . . .
Al2 Al 0.93173(6) 0.44707(4) 0.27345(4) 0.02446(12) Uani 1 1 d . . . . .
C2 C 0.8266(2) 0.90499(17) 0.55884(14) 0.0312(4) Uani 1 1 d . . . . .
H2A H 0.8489 0.9165 0.6254 0.047 Uiso 1 1 calc R U . . .
H2B H 0.7443 0.9235 0.5432 0.047 Uiso 1 1 calc R U . . .
H2C H 0.9053 0.9535 0.5353 0.047 Uiso 1 1 calc R U . . .
O1 O 0.71692(12) 0.71026(10) 0.38057(8) 0.0191(2) Uani 1 1 d . . . . .
N1 N 0.67891(15) 0.55452(12) 0.21041(10) 0.0194(3) Uani 1 1 d . . . . .
H2 H 0.359(3) 0.461(2) 0.1294(17) 0.034(6) Uiso 1 1 d . . . . .
C6 C 0.9369(3) 0.29706(18) 0.23744(17) 0.0415(5) Uani 1 1 d . . . . .
H6A H 1.0011 0.2983 0.1932 0.062 Uiso 1 1 calc R U . . .
H6B H 0.8437 0.2444 0.2095 0.062 Uiso 1 1 calc R U . . .
H6C H 0.9686 0.2732 0.2915 0.062 Uiso 1 1 calc R U . . .
H16B H 0.475(2) 0.565(2) 0.3218(16) 0.027(6) Uiso 1 1 d . . . . .
H16A H 0.412(2) 0.6163(18) 0.2518(14) 0.021(5) Uiso 1 1 d . . . . .
C29 C 0.46792(19) 0.85510(16) 0.36483(14) 0.0267(4) Uani 1 1 d . . . . .
C28 C 0.3865(2) 0.89552(17) 0.41876(17) 0.0350(5) Uani 1 1 d . . . . .
C27 C 0.3553(2) 0.85767(19) 0.49776(17) 0.0380(5) Uani 1 1 d . . . . .
C26 C 0.4012(2) 0.7760(2) 0.52149(16) 0.0374(5) Uani 1 1 d . . . . .
C25 C 0.47885(19) 0.73247(18) 0.46648(15) 0.0299(4) Uani 1 1 d . . . . .
C24 C 0.51751(17) 0.77417(15) 0.38910(13) 0.0223(3) Uani 1 1 d . . . . .
C23 C 0.77033(19) 0.90629(15) 0.30363(14) 0.0254(4) Uani 1 1 d . . . . .
C22 C 0.8239(2) 0.98542(17) 0.25167(16) 0.0343(5) Uani 1 1 d . . . . .
C21 C 0.7701(3) 0.96470(19) 0.15994(18) 0.0431(6) Uani 1 1 d . . . . .
C20 C 0.6620(3) 0.86507(19) 0.12114(16) 0.0430(6) Uani 1 1 d . . . . .
C5 C 1.1089(2) 0.56661(17) 0.34274(14) 0.0283(4) Uani 1 1 d . . . . .
H5A H 1.1869 0.5632 0.3118 0.043 Uiso 1 1 calc R U . . .
H5B H 1.1242 0.5544 0.4051 0.043 Uiso 1 1 calc R U . . .
H5C H 1.1017 0.6405 0.3451 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7855(2) 0.44494(18) 0.35883(15) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.661(2) 0.375(2) 0.0341(17) 0.030(6) Uiso 1 1 d . . . . .
Al3 Al 0.99855(5) 0.66371(5) 0.13807(4) 0.02157(11) Uani 1 1 d . . . . .
C3 C 0.6988(2) 0.62972(18) 0.57170(14) 0.0319(4) Uani 1 1 d . . . . .
H3A H 0.6333 0.6519 0.6061 0.048 Uiso 1 1 calc R U . . .
H3B H 0.7699 0.6205 0.6142 0.048 Uiso 1 1 calc R U . . .
H3C H 0.6488 0.5587 0.5285 0.048 Uiso 1 1 calc R U . . .
H3 H 0.428(3) 0.356(3) 0.014(2) 0.067(10) Uiso 1 1 d . . . . .
C8 C 1.1863(2) 0.66108(18) 0.12898(15) 0.0320(4) Uani 1 1 d . . . . .
H8A H 1.2337 0.7165 0.0939 0.048 Uiso 1 1 calc R U . . .
H8B H 1.1787 0.5862 0.0981 0.048 Uiso 1 1 calc R U . . .
H8C H 1.2397 0.6792 0.1905 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0268(2) 0.79430(16) 0.24882(14) 0.0258(4) Uani 1 1 d . . . . .
C9 C 0.9024(2) 0.6951(2) 0.03218(15) 0.0361(5) Uani 1 1 d . . . . .
H9A H 0.8884 0.6364 -0.0216 0.054 Uiso 1 1 calc R U . . .
H9B H 0.9589 0.7680 0.0203 0.054 Uiso 1 1 calc R U . . .
H9C H 0.8121 0.6967 0.0452 0.054 Uiso 1 1 calc R U . . .
H9 H 0.535(3) 0.721(2) 0.1469(17) 0.036(6) Uiso 1 1 d . . . . .
C10 C 0.87486(18) 0.51559(15) 0.16912(13) 0.0218(3) Uani 1 1 d . . . . .
H10 H 0.630(3) 0.852(2) 0.063(2) 0.047(8) Uiso 1 1 d . . . . .
C11 C 0.72595(18) 0.49281(14) 0.14834(12) 0.0209(3) Uani 1 1 d . . . . .
H11 H 0.804(3) 1.013(3) 0.128(2) 0.052(8) Uiso 1 1 d . . . . .
C12 C 0.6314(2) 0.41592(16) 0.07417(14) 0.0281(4) Uani 1 1 d . . . . .
H12 H 0.896(3) 1.055(2) 0.2810(18) 0.040(7) Uiso 1 1 d . . . . .
C13 C 0.4942(2) 0.40481(18) 0.06609(15) 0.0345(5) Uani 1 1 d . . . . .
H13 H 0.806(2) 0.9219(19) 0.3636(17) 0.026(6) Uiso 1 1 d . . . . .
C14 C 0.4480(2) 0.46744(17) 0.13106(15) 0.0298(4) Uani 1 1 d . . . . .
C15 C 0.54327(18) 0.54169(14) 0.20312(12) 0.0210(3) Uani 1 1 d . . . . .
H15 H 0.489(2) 0.8838(18) 0.3132(15) 0.020(5) Uiso 1 1 d . . . . .
C16 C 0.49812(18) 0.60773(15) 0.27744(13) 0.0215(3) Uani 1 1 d . . . . .
H16 H 0.355(3) 0.951(2) 0.3996(16) 0.034(6) Uiso 1 1 d . . . . .
C17 C 0.60103(17) 0.72436(14) 0.32732(12) 0.0195(3) Uani 1 1 d . . . . .
H17 H 0.307(3) 0.889(2) 0.5366(18) 0.038(7) Uiso 1 1 d . . . . .
C18 C 0.66249(18) 0.80457(14) 0.26476(12) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.380(3) 0.746(2) 0.574(2) 0.046(7) Uiso 1 1 d . . . . .
C19 C 0.6082(2) 0.78554(17) 0.17290(14) 0.0305(4) Uani 1 1 d . . . . .
H19 H 0.502(3) 0.673(2) 0.4823(17) 0.034(6) Uiso 1 1 d . . . . .
H20A H 1.011(3) 0.762(2) 0.5538(19) 0.043(7) Uiso 1 1 d . . . . .
H20B H 1.049(3) 0.786(2) 0.4601(18) 0.039(7) Uiso 1 1 d . . . . .
H20C H 0.989(3) 0.662(2) 0.4824(19) 0.046(7) Uiso 1 1 d . . . . .
H23A H 0.754(3) 0.495(3) 0.393(2) 0.057(9) Uiso 1 1 d . . . . .
H23B H 0.703(3) 0.388(2) 0.3269(19) 0.048(8) Uiso 1 1 d . . . . .
H23C H 0.817(3) 0.411(2) 0.4050(19) 0.046(7) Uiso 1 1 d . . . . .
H26D H 0.898(3) 0.475(2) 0.1229(18) 0.037(7) Uiso 1 1 d . . . . .
H27A H 1.086(3) 0.849(2) 0.2151(18) 0.041(7) Uiso 1 1 d . . . . .
H27B H 0.957(3) 0.824(2) 0.2629(18) 0.043(7) Uiso 1 1 d . . . . .
H27C H 1.088(3) 0.807(2) 0.3047(18) 0.037(6) Uiso 1 1 d . . . . .
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'
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'
H H 0.0000 0.0000 '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
C2_2 C1_2 C6_2 113.5(11) . . ?
C2_2 C1_2 H1A_2 108.9 . . ?
C6_2 C1_2 H1A_2 108.9 . . ?
C2_2 C1_2 H1B_2 108.9 . . ?
C6_2 C1_2 H1B_2 108.9 . . ?
H1A_2 C1_2 H1B_2 107.7 . . ?
C1_2 C2_2 C3_2 120.0(12) . . ?
C1_2 C2_2 H2A_2 107.3 . . ?
C3_2 C2_2 H2A_2 107.3 . . ?
C1_2 C2_2 H2B_2 107.3 . . ?
C3_2 C2_2 H2B_2 107.3 . . ?
H2A_2 C2_2 H2B_2 106.9 . . ?
C2_2 C3_2 C4_2 113.2(12) . . ?
C2_2 C3_2 H3A_2 108.9 . . ?
C4_2 C3_2 H3A_2 108.9 . . ?
C2_2 C3_2 H3B_2 108.9 . . ?
C4_2 C3_2 H3B_2 108.9 . . ?
H3A_2 C3_2 H3B_2 107.8 . . ?
C3_2 C4_2 C5_2 119.8(11) . . ?
C3_2 C4_2 H4A_2 107.4 . . ?
C5_2 C4_2 H4A_2 107.4 . . ?
C3_2 C4_2 H4B_2 107.4 . . ?
C5_2 C4_2 H4B_2 107.4 . . ?
H4A_2 C4_2 H4B_2 106.9 . . ?
C6_2 C5_2 C4_2 110.7(11) . . ?
C6_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C6_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.1 . . ?
C1_2 C6_2 C5_2 120.3(11) . . ?
C1_2 C6_2 H6A_2 107.2 . . ?
C5_2 C6_2 H6A_2 107.2 . . ?
C1_2 C6_2 H6B_2 107.2 . . ?
C5_2 C6_2 H6B_2 107.2 . . ?
H6A_2 C6_2 H6B_2 106.9 . . ?
C6_1 C1_1 C2_1 112.5(4) . . ?
C6_1 C1_1 H1A_1 109.1 . . ?
C2_1 C1_1 H1A_1 109.1 . . ?
C6_1 C1_1 H1B_1 109.1 . . ?
C2_1 C1_1 H1B_1 109.1 . . ?
H1A_1 C1_1 H1B_1 107.8 . . ?
C3_1 C2_1 C1_1 114.9(4) . . ?
C3_1 C2_1 H2A_1 108.5 . . ?
C1_1 C2_1 H2A_1 108.5 . . ?
C3_1 C2_1 H2B_1 108.5 . . ?
C1_1 C2_1 H2B_1 108.5 . . ?
H2A_1 C2_1 H2B_1 107.5 . . ?
C2_1 C3_1 C4_1 115.0(4) . . ?
C2_1 C3_1 H3A_1 108.5 . . ?
C4_1 C3_1 H3A_1 108.5 . . ?
C2_1 C3_1 H3B_1 108.5 . . ?
C4_1 C3_1 H3B_1 108.5 . . ?
H3A_1 C3_1 H3B_1 107.5 . . ?
C3_1 C4_1 C5_1 112.3(4) . . ?
C3_1 C4_1 H4A_1 109.1 . . ?
C5_1 C4_1 H4A_1 109.1 . . ?
C3_1 C4_1 H4B_1 109.1 . . ?
C5_1 C4_1 H4B_1 109.1 . . ?
H4A_1 C4_1 H4B_1 107.9 . . ?
C6_1 C5_1 C4_1 109.5(4) . . ?
C6_1 C5_1 H5A_1 109.8 . . ?
C4_1 C5_1 H5A_1 109.8 . . ?
C6_1 C5_1 H5B_1 109.8 . . ?
C4_1 C5_1 H5B_1 109.8 . . ?
H5A_1 C5_1 H5B_1 108.2 . . ?
C1_1 C6_1 C5_1 115.9(4) . . ?
C1_1 C6_1 H6A_1 108.3 . . ?
C5_1 C6_1 H6A_1 108.3 . . ?
C1_1 C6_1 H6B_1 108.3 . . ?
C5_1 C6_1 H6B_1 108.3 . . ?
H6A_1 C6_1 H6B_1 107.4 . . ?
O1 Y1 N1 78.10(5) . . ?
O1 Y1 C7 108.41(5) . . ?
N1 Y1 C7 104.14(6) . . ?
O1 Y1 C1 74.36(5) . . ?
N1 Y1 C1 147.99(6) . . ?
C7 Y1 C1 99.82(7) . . ?
O1 Y1 C10 134.96(5) . . ?
N1 Y1 C10 56.92(5) . . ?
C7 Y1 C10 82.78(6) . . ?
C1 Y1 C10 148.48(6) . . ?
O1 Y1 C4 97.98(6) . . ?
N1 Y1 C4 77.93(6) . . ?
C7 Y1 C4 153.43(7) . . ?
C1 Y1 C4 89.97(7) . . ?
C10 Y1 C4 76.30(6) . . ?
O1 Y1 Al2 141.18(3) . . ?
N1 Y1 Al2 84.22(4) . . ?
C7 Y1 Al2 109.32(5) . . ?
C1 Y1 Al2 107.56(5) . . ?
C10 Y1 Al2 43.96(4) . . ?
C4 Y1 Al2 44.14(5) . . ?
O1 Y1 C11 105.18(5) . . ?
N1 Y1 C11 27.08(5) . . ?
C7 Y1 C11 95.79(6) . . ?
C1 Y1 C11 163.69(6) . . ?
C10 Y1 C11 29.91(5) . . ?
C4 Y1 C11 73.87(6) . . ?
Al2 Y1 C11 62.23(4) . . ?
O1 Y1 C5 150.53(5) . . ?
N1 Y1 C5 123.06(5) . . ?
C7 Y1 C5 87.36(6) . . ?
C1 Y1 C5 78.58(6) . . ?
C10 Y1 C5 70.13(5) . . ?
C4 Y1 C5 70.32(6) . . ?
Al2 Y1 C5 40.57(4) . . ?
C11 Y1 C5 97.51(5) . . ?
O1 Y1 Al3 132.72(3) . . ?
N1 Y1 Al3 77.73(4) . . ?
C7 Y1 Al3 41.89(5) . . ?
C1 Y1 Al3 133.67(5) . . ?
C10 Y1 Al3 40.89(4) . . ?
C4 Y1 Al3 115.66(5) . . ?
Al2 Y1 Al3 74.834(16) . . ?
C11 Y1 Al3 58.63(4) . . ?
C5 Y1 Al3 75.44(4) . . ?
O1 Y1 Al1 34.67(3) . . ?
N1 Y1 Al1 109.52(4) . . ?
C7 Y1 Al1 113.01(5) . . ?
C1 Y1 Al1 40.25(5) . . ?
C10 Y1 Al1 162.42(4) . . ?
C4 Y1 Al1 90.39(5) . . ?
Al2 Y1 Al1 129.857(17) . . ?
C11 Y1 Al1 135.27(4) . . ?
C5 Y1 Al1 116.49(4) . . ?
Al3 Y1 Al1 153.952(15) . . ?
O1 Y1 H20B 84.6(6) . . ?
N1 Y1 H20B 162.2(6) . . ?
C7 Y1 H20B 77.4(6) . . ?
C1 Y1 H20B 22.6(6) . . ?
C10 Y1 H20B 140.0(6) . . ?
C4 Y1 H20B 108.8(6) . . ?
Al2 Y1 H20B 112.3(6) . . ?
C11 Y1 H20B 169.6(6) . . ?
C5 Y1 H20B 74.5(6) . . ?
Al3 Y1 H20B 112.1(6) . . ?
Al1 Y1 H20B 55.1(6) . . ?
O1 Y1 H20C 88.9(7) . . ?
N1 Y1 H20C 145.4(6) . . ?
C7 Y1 H20C 110.4(6) . . ?
C1 Y1 H20C 21.3(7) . . ?
C10 Y1 H20C 129.0(7) . . ?
C4 Y1 H20C 72.3(7) . . ?
Al2 Y1 H20C 86.4(7) . . ?
C11 Y1 H20C 144.8(7) . . ?
C5 Y1 H20C 61.9(7) . . ?
Al3 Y1 H20C 131.2(6) . . ?
Al1 Y1 H20C 54.6(7) . . ?
H20B Y1 H20C 36.5(8) . . ?
O1 Y1 H23A 78.4(8) . . ?
N1 Y1 H23A 80.2(7) . . ?
C7 Y1 H23A 172.4(8) . . ?
C1 Y1 H23A 78.5(8) . . ?
C10 Y1 H23A 94.7(8) . . ?
C4 Y1 H23A 20.6(8) . . ?
Al2 Y1 H23A 64.6(8) . . ?
C11 Y1 H23A 85.4(8) . . ?
C5 Y1 H23A 85.0(8) . . ?
Al3 Y1 H23A 135.3(8) . . ?
Al1 Y1 H23A 70.6(8) . . ?
H20B Y1 H23A 100.3(10) . . ?
H20C Y1 H23A 65.7(10) . . ?
O1 Y1 H27B 86.5(7) . . ?
N1 Y1 H27B 97.0(6) . . ?
C7 Y1 H27B 22.2(7) . . ?
C1 Y1 H27B 97.3(6) . . ?
C10 Y1 H27B 96.1(6) . . ?
C4 Y1 H27B 172.3(6) . . ?
Al2 Y1 H27B 130.2(7) . . ?
C11 Y1 H27B 99.0(6) . . ?
C5 Y1 H27B 108.6(7) . . ?
Al3 Y1 H27B 57.2(6) . . ?
Al1 Y1 H27B 96.8(6) . . ?
H20B Y1 H27B 77.7(9) . . ?
H20C Y1 H27B 114.2(9) . . ?
H23A Y1 H27B 164.9(10) . . ?
O1 Y1 H27C 111.5(6) . . ?
N1 Y1 H27C 126.3(6) . . ?
C7 Y1 H27C 22.2(6) . . ?
C1 Y1 H27C 79.7(6) . . ?
C10 Y1 H27C 95.0(6) . . ?
C4 Y1 H27C 144.4(6) . . ?
Al2 Y1 H27C 106.9(6) . . ?
C11 Y1 H27C 114.7(6) . . ?
C5 Y1 H27C 74.3(6) . . ?
Al3 Y1 H27C 56.7(6) . . ?
Al1 Y1 H27C 102.5(6) . . ?
H20B Y1 H27C 57.1(9) . . ?
H20C Y1 H27C 88.3(9) . . ?
H23A Y1 H27C 152.5(10) . . ?
H27B Y1 H27C 36.1(8) . . ?
Al1 C1 Y1 86.29(7) . . ?
Al1 C1 H20A 91.2(16) . . ?
Y1 C1 H20A 176.9(16) . . ?
Al1 C1 H20B 121.0(15) . . ?
Y1 C1 H20B 80.3(15) . . ?
H20A C1 H20B 103(2) . . ?
Al1 C1 H20C 122.1(17) . . ?
Y1 C1 H20C 78.2(17) . . ?
H20A C1 H20C 102(2) . . ?
H20B C1 H20C 111(2) . . ?
O1 Al1 C2 113.11(8) . . ?
O1 Al1 C3 113.46(8) . . ?
C2 Al1 C3 118.79(9) . . ?
O1 Al1 C1 96.92(7) . . ?
C2 Al1 C1 107.16(9) . . ?
C3 Al1 C1 104.28(9) . . ?
O1 Al1 Y1 44.29(4) . . ?
C2 Al1 Y1 128.78(7) . . ?
C3 Al1 Y1 112.21(7) . . ?
C1 Al1 Y1 53.46(6) . . ?
C6 Al2 C5 116.35(10) . . ?
C6 Al2 C10 115.82(9) . . ?
C5 Al2 C10 104.30(8) . . ?
C6 Al2 C4 110.49(10) . . ?
C5 Al2 C4 104.72(9) . . ?
C10 Al2 C4 103.85(8) . . ?
C6 Al2 Y1 170.52(8) . . ?
C5 Al2 Y1 72.70(6) . . ?
C10 Al2 Y1 62.03(5) . . ?
C4 Al2 Y1 62.74(6) . . ?
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 . . ?
C17 O1 Al1 133.70(11) . . ?
C17 O1 Y1 124.99(10) . . ?
Al1 O1 Y1 101.04(5) . . ?
C15 N1 C11 121.48(15) . . ?
C15 N1 Y1 135.99(12) . . ?
C11 N1 Y1 101.97(11) . . ?
Al2 C6 H6A 109.5 . . ?
Al2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Al2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C28 C29 C24 120.6(2) . . ?
C28 C29 H15 118.3(13) . . ?
C24 C29 H15 121.1(13) . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H16 121.9(15) . . ?
C29 C28 H16 117.6(15) . . ?
C28 C27 C26 119.4(2) . . ?
C28 C27 H17 120.6(16) . . ?
C26 C27 H17 119.9(16) . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H18 122.6(17) . . ?
C25 C26 H18 116.9(17) . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H19 118.0(15) . . ?
C24 C25 H19 121.3(15) . . ?
C25 C24 C29 118.14(18) . . ?
C25 C24 C17 120.62(17) . . ?
C29 C24 C17 120.99(17) . . ?
C22 C23 C18 120.97(19) . . ?
C22 C23 H13 118.5(15) . . ?
C18 C23 H13 120.5(15) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H12 118.5(16) . . ?
C21 C22 H12 121.6(16) . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H11 120(2) . . ?
C22 C21 H11 120(2) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H10 118.6(19) . . ?
C19 C20 H10 120.7(19) . . ?
Al2 C5 Y1 66.73(5) . . ?
Al2 C5 H5A 109.5 . . ?
Y1 C5 H5A 138.8 . . ?
Al2 C5 H5B 109.5 . . ?
Y1 C5 H5B 110.2 . . ?
H5A C5 H5B 109.5 . . ?
Al2 C5 H5C 109.5 . . ?
Y1 C5 H5C 45.4 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Al2 C4 Y1 73.11(6) . . ?
Al2 C4 H23A 139(2) . . ?
Y1 C4 H23A 66.7(19) . . ?
Al2 C4 H23B 104.4(17) . . ?
Y1 C4 H23B 122.6(17) . . ?
H23A C4 H23B 104(3) . . ?
Al2 C4 H23C 99.4(17) . . ?
Y1 C4 H23C 133.6(17) . . ?
H23A C4 H23C 102(2) . . ?
H23B C4 H23C 104(2) . . ?
C9 Al3 C8 116.71(10) . . ?
C9 Al3 C10 109.80(9) . . ?
C8 Al3 C10 109.68(8) . . ?
C9 Al3 C7 106.82(9) . . ?
C8 Al3 C7 105.16(9) . . ?
C10 Al3 C7 108.25(8) . . ?
C9 Al3 Y1 121.58(7) . . ?
C8 Al3 Y1 121.32(7) . . ?
C10 Al3 Y1 55.94(5) . . ?
C7 Al3 Y1 52.31(6) . . ?
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 . . ?
Al3 C8 H8A 109.5 . . ?
Al3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Al3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al3 C7 Y1 85.80(7) . . ?
Al3 C7 H27A 89.7(15) . . ?
Y1 C7 H27A 175.4(15) . . ?
Al3 C7 H27B 124.1(16) . . ?
Y1 C7 H27B 78.9(16) . . ?
H27A C7 H27B 103(2) . . ?
Al3 C7 H27C 122.3(15) . . ?
Y1 C7 H27C 80.8(15) . . ?
H27A C7 H27C 102(2) . . ?
H27B C7 H27C 108(2) . . ?
Al3 C9 H9A 109.5 . . ?
Al3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Al3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Al2 115.15(13) . . ?
C11 C10 Al3 113.79(12) . . ?
Al2 C10 Al3 124.10(9) . . ?
C11 C10 Y1 87.18(11) . . ?
Al2 C10 Y1 74.01(6) . . ?
Al3 C10 Y1 83.17(6) . . ?
C11 C10 H26D 107.8(16) . . ?
Al2 C10 H26D 98.0(16) . . ?
Al3 C10 H26D 91.3(16) . . ?
Y1 C10 H26D 165.0(16) . . ?
N1 C11 C12 119.09(16) . . ?
N1 C11 C10 113.67(15) . . ?
C12 C11 C10 127.24(17) . . ?
N1 C11 Y1 50.95(8) . . ?
C12 C11 Y1 168.91(14) . . ?
C10 C11 Y1 62.92(9) . . ?
C13 C12 C11 119.20(18) . . ?
C13 C12 H4 121.2(16) . . ?
C11 C12 H4 119.6(16) . . ?
C12 C13 C14 120.76(18) . . ?
C12 C13 H3 121(2) . . ?
C14 C13 H3 118(2) . . ?
C15 C14 C13 118.58(18) . . ?
C15 C14 H2 117.7(16) . . ?
C13 C14 H2 123.8(16) . . ?
N1 C15 C14 120.88(17) . . ?
N1 C15 C16 118.28(15) . . ?
C14 C15 C16 120.81(16) . . ?
C15 C16 C17 118.67(15) . . ?
C15 C16 H16B 107.9(14) . . ?
C17 C16 H16B 106.6(14) . . ?
C15 C16 H16A 108.4(12) . . ?
C17 C16 H16A 108.2(13) . . ?
H16B C16 H16A 106.4(19) . . ?
O1 C17 C18 107.25(13) . . ?
O1 C17 C24 111.69(14) . . ?
C18 C17 C24 109.12(14) . . ?
O1 C17 C16 108.63(13) . . ?
C18 C17 C16 114.89(15) . . ?
C24 C17 C16 105.33(14) . . ?
C19 C18 C23 118.51(18) . . ?
C19 C18 C17 122.92(16) . . ?
C23 C18 C17 118.32(16) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H9 119.8(16) . . ?
C18 C19 H9 119.9(16) . . ?
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_2 C2_2 1.430(12) . ?
C1_2 C6_2 1.472(12) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.443(13) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.463(12) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.515(12) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.477(13) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C1_1 C6_1 1.466(6) . ?
C1_1 C2_1 1.523(6) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.473(6) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.474(6) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.563(6) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 C6_1 1.508(6) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
Y1 O1 2.2695(12) . ?
Y1 N1 2.3254(14) . ?
Y1 C7 2.483(2) . ?
Y1 C1 2.568(2) . ?
Y1 C10 2.6112(18) . ?
Y1 C4 2.640(2) . ?
Y1 Al2 2.8420(6) . ?
Y1 C11 2.9293(18) . ?
Y1 C5 2.9538(19) . ?
Y1 Al3 3.1295(6) . ?
Y1 Al1 3.1899(6) . ?
Y1 H20B 2.60(3) . ?
Y1 H20C 2.55(3) . ?
Y1 H23A 2.43(3) . ?
Y1 H27B 2.48(3) . ?
Y1 H27C 2.52(3) . ?
C1 Al1 2.065(2) . ?
C1 H20A 0.96(3) . ?
C1 H20B 1.01(3) . ?
C1 H20C 0.95(3) . ?
Al1 O1 1.8489(13) . ?
Al1 C2 1.969(2) . ?
Al1 C3 1.980(2) . ?
Al2 C6 1.954(2) . ?
Al2 C5 2.012(2) . ?
Al2 C10 2.0521(19) . ?
Al2 C4 2.069(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O1 C17 1.4608(19) . ?
N1 C15 1.350(2) . ?
N1 C11 1.363(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C29 C28 1.391(3) . ?
C29 C24 1.397(3) . ?
C29 H15 0.92(2) . ?
C28 C27 1.377(4) . ?
C28 H16 0.96(3) . ?
C27 C26 1.380(4) . ?
C27 H17 0.93(3) . ?
C26 C25 1.390(3) . ?
C26 H18 0.95(3) . ?
C25 C24 1.391(3) . ?
C25 H19 0.94(3) . ?
C24 C17 1.538(2) . ?
C23 C22 1.382(3) . ?
C23 C18 1.399(3) . ?
C23 H13 0.90(2) . ?
C22 C21 1.384(4) . ?
C22 H12 0.96(3) . ?
C21 C20 1.384(4) . ?
C21 H11 0.85(3) . ?
C20 C19 1.384(3) . ?
C20 H10 0.88(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H23A 0.93(3) . ?
C4 H23B 0.94(3) . ?
C4 H23C 0.96(3) . ?
Al3 C9 1.967(2) . ?
Al3 C8 1.975(2) . ?
Al3 C10 2.0634(19) . ?
Al3 C7 2.095(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H27A 1.01(3) . ?
C7 H27B 0.96(3) . ?
C7 H27C 0.96(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.462(2) . ?
C10 H26D 0.90(3) . ?
C11 C12 1.404(2) . ?
C12 C13 1.372(3) . ?
C12 H4 0.88(2) . ?
C13 C14 1.392(3) . ?
C13 H3 0.96(3) . ?
C14 C15 1.376(2) . ?
C14 H2 0.90(3) . ?
C15 C16 1.504(3) . ?
C16 C17 1.541(2) . ?
C16 H16B 0.93(2) . ?
C16 H16A 0.99(2) . ?
C17 C18 1.528(2) . ?
C18 C19 1.389(3) . ?
C19 H9 0.91(3) . ?
