# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2-La_zm99Cili
_database_code_depnum_ccdc_archive 'CCDC 1971551'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-27 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         ?
_chemical_formula_sum            'C33.50 H51 Al3 La N O'
_chemical_formula_weight         703.60

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'
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'
La La -0.2871 2.4523 '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                   10.3933(4)
_cell_length_b                   11.9336(4)
_cell_length_c                   15.6945(6)
_cell_angle_alpha                87.39
_cell_angle_beta                 85.67
_cell_angle_gamma                72.08
_cell_volume                     1846.32(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    27922
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      30.033

_exptl_crystal_description       'irregular prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             726
_exptl_transmission_factor_min   0.6240
_exptl_transmission_factor_max   0.6850
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.252
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker AXS TXS Ultra Rotating Anode'
_diffrn_measurement_device_type  'Bruker AXS APEXII Pt135 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31463
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10787
_reflns_number_gt                10096
_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       'Bruker AXS Inc. APEX2 v2008.1-0'
_computing_cell_refinement       'Bruker AXS Inc. SAINT V6.45A'
_computing_data_reduction        'Bruker AXS Inc. SAINT V6.45A'
_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)+(0.0298P)²+0.5985P] 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         10787
_refine_ls_number_parameters     425
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.104
_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_1 C 0.2202(11) -0.1146(10) 0.4540(7) 0.159(4) Uani 0.5 1 d D U P A -1
H1A_1 H 0.2282 -0.1984 0.4618 0.238 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.2867 -0.0961 0.4874 0.238 Uiso 0.5 1 calc R U P A -1
H1C_1 H 0.2372 -0.0970 0.3934 0.238 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.0771(5) -0.0402(5) 0.4846(4) 0.1108(16) Uani 0.5 1 d DG U P A -1
C3_1 C 0.0753(6) 0.0768(6) 0.4818(4) 0.117(2) Uani 0.5 1 d DG U P A -1
H3_1 H 0.1556 0.0964 0.4648 0.140 Uiso 0.5 1 calc R U P A -1
C4_1 C -0.0439(7) 0.1652(4) 0.5039(4) 0.125(2) Uani 0.5 1 d DG U P A -1
H4_1 H -0.0451 0.2452 0.5021 0.150 Uiso 0.5 1 calc R U P A -1
C5_1 C -0.1613(5) 0.1365(5) 0.5288(4) 0.122(2) Uani 0.5 1 d DG U P A -1
H5_1 H -0.2428 0.1969 0.5439 0.146 Uiso 0.5 1 calc R U P A -1
C6_1 C -0.1595(5) 0.0194(6) 0.5316(3) 0.123(2) Uani 0.5 1 d DG U P A -1
H6A_1 H -0.2397 -0.0002 0.5486 0.147 Uiso 0.5 1 calc R U P A -1
C7_1 C -0.0403(6) -0.0689(4) 0.5094(4) 0.1056(17) Uani 0.5 1 d DG U P A -1
H7_1 H -0.0390 -0.1489 0.5113 0.127 Uiso 0.5 1 calc R U P A -1
La1 La 0.49634(2) 0.29623(2) 0.25823(2) 0.03360(3) Uani 1 1 d . . . . .
Al1 Al 0.55646(5) 0.54740(4) 0.19191(3) 0.04089(10) Uani 1 1 d . . . . .
O1 O 0.66309(10) 0.39352(9) 0.21403(6) 0.0331(2) Uani 1 1 d . . . . .
N1 N 0.71802(13) 0.14305(11) 0.28645(8) 0.0343(2) Uani 1 1 d . . . . .
C1 C 0.3687(2) 0.52203(19) 0.20671(17) 0.0592(5) Uani 1 1 d D . . . .
H1A H 0.337(3) 0.474(2) 0.1683(14) 0.089 Uiso 1 1 d D U . . .
H1B H 0.327(3) 0.6047(14) 0.1879(16) 0.089 Uiso 1 1 d D U . . .
H1C H 0.327(3) 0.513(2) 0.2641(10) 0.089 Uiso 1 1 d D U . . .
Al3 Al 0.47686(5) 0.04485(5) 0.17389(3) 0.04223(11) Uani 1 1 d . . . . .
C2 C 0.5774(3) 0.6004(2) 0.07299(15) 0.0735(7) Uani 1 1 d . . . . .
H2A H 0.6580 0.6269 0.0653 0.110 Uiso 1 1 calc R U . . .
H2B H 0.4972 0.6656 0.0594 0.110 Uiso 1 1 calc R U . . .
H2C H 0.5876 0.5350 0.0348 0.110 Uiso 1 1 calc R U . . .
Al2 Al 0.31692(7) 0.34715(7) 0.44153(4) 0.05880(16) Uani 1 1 d . U . . .
C3 C 0.5557(3) 0.6569(2) 0.28153(18) 0.0731(7) Uani 1 1 d . . . . .
H3A H 0.6256 0.6951 0.2664 0.110 Uiso 1 1 calc R U . . .
H3B H 0.5744 0.6134 0.3360 0.110 Uiso 1 1 calc R U . . .
H3C H 0.4668 0.7168 0.2869 0.110 Uiso 1 1 calc R U . . .
C4 C 0.5101(2) 0.3594(2) 0.41866(11) 0.0487(4) Uani 1 1 d D U . . .
H4A H 0.515(3) 0.376(2) 0.4798(10) 0.073 Uiso 1 1 d D U . . .
H4B H 0.531(3) 0.4207(19) 0.3843(13) 0.073 Uiso 1 1 d D U . . .
H4C H 0.594(3) 0.291(2) 0.4051(17) 0.073 Uiso 1 1 d . U . . .
C5 C 0.2423(2) 0.3033(2) 0.33323(12) 0.0519(4) Uani 1 1 d D U . . .
H5A H 0.158(2) 0.308(2) 0.3687(14) 0.078 Uiso 1 1 d D U . . .
H5B H 0.273(2) 0.2246(14) 0.3096(15) 0.078 Uiso 1 1 d D U . . .
H5C H 0.217(2) 0.3586(17) 0.2841(13) 0.078 Uiso 1 1 d D U . . .
C6 C 0.2029(3) 0.5076(3) 0.4724(2) 0.0877(7) Uani 1 1 d . U . . .
H6A H 0.2405 0.5344 0.5202 0.132 Uiso 1 1 calc R U . . .
H6B H 0.1105 0.5066 0.4893 0.132 Uiso 1 1 calc R U . . .
H6C H 0.2010 0.5614 0.4231 0.132 Uiso 1 1 calc R U . . .
C7 C 0.3323(4) 0.2165(3) 0.52501(19) 0.1026(10) Uani 1 1 d . U . . .
H7A H 0.3688 0.2336 0.5770 0.154 Uiso 1 1 calc R U . . .
H7B H 0.3932 0.1436 0.5006 0.154 Uiso 1 1 calc R U . . .
H7C H 0.2426 0.2073 0.5391 0.154 Uiso 1 1 calc R U . . .
C8 C 0.4099(2) 0.21335(19) 0.12178(12) 0.0535(4) Uani 1 1 d D . . . .
H8A H 0.380(2) 0.179(2) 0.0740(13) 0.080 Uiso 1 1 d D U . . .
H8B H 0.474(2) 0.254(2) 0.0967(16) 0.080 Uiso 1 1 d D U . . .
H8C H 0.3291(19) 0.2751(19) 0.1456(16) 0.080 Uiso 1 1 d D U . . .
C9 C 0.3199(2) -0.0149(2) 0.18907(18) 0.0693(6) Uani 1 1 d D . . . .
H9A H 0.2698 0.0021 0.1371 0.104 Uiso 1 1 calc DR U . . .
H9B H 0.2604 0.0237 0.2376 0.104 Uiso 1 1 calc DR U . . .
H9C H 0.3512 -0.1002 0.2001 0.104 Uiso 1 1 calc DR U . . .
C10 C 0.6335(2) -0.0413(2) 0.09919(15) 0.0676(6) Uani 1 1 d . . . . .
H10A H 0.6072 -0.0358 0.0401 0.101 Uiso 1 1 calc R U . . .
H10B H 0.6641 -0.1243 0.1179 0.101 Uiso 1 1 calc R U . . .
H10C H 0.7072 -0.0069 0.1024 0.101 Uiso 1 1 calc R U . . .
C11 C 0.55003(18) 0.04193(15) 0.29481(11) 0.0409(3) Uani 1 1 d . . . . .
H11A H 0.496(2) 0.0947(19) 0.3421(14) 0.049 Uiso 1 1 d . U . . .
H11B H 0.539(2) -0.028(2) 0.3092(14) 0.049 Uiso 1 1 d . U . . .
C12 C 0.69435(17) 0.03732(14) 0.29156(9) 0.0366(3) Uani 1 1 d . . . . .
C13 C 0.80214(19) -0.06715(15) 0.28954(12) 0.0458(4) Uani 1 1 d . . . . .
H13A H 0.7857 -0.1413 0.2917 0.055 Uiso 1 1 calc R U . . .
C14 C 0.9325(2) -0.06113(16) 0.28436(13) 0.0495(4) Uani 1 1 d . . . . .
H14A H 1.0069 -0.1315 0.2830 0.059 Uiso 1 1 calc R U . . .
C15 C 0.95561(18) 0.04740(16) 0.28115(11) 0.0447(4) Uani 1 1 d . . . . .
H15A H 1.0454 0.0521 0.2783 0.054 Uiso 1 1 calc R U . . .
C16 C 0.84637(16) 0.14845(14) 0.28216(9) 0.0361(3) Uani 1 1 d . . . . .
C17 C 0.86403(16) 0.26902(14) 0.28059(10) 0.0372(3) Uani 1 1 d . . . . .
H17A H 0.9618 0.2595 0.2825 0.045 Uiso 1 1 calc R U . . .
H17B H 0.8177 0.3095 0.3332 0.045 Uiso 1 1 calc R U . . .
C18 C 0.80988(15) 0.35011(13) 0.20234(9) 0.0326(3) Uani 1 1 d . . . . .
C19 C 0.86915(16) 0.45362(13) 0.19895(10) 0.0371(3) Uani 1 1 d . . . . .
C20 C 0.9070(3) 0.49891(19) 0.12177(14) 0.0672(7) Uani 1 1 d . . . . .
H20A H 0.8954 0.4660 0.0700 0.081 Uiso 1 1 calc R U . . .
C21 C 0.9619(4) 0.5917(2) 0.11872(18) 0.0886(10) Uani 1 1 d . . . . .
H21A H 0.9853 0.6228 0.0650 0.106 Uiso 1 1 calc R U . . .
C22 C 0.9823(3) 0.63867(19) 0.19290(18) 0.0680(6) Uani 1 1 d . . . . .
H22A H 1.0228 0.7001 0.1908 0.082 Uiso 1 1 calc R U . . .
C23 C 0.9439(2) 0.59644(18) 0.26943(16) 0.0606(5) Uani 1 1 d . . . . .
H23A H 0.9557 0.6298 0.3210 0.073 Uiso 1 1 calc R U . . .
C24 C 0.8872(2) 0.50446(16) 0.27255(12) 0.0504(4) Uani 1 1 d . . . . .
H24A H 0.8605 0.4762 0.3264 0.060 Uiso 1 1 calc R U . . .
C25 C 0.85142(16) 0.27963(13) 0.12043(9) 0.0356(3) Uani 1 1 d . . . . .
C26 C 0.98785(19) 0.21813(16) 0.10200(12) 0.0483(4) Uani 1 1 d . . . . .
H26A H 1.0532 0.2203 0.1406 0.058 Uiso 1 1 calc R U . . .
C27 C 1.0291(2) 0.15385(18) 0.02801(14) 0.0621(6) Uani 1 1 d . . . . .
H27A H 1.1224 0.1127 0.0163 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9362(3) 0.14917(17) -0.02847(13) 0.0637(6) Uani 1 1 d . . . . .
H28A H 0.9649 0.1044 -0.0788 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8018(3) 0.20962(18) -0.01179(12) 0.0592(5) Uani 1 1 d . . . . .
H29A H 0.7373 0.2069 -0.0508 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7590(2) 0.27552(16) 0.06264(11) 0.0447(4) Uani 1 1 d . . . . .
H30A H 0.6658 0.3176 0.0734 0.054 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
C1_1 C2_1 1.532(11) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.3900 . ?
C6_1 H6A_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
La1 O1 2.4118(10) . ?
La1 N1 2.5167(13) . ?
La1 C4 2.6877(18) . ?
La1 C8 2.7204(19) . ?
La1 C1 2.727(2) . ?
La1 C5 2.7868(19) . ?
La1 C11 2.9492(17) . ?
La1 Al2 3.2827(6) . ?
La1 Al1 3.3509(5) . ?
La1 Al3 3.4013(5) . ?
La1 H1A 2.67(3) . ?
La1 H1C 2.64(3) . ?
La1 H4B 2.64(2) . ?
La1 H4C 2.58(3) . ?
La1 H8B 2.65(3) . ?
La1 H8C 2.64(2) . ?
La1 H11A 2.69(2) . ?
Al1 O1 1.8623(11) . ?
Al1 C3 1.961(2) . ?
Al1 C2 1.961(2) . ?
Al1 C1 2.060(2) . ?
O1 C18 1.4524(17) . ?
N1 C16 1.352(2) . ?
N1 C12 1.356(2) . ?
C1 H1A 0.993(15) . ?
C1 H1B 0.988(15) . ?
C1 H1C 0.988(15) . ?
Al3 C9 1.967(2) . ?
Al3 C10 1.968(2) . ?
Al3 C8 2.067(2) . ?
Al3 C11 2.0921(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Al2 C7 1.966(3) . ?
Al2 C6 1.977(3) . ?
Al2 C4 2.062(2) . ?
Al2 C5 2.072(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.996(15) . ?
C4 H4B 0.958(15) . ?
C4 H4C 1.01(3) . ?
C5 H5A 0.987(15) . ?
C5 H5B 0.975(15) . ?
C5 H5C 0.988(15) . ?
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 H8A 0.982(15) . ?
C8 H8B 0.989(15) . ?
C8 H8C 0.993(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.481(2) . ?
C11 H11A 1.01(2) . ?
C11 H11B 0.90(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.375(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.504(2) . ?
C17 C18 1.556(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C25 1.529(2) . ?
C18 C19 1.538(2) . ?
C19 C24 1.380(2) . ?
C19 C20 1.383(2) . ?
C20 C21 1.390(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.373(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.361(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.383(2) . ?
C25 C26 1.396(2) . ?
C26 C27 1.387(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.372(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.404(2) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C3_1 C2_1 C1_1 107.4(6) . . ?
C7_1 C2_1 C1_1 132.6(6) . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C7_1 C6_1 C5_1 120.0 . . ?
C7_1 C6_1 H6A_1 120.0 . . ?
C5_1 C6_1 H6A_1 120.0 . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C2_1 C7_1 H7_1 120.0 . . ?
O1 La1 N1 76.37(4) . . ?
O1 La1 C4 87.68(5) . . ?
N1 La1 C4 83.48(6) . . ?
O1 La1 C8 111.29(5) . . ?
N1 La1 C8 103.94(6) . . ?
C4 La1 C8 160.68(6) . . ?
O1 La1 C1 70.57(5) . . ?
N1 La1 C1 146.85(6) . . ?
C4 La1 C1 92.83(8) . . ?
C8 La1 C1 90.31(7) . . ?
O1 La1 C5 150.34(5) . . ?
N1 La1 C5 126.29(6) . . ?
C4 La1 C5 77.65(6) . . ?
C8 La1 C5 83.70(6) . . ?
C1 La1 C5 84.41(7) . . ?
O1 La1 C11 126.21(4) . . ?
N1 La1 C11 51.40(5) . . ?
C4 La1 C11 97.14(6) . . ?
C8 La1 C11 74.97(6) . . ?
C1 La1 C11 160.66(6) . . ?
C5 La1 C11 81.60(6) . . ?
O1 La1 Al2 122.53(3) . . ?
N1 La1 Al2 107.20(3) . . ?
C4 La1 Al2 38.82(4) . . ?
C8 La1 Al2 122.29(5) . . ?
C1 La1 Al2 89.05(6) . . ?
C5 La1 Al2 38.85(4) . . ?
C11 La1 Al2 88.40(4) . . ?
O1 La1 Al1 32.86(3) . . ?
N1 La1 Al1 108.95(3) . . ?
C4 La1 Al1 87.30(4) . . ?
C8 La1 Al1 106.52(4) . . ?
C1 La1 Al1 37.90(5) . . ?
C5 La1 Al1 119.66(5) . . ?
C11 La1 Al1 158.72(4) . . ?
Al2 La1 Al1 107.429(16) . . ?
O1 La1 Al3 125.18(3) . . ?
N1 La1 Al3 74.90(3) . . ?
C4 La1 Al3 133.11(5) . . ?
C8 La1 Al3 37.42(5) . . ?
C1 La1 Al3 127.09(6) . . ?
C5 La1 Al3 82.52(4) . . ?
C11 La1 Al3 37.62(4) . . ?
Al2 La1 Al3 110.214(15) . . ?
Al1 La1 Al3 138.906(13) . . ?
O1 La1 H1A 82.3(5) . . ?
N1 La1 H1A 153.6(6) . . ?
C4 La1 H1A 111.4(4) . . ?
C8 La1 H1A 69.4(3) . . ?
C1 La1 H1A 21.2(3) . . ?
C5 La1 H1A 79.3(6) . . ?
C11 La1 H1A 141.0(4) . . ?
Al2 La1 H1A 97.4(5) . . ?
Al1 La1 H1A 52.7(5) . . ?
Al3 La1 H1A 105.9(3) . . ?
O1 La1 H1C 84.1(5) . . ?
N1 La1 H1C 152.9(6) . . ?
C4 La1 H1C 77.0(4) . . ?
C8 La1 H1C 100.6(5) . . ?
C1 La1 H1C 21.1(3) . . ?
C5 La1 H1C 67.6(5) . . ?
C11 La1 H1C 149.2(5) . . ?
Al2 La1 H1C 67.9(3) . . ?
Al1 La1 H1C 52.1(5) . . ?
Al3 La1 H1C 132.2(6) . . ?
H1A La1 H1C 34.6(4) . . ?
O1 La1 H4B 69.8(4) . . ?
N1 La1 H4B 89.4(5) . . ?
C4 La1 H4B 20.7(3) . . ?
C8 La1 H4B 166.5(5) . . ?
C1 La1 H4B 77.3(4) . . ?
C5 La1 H4B 89.8(5) . . ?
C11 La1 H4B 115.8(4) . . ?
Al2 La1 H4B 53.2(4) . . ?
Al1 La1 H4B 66.6(3) . . ?
Al3 La1 H4B 153.1(4) . . ?
H1A La1 H4B 97.8(6) . . ?
H1C La1 H4B 66.0(7) . . ?
O1 La1 H4C 82.7(6) . . ?
N1 La1 H4C 61.5(6) . . ?
C4 La1 H4C 22.0(6) . . ?
C8 La1 H4C 157.8(6) . . ?
C1 La1 H4C 111.0(6) . . ?
C5 La1 H4C 92.0(6) . . ?
C11 La1 H4C 82.9(6) . . ?
Al2 La1 H4C 54.8(6) . . ?
Al1 La1 H4C 94.5(6) . . ?
Al3 La1 H4C 120.5(6) . . ?
H1A La1 H4C 131.2(7) . . ?
H1C La1 H4C 97.8(8) . . ?
H4B La1 H4C 33.7(7) . . ?
O1 La1 H8B 90.1(3) . . ?
N1 La1 H8B 100.4(5) . . ?
C4 La1 H8B 175.0(5) . . ?
C8 La1 H8B 21.2(3) . . ?
C1 La1 H8B 82.2(6) . . ?
C5 La1 H8B 102.3(4) . . ?
C11 La1 H8B 87.8(5) . . ?
Al2 La1 H8B 141.0(4) . . ?
Al1 La1 H8B 88.4(4) . . ?
Al3 La1 H8B 51.5(5) . . ?
H1A La1 H8B 63.9(7) . . ?
H1C La1 H8B 98.3(7) . . ?
H4B La1 H8B 155.0(6) . . ?
H4C La1 H8B 161.6(8) . . ?
O1 La1 H8C 118.7(5) . . ?
N1 La1 H8C 124.3(4) . . ?
C4 La1 H8C 144.0(4) . . ?
C8 La1 H8C 21.3(3) . . ?
C1 La1 H8C 75.6(5) . . ?
C5 La1 H8C 67.4(4) . . ?
C11 La1 H8C 86.7(5) . . ?
Al2 La1 H8C 106.0(4) . . ?
Al1 La1 H8C 101.9(6) . . ?
Al3 La1 H8C 52.1(5) . . ?
H1A La1 H8C 54.6(6) . . ?
H1C La1 H8C 81.6(7) . . ?
H4B La1 H8C 145.9(7) . . ?
H4C La1 H8C 158.2(8) . . ?
H8B La1 H8C 35.1(4) . . ?
O1 La1 H11A 136.1(5) . . ?
N1 La1 H11A 60.4(5) . . ?
C4 La1 H11A 80.6(5) . . ?
C8 La1 H11A 87.6(5) . . ?
C1 La1 H11A 151.5(5) . . ?
C5 La1 H11A 67.1(5) . . ?
C11 La1 H11A 20.0(5) . . ?
Al2 La1 H11A 68.5(5) . . ?
Al1 La1 H11A 164.6(5) . . ?
Al3 La1 H11A 52.5(5) . . ?
H1A La1 H11A 141.3(7) . . ?
H1C La1 H11A 132.7(6) . . ?
H4B La1 H11A 100.8(6) . . ?
H4C La1 H11A 70.8(7) . . ?
H8B La1 H11A 104.0(7) . . ?
H8C La1 H11A 93.5(7) . . ?
O1 Al1 C3 113.38(8) . . ?
O1 Al1 C2 113.54(9) . . ?
C3 Al1 C2 117.27(13) . . ?
O1 Al1 C1 98.73(7) . . ?
C3 Al1 C1 105.08(12) . . ?
C2 Al1 C1 106.38(11) . . ?
O1 Al1 La1 44.64(3) . . ?
C3 Al1 La1 116.08(9) . . ?
C2 Al1 La1 126.46(9) . . ?
C1 Al1 La1 54.41(6) . . ?
C18 O1 Al1 125.52(9) . . ?
C18 O1 La1 131.95(8) . . ?
Al1 O1 La1 102.50(5) . . ?
C16 N1 C12 120.29(13) . . ?
C16 N1 La1 131.66(10) . . ?
C12 N1 La1 106.91(10) . . ?
Al1 C1 La1 87.69(7) . . ?
Al1 C1 H1A 124.1(16) . . ?
La1 C1 H1A 76.4(15) . . ?
Al1 C1 H1B 89.3(16) . . ?
La1 C1 H1B 177.0(16) . . ?
H1A C1 H1B 105.5(17) . . ?
Al1 C1 H1C 121.1(16) . . ?
La1 C1 H1C 74.6(15) . . ?
H1A C1 H1C 105.7(18) . . ?
H1B C1 H1C 106.8(17) . . ?
C9 Al3 C10 118.42(12) . . ?
C9 Al3 C8 107.38(10) . . ?
C10 Al3 C8 106.02(11) . . ?
C9 Al3 C11 106.88(10) . . ?
C10 Al3 C11 105.93(9) . . ?
C8 Al3 C11 112.35(7) . . ?
C9 Al3 La1 125.38(9) . . ?
C10 Al3 La1 116.11(8) . . ?
C8 Al3 La1 53.11(5) . . ?
C11 Al3 La1 59.38(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 . . ?
C7 Al2 C6 119.40(16) . . ?
C7 Al2 C4 105.83(14) . . ?
C6 Al2 C4 105.16(11) . . ?
C7 Al2 C5 107.09(11) . . ?
C6 Al2 C5 107.18(12) . . ?
C4 Al2 C5 112.30(8) . . ?
C7 Al2 La1 119.02(12) . . ?
C6 Al2 La1 121.47(10) . . ?
C4 Al2 La1 54.80(5) . . ?
C5 Al2 La1 57.53(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 . . ?
Al2 C4 La1 86.39(7) . . ?
Al2 C4 H4A 91.4(15) . . ?
La1 C4 H4A 175.1(14) . . ?
Al2 C4 H4B 123.8(16) . . ?
La1 C4 H4B 76.7(14) . . ?
H4A C4 H4B 108.1(17) . . ?
Al2 C4 H4C 125.1(15) . . ?
La1 C4 H4C 72.9(15) . . ?
H4A C4 H4C 105(2) . . ?
H4B C4 H4C 100(2) . . ?
Al2 C5 La1 83.62(7) . . ?
Al2 C5 H5A 86.9(15) . . ?
La1 C5 H5A 170.5(15) . . ?
Al2 C5 H5B 123.3(15) . . ?
La1 C5 H5B 78.6(15) . . ?
H5A C5 H5B 106.2(17) . . ?
Al2 C5 H5C 122.6(15) . . ?
La1 C5 H5C 78.9(14) . . ?
H5A C5 H5C 107.0(16) . . ?
H5B C5 H5C 106.1(17) . . ?
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 . . ?
Al2 C7 H7A 109.5 . . ?
Al2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al3 C8 La1 89.47(7) . . ?
Al3 C8 H8A 87.4(15) . . ?
La1 C8 H8A 176.9(16) . . ?
Al3 C8 H8B 121.3(15) . . ?
La1 C8 H8B 75.3(15) . . ?
H8A C8 H8B 106.6(17) . . ?
Al3 C8 H8C 123.2(16) . . ?
La1 C8 H8C 75.0(14) . . ?
H8A C8 H8C 106.6(17) . . ?
H8B C8 H8C 107.1(17) . . ?
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 . . ?
Al3 C10 H10A 109.5 . . ?
Al3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Al3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Al3 113.27(11) . . ?
C12 C11 La1 85.18(9) . . ?
Al3 C11 La1 82.99(6) . . ?
C12 C11 H11A 110.5(12) . . ?
Al3 C11 H11A 122.4(12) . . ?
La1 C11 H11A 65.2(12) . . ?
C12 C11 H11B 111.6(14) . . ?
Al3 C11 H11B 93.2(14) . . ?
La1 C11 H11B 162.8(14) . . ?
H11A C11 H11B 103.7(18) . . ?
N1 C12 C13 120.44(15) . . ?
N1 C12 C11 115.65(14) . . ?
C13 C12 C11 123.83(15) . . ?
C14 C13 C12 118.99(16) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C13 C14 C15 120.11(16) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 119.06(17) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
N1 C16 C15 121.08(15) . . ?
N1 C16 C17 117.07(13) . . ?
C15 C16 C17 121.83(15) . . ?
C16 C17 C18 116.01(13) . . ?
C16 C17 H17A 108.3 . . ?
C18 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
C18 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
O1 C18 C25 109.74(12) . . ?
O1 C18 C19 110.10(12) . . ?
C25 C18 C19 110.71(12) . . ?
O1 C18 C17 108.12(11) . . ?
C25 C18 C17 109.68(12) . . ?
C19 C18 C17 108.44(12) . . ?
C24 C19 C20 117.46(16) . . ?
C24 C19 C18 121.43(14) . . ?
C20 C19 C18 121.11(15) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 119.41(19) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 121.34(18) . . ?
C19 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C30 C25 C26 118.23(16) . . ?
C30 C25 C18 122.49(14) . . ?
C26 C25 C18 119.28(15) . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C27 119.60(18) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 120.51(19) . . ?
C25 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 178.1(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C7_1 0.0 . . . . ?
C5_1 C6_1 C7_1 C2_1 0.0 . . . . ?
C3_1 C2_1 C7_1 C6_1 0.0 . . . . ?
C1_1 C2_1 C7_1 C6_1 -177.6(7) . . . . ?
C3 Al1 O1 C18 -78.01(15) . . . . ?
C2 Al1 O1 C18 59.10(15) . . . . ?
C1 Al1 O1 C18 171.31(12) . . . . ?
La1 Al1 O1 C18 177.88(13) . . . . ?
C3 Al1 O1 La1 104.11(11) . . . . ?
C2 Al1 O1 La1 -118.78(10) . . . . ?
C1 Al1 O1 La1 -6.57(9) . . . . ?
C16 N1 C12 C13 -2.2(2) . . . . ?
La1 N1 C12 C13 166.96(12) . . . . ?
C16 N1 C12 C11 -179.24(13) . . . . ?
La1 N1 C12 C11 -10.10(15) . . . . ?
Al3 C11 C12 N1 88.49(15) . . . . ?
La1 C11 C12 N1 8.26(12) . . . . ?
Al3 C11 C12 C13 -88.45(17) . . . . ?
La1 C11 C12 C13 -168.69(15) . . . . ?
N1 C12 C13 C14 1.6(2) . . . . ?
C11 C12 C13 C14 178.36(16) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C12 N1 C16 C15 1.3(2) . . . . ?
La1 N1 C16 C15 -164.73(12) . . . . ?
C12 N1 C16 C17 -177.33(13) . . . . ?
La1 N1 C16 C17 16.6(2) . . . . ?
C14 C15 C16 N1 0.2(3) . . . . ?
C14 C15 C16 C17 178.76(16) . . . . ?
N1 C16 C17 C18 -62.90(18) . . . . ?
C15 C16 C17 C18 118.48(17) . . . . ?
Al1 O1 C18 C25 -102.85(12) . . . . ?
La1 O1 C18 C25 74.36(14) . . . . ?
Al1 O1 C18 C19 19.25(16) . . . . ?
La1 O1 C18 C19 -163.53(9) . . . . ?
Al1 O1 C18 C17 137.55(10) . . . . ?
La1 O1 C18 C17 -45.23(16) . . . . ?
C16 C17 C18 O1 75.52(16) . . . . ?
C16 C17 C18 C25 -44.12(18) . . . . ?
C16 C17 C18 C19 -165.12(13) . . . . ?
O1 C18 C19 C24 81.19(19) . . . . ?
C25 C18 C19 C24 -157.28(16) . . . . ?
C17 C18 C19 C24 -36.9(2) . . . . ?
O1 C18 C19 C20 -99.1(2) . . . . ?
C25 C18 C19 C20 22.4(2) . . . . ?
C17 C18 C19 C20 142.75(19) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C21 -179.4(2) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C21 C22 C23 -2.4(5) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C20 C19 C24 C23 -1.2(3) . . . . ?
C18 C19 C24 C23 178.50(18) . . . . ?
C22 C23 C24 C19 0.3(3) . . . . ?
O1 C18 C25 C30 8.43(19) . . . . ?
C19 C18 C25 C30 -113.31(16) . . . . ?
C17 C18 C25 C30 127.07(15) . . . . ?
O1 C18 C25 C26 -172.52(13) . . . . ?
C19 C18 C25 C26 65.74(18) . . . . ?
C17 C18 C25 C26 -53.89(18) . . . . ?
C30 C25 C26 C27 -0.6(3) . . . . ?
C18 C25 C26 C27 -179.63(16) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C26 C25 C30 C29 0.9(2) . . . . ?
C18 C25 C30 C29 179.98(15) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.054


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3-Lu-A_mo_DD209_0m
_database_code_depnum_ccdc_archive 'CCDC 1971554'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-27 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         ?
_chemical_formula_sum            'C29 H43 Al3 Lu N O'
_chemical_formula_weight         677.55

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'
Lu Lu -0.4720 5.8584 '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                   11.1015(9)
_cell_length_b                   21.7863(18)
_cell_length_c                   13.0879(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.7510(10)
_cell_angle_gamma                90
_cell_volume                     3061.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    536
_cell_measurement_theta_min      3.4355
_cell_measurement_theta_max      26.6137

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    3.332
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48629
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_full        25.242
_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             9386
_reflns_number_gt                7213
_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       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (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)+(0.0157P)²+2.0380P] 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         9386
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.005
_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
Lu1 Lu 0.74921(2) 0.57532(2) 0.77161(2) 0.02030(4) Uani 1 1 d . . . . .
Al1 Al 0.85273(8) 0.59656(4) 0.57387(8) 0.02622(19) Uani 1 1 d . . . . .
O1 O 0.73053(16) 0.63093(8) 0.62879(15) 0.0204(4) Uani 1 1 d . . . . .
N1 N 0.5452(2) 0.60424(10) 0.73576(18) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.9334(3) 0.54382(18) 0.7055(3) 0.0372(8) Uani 1 1 d . . . . .
H1A H 0.907(3) 0.5062(17) 0.730(3) 0.056 Uiso 1 1 d . U . . .
H1B H 0.986(4) 0.5667(17) 0.768(3) 0.056 Uiso 1 1 d . U . . .
H1C H 0.992(3) 0.5305(17) 0.673(3) 0.056 Uiso 1 1 d . U . . .
Al2 Al 0.66263(8) 0.46556(4) 0.84989(7) 0.02387(19) Uani 1 1 d . . . . .
C2 C 0.9774(3) 0.65563(17) 0.5547(3) 0.0434(9) Uani 1 1 d . . . . .
H2A H 1.0460 0.6338 0.5362 0.065 Uiso 1 1 calc R U . . .
H2B H 1.0094 0.6785 0.6204 0.065 Uiso 1 1 calc R U . . .
H2C H 0.9392 0.6842 0.4978 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6397(2) 0.68023(12) 0.5905(2) 0.0200(5) Uani 1 1 d . . . . .
C16 C 0.5086(2) 0.65159(13) 0.5619(2) 0.0226(6) Uani 1 1 d . . . . .
H16A H 0.4490 0.6832 0.5253 0.027 Uiso 1 1 calc R U . . .
H16B H 0.5078 0.6180 0.5108 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4608(2) 0.62616(12) 0.6511(2) 0.0210(6) Uani 1 1 d . . . . .
C3 C 0.7916(4) 0.53541(16) 0.4618(3) 0.0452(9) Uani 1 1 d . . . . .
H3A H 0.7970 0.5523 0.3937 0.068 Uiso 1 1 calc R U . . .
H3B H 0.7047 0.5252 0.4586 0.068 Uiso 1 1 calc R U . . .
H3C H 0.8427 0.4982 0.4773 0.068 Uiso 1 1 calc R U . . .
Al3 Al 0.73422(8) 0.61360(4) 0.99279(7) 0.02372(18) Uani 1 1 d . . . . .
C20 C 0.5734(3) 0.80606(14) 0.7732(3) 0.0367(8) Uani 1 1 d . . . . .
H20 H 0.5038 0.8256 0.7891 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6538(3) 0.67158(14) 0.4002(2) 0.0290(7) Uani 1 1 d . . . . .
H29 H 0.6280 0.6301 0.4014 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5545(3) 0.75929(13) 0.6983(2) 0.0290(7) Uani 1 1 d . . . . .
H19 H 0.4720 0.7480 0.6620 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6557(3) 0.72885(12) 0.6761(2) 0.0222(6) Uani 1 1 d . . . . .
C6 C 0.5534(3) 0.40049(14) 0.8727(3) 0.0374(8) Uani 1 1 d . . . . .
H6A H 0.4665 0.4126 0.8430 0.056 Uiso 1 1 calc R U . . .
H6B H 0.5673 0.3931 0.9487 0.056 Uiso 1 1 calc R U . . .
H6C H 0.5710 0.3629 0.8381 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6566(3) 0.69388(14) 1.0012(3) 0.0345(7) Uani 1 1 d . . . . .
H9A H 0.6174 0.7087 0.9298 0.052 Uiso 1 1 calc R U . . .
H9B H 0.7204 0.7232 1.0370 0.052 Uiso 1 1 calc R U . . .
H9C H 0.5933 0.6898 1.0411 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8163(3) 0.57082(14) 1.1253(2) 0.0306(7) Uani 1 1 d . . . . .
H8A H 0.8448 0.5303 1.1087 0.046 Uiso 1 1 calc R U . . .
H8B H 0.7569 0.5659 1.1688 0.046 Uiso 1 1 calc R U . . .
H8C H 0.8878 0.5950 1.1641 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8788(3) 0.63246(15) 0.9192(3) 0.0282(7) Uani 1 1 d . . . . .
H7A H 0.947(3) 0.6023(16) 0.924(3) 0.042 Uiso 1 1 d . U . . .
H7B H 0.915(3) 0.6560(16) 0.977(3) 0.042 Uiso 1 1 d . U . . .
H7C H 0.880(3) 0.6593(16) 0.858(3) 0.042 Uiso 1 1 d . U . . .
C5 C 0.8435(3) 0.45519(15) 0.9140(3) 0.0386(8) Uani 1 1 d . . . . .
H5A H 0.8750 0.4210 0.8796 0.058 Uiso 1 1 calc R U . . .
H5B H 0.8576 0.4466 0.9896 0.058 Uiso 1 1 calc R U . . .
H5C H 0.8874 0.4929 0.9044 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3829(3) 0.57086(12) 0.8118(2) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.3564 0.5511 0.8670 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5103(2) 0.57630(12) 0.8172(2) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.6159(3) 0.55149(13) 0.8967(2) 0.0222(6) Uani 1 1 d . . . . .
H10 H 0.592(3) 0.5361(13) 0.952(2) 0.027 Uiso 1 1 d . U . . .
C4 C 0.6363(3) 0.47704(15) 0.6880(3) 0.0332(7) Uani 1 1 d . . . . .
H4A H 0.661(3) 0.4360(17) 0.670(3) 0.050 Uiso 1 1 d . U . . .
H4B H 0.668(3) 0.4983(16) 0.640(3) 0.050 Uiso 1 1 d . U . . .
H4C H 0.552(3) 0.4776(16) 0.670(3) 0.050 Uiso 1 1 d . U . . .
C13 C 0.2969(3) 0.59424(14) 0.7264(2) 0.0276(7) Uani 1 1 d . . . . .
H13 H 0.2106 0.5908 0.7227 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3350(3) 0.62298(13) 0.6451(2) 0.0252(6) Uani 1 1 d . . . . .
H14 H 0.2757 0.6401 0.5866 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6914(4) 0.82410(14) 0.8241(3) 0.0409(9) Uani 1 1 d . . . . .
H21 H 0.7038 0.8561 0.8750 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6802(3) 0.69460(16) 0.3099(3) 0.0354(7) Uani 1 1 d . . . . .
H28 H 0.6737 0.6687 0.2503 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7922(3) 0.79562(15) 0.8013(3) 0.0376(8) Uani 1 1 d . . . . .
H22 H 0.8743 0.8081 0.8362 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7157(3) 0.75479(17) 0.3060(3) 0.0449(9) Uani 1 1 d . . . . .
H27 H 0.7356 0.7705 0.2445 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7737(3) 0.74922(15) 0.7283(2) 0.0295(7) Uani 1 1 d . . . . .
H23 H 0.8442 0.7303 0.7128 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7221(4) 0.79221(17) 0.3926(3) 0.0541(11) Uani 1 1 d . . . . .
H26 H 0.7444 0.8342 0.3899 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6644(3) 0.70799(13) 0.4895(2) 0.0232(6) Uani 1 1 d . . . . .
C25 C 0.6965(3) 0.76904(15) 0.4828(3) 0.0402(8) Uani 1 1 d . . . . .
H25 H 0.7009 0.7954 0.5414 0.048 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
Lu1 O1 2.1926(18) . ?
Lu1 N1 2.281(2) . ?
Lu1 C7 2.436(3) . ?
Lu1 C1 2.511(3) . ?
Lu1 C10 2.524(3) . ?
Lu1 C4 2.580(3) . ?
Lu1 Al2 2.8623(8) . ?
Lu1 C11 2.863(2) . ?
Lu1 Al3 3.0575(9) . ?
Lu1 Al1 3.1221(9) . ?
Lu1 H1A 2.47(4) . ?
Lu1 H7C 2.43(3) . ?
Lu1 H4B 2.40(4) . ?
Al1 O1 1.8477(19) . ?
Al1 C2 1.952(3) . ?
Al1 C3 1.970(4) . ?
Al1 C1 2.075(4) . ?
O1 C17 1.471(3) . ?
N1 C15 1.344(3) . ?
N1 C11 1.367(3) . ?
C1 H1A 0.95(4) . ?
C1 H1B 1.01(4) . ?
C1 H1C 0.92(4) . ?
Al2 C6 1.938(3) . ?
Al2 C5 1.982(3) . ?
Al2 C10 2.076(3) . ?
Al2 C4 2.079(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 C18 1.519(4) . ?
C17 C16 1.540(4) . ?
C17 C24 1.540(4) . ?
C16 C15 1.505(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 C14 1.380(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Al3 C9 1.965(3) . ?
Al3 C8 1.975(3) . ?
Al3 C10 2.073(3) . ?
Al3 C7 2.111(3) . ?
C20 C21 1.367(5) . ?
C20 C19 1.392(4) . ?
C20 H20 0.9500 . ?
C29 C28 1.383(4) . ?
C29 C24 1.392(4) . ?
C29 H29 0.9500 . ?
C19 C18 1.398(4) . ?
C19 H19 0.9500 . ?
C18 C23 1.387(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.99(3) . ?
C7 H7B 0.92(4) . ?
C7 H7C 0.99(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 C13 1.370(4) . ?
C12 C11 1.403(4) . ?
C12 H12 0.9500 . ?
C11 C10 1.459(4) . ?
C10 H10 0.89(3) . ?
C4 H4A 0.98(4) . ?
C4 H4B 0.91(4) . ?
C4 H4C 0.91(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21 0.9500 . ?
C28 C27 1.374(5) . ?
C28 H28 0.9500 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9500 . ?
C27 C26 1.383(5) . ?
C27 H27 0.9500 . ?
C23 H23 0.9500 . ?
C26 C25 1.378(4) . ?
C26 H26 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 N1 78.38(7) . . ?
O1 Lu1 C7 107.60(9) . . ?
N1 Lu1 C7 112.13(9) . . ?
O1 Lu1 C1 76.46(9) . . ?
N1 Lu1 C1 149.06(11) . . ?
C7 Lu1 C1 92.56(12) . . ?
O1 Lu1 C10 136.27(8) . . ?
N1 Lu1 C10 58.33(9) . . ?
C7 Lu1 C10 85.19(10) . . ?
C1 Lu1 C10 146.17(10) . . ?
O1 Lu1 C4 99.59(9) . . ?
N1 Lu1 C4 78.00(10) . . ?
C7 Lu1 C4 152.31(11) . . ?
C1 Lu1 C4 88.72(12) . . ?
C10 Lu1 C4 78.62(10) . . ?
O1 Lu1 Al2 143.06(5) . . ?
N1 Lu1 Al2 84.15(6) . . ?
C7 Lu1 Al2 109.10(8) . . ?
C1 Lu1 Al2 105.80(9) . . ?
C10 Lu1 Al2 44.80(7) . . ?
C4 Lu1 Al2 44.55(8) . . ?
O1 Lu1 C11 106.38(7) . . ?
N1 Lu1 C11 28.00(8) . . ?
C7 Lu1 C11 102.83(9) . . ?
C1 Lu1 C11 162.37(11) . . ?
C10 Lu1 C11 30.60(8) . . ?
C4 Lu1 C11 73.66(9) . . ?
Al2 Lu1 C11 61.20(5) . . ?
O1 Lu1 Al3 129.81(5) . . ?
N1 Lu1 Al3 80.15(6) . . ?
C7 Lu1 Al3 43.39(8) . . ?
C1 Lu1 Al3 130.26(10) . . ?
C10 Lu1 Al3 42.27(7) . . ?
C4 Lu1 Al3 119.36(8) . . ?
Al2 Lu1 Al3 77.57(2) . . ?
C11 Lu1 Al3 61.58(6) . . ?
O1 Lu1 Al1 35.54(5) . . ?
N1 Lu1 Al1 110.13(6) . . ?
C7 Lu1 Al1 108.30(8) . . ?
C1 Lu1 Al1 41.48(9) . . ?
C10 Lu1 Al1 165.53(7) . . ?
C4 Lu1 Al1 90.75(8) . . ?
Al2 Lu1 Al1 130.44(2) . . ?
C11 Lu1 Al1 136.69(6) . . ?
Al3 Lu1 Al1 149.84(2) . . ?
O1 Lu1 H1A 93.8(9) . . ?
N1 Lu1 H1A 147.5(9) . . ?
C7 Lu1 H1A 100.3(9) . . ?
C1 Lu1 H1A 22.0(9) . . ?
C10 Lu1 H1A 125.7(9) . . ?
C4 Lu1 H1A 72.2(9) . . ?
Al2 Lu1 H1A 83.8(9) . . ?
C11 Lu1 H1A 142.7(9) . . ?
Al3 Lu1 H1A 126.1(9) . . ?
Al1 Lu1 H1A 58.4(9) . . ?
O1 Lu1 H7C 84.0(9) . . ?
N1 Lu1 H7C 109.3(8) . . ?
C7 Lu1 H7C 23.6(8) . . ?
C1 Lu1 H7C 85.7(8) . . ?
C10 Lu1 H7C 103.4(8) . . ?
C4 Lu1 H7C 172.5(8) . . ?
Al2 Lu1 H7C 132.7(9) . . ?
C11 Lu1 H7C 111.8(8) . . ?
Al3 Lu1 H7C 61.5(8) . . ?
Al1 Lu1 H7C 88.4(8) . . ?
H1A Lu1 H7C 101.0(12) . . ?
O1 Lu1 H4B 80.8(9) . . ?
N1 Lu1 H4B 82.7(8) . . ?
C7 Lu1 H4B 163.9(9) . . ?
C1 Lu1 H4B 75.8(8) . . ?
C10 Lu1 H4B 98.3(9) . . ?
C4 Lu1 H4B 20.8(9) . . ?
Al2 Lu1 H4B 64.8(9) . . ?
C11 Lu1 H4B 87.4(9) . . ?
Al3 Lu1 H4B 139.9(9) . . ?
Al1 Lu1 H4B 70.3(9) . . ?
H1A Lu1 H4B 64.8(12) . . ?
H7C Lu1 H4B 158.3(12) . . ?
O1 Al1 C2 113.43(13) . . ?
O1 Al1 C3 114.58(13) . . ?
C2 Al1 C3 118.11(16) . . ?
O1 Al1 C1 96.08(11) . . ?
C2 Al1 C1 107.55(16) . . ?
C3 Al1 C1 103.76(17) . . ?
O1 Al1 Lu1 43.61(6) . . ?
C2 Al1 Lu1 128.82(12) . . ?
C3 Al1 Lu1 112.79(11) . . ?
C1 Al1 Lu1 53.26(9) . . ?
C17 O1 Al1 132.12(16) . . ?
C17 O1 Lu1 127.00(15) . . ?
Al1 O1 Lu1 100.86(8) . . ?
C15 N1 C11 121.6(2) . . ?
C15 N1 Lu1 135.68(18) . . ?
C11 N1 Lu1 100.42(16) . . ?
Al1 C1 Lu1 85.26(11) . . ?
Al1 C1 H1A 130(2) . . ?
Lu1 C1 H1A 77(2) . . ?
Al1 C1 H1B 116(2) . . ?
Lu1 C1 H1B 86(2) . . ?
H1A C1 H1B 109(3) . . ?
Al1 C1 H1C 90(2) . . ?
Lu1 C1 H1C 172(2) . . ?
H1A C1 H1C 102(3) . . ?
H1B C1 H1C 102(3) . . ?
C6 Al2 C5 117.24(16) . . ?
C6 Al2 C10 113.64(13) . . ?
C5 Al2 C10 106.28(13) . . ?
C6 Al2 C4 108.30(15) . . ?
C5 Al2 C4 108.03(15) . . ?
C10 Al2 C4 102.19(13) . . ?
C6 Al2 Lu1 161.24(12) . . ?
C5 Al2 Lu1 81.39(11) . . ?
C10 Al2 Lu1 58.95(8) . . ?
C4 Al2 Lu1 60.51(10) . . ?
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 . . ?
O1 C17 C18 108.4(2) . . ?
O1 C17 C16 108.1(2) . . ?
C18 C17 C16 112.8(2) . . ?
O1 C17 C24 108.8(2) . . ?
C18 C17 C24 110.2(2) . . ?
C16 C17 C24 108.4(2) . . ?
C15 C16 C17 117.4(2) . . ?
C15 C16 H16A 108.0 . . ?
C17 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
C17 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
N1 C15 C14 120.8(3) . . ?
N1 C15 C16 117.4(2) . . ?
C14 C15 C16 121.7(3) . . ?
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 . . ?
C9 Al3 C8 118.78(14) . . ?
C9 Al3 C10 113.32(14) . . ?
C8 Al3 C10 107.71(13) . . ?
C9 Al3 C7 104.32(13) . . ?
C8 Al3 C7 104.95(13) . . ?
C10 Al3 C7 106.74(12) . . ?
C9 Al3 Lu1 115.23(10) . . ?
C8 Al3 Lu1 125.34(10) . . ?
C10 Al3 Lu1 54.99(8) . . ?
C7 Al3 Lu1 52.44(9) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C28 C29 C24 121.3(3) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C23 C18 C19 117.0(3) . . ?
C23 C18 C17 120.3(3) . . ?
C19 C18 C17 122.3(3) . . ?
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 . . ?
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 . . ?
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 Lu1 84.17(11) . . ?
Al3 C7 H7A 120(2) . . ?
Lu1 C7 H7A 90(2) . . ?
Al3 C7 H7B 88(2) . . ?
Lu1 C7 H7B 170(2) . . ?
H7A C7 H7B 98(3) . . ?
Al3 C7 H7C 130.2(19) . . ?
Lu1 C7 H7C 78(2) . . ?
H7A C7 H7C 106(3) . . ?
H7B C7 H7C 104(3) . . ?
Al2 C5 H5A 109.5 . . ?
Al2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Al2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C11 C12 118.8(2) . . ?
N1 C11 C10 112.6(2) . . ?
C12 C11 C10 128.4(3) . . ?
N1 C11 Lu1 51.58(12) . . ?
C12 C11 Lu1 164.6(2) . . ?
C10 C11 Lu1 61.74(14) . . ?
C11 C10 Al3 117.45(19) . . ?
C11 C10 Al2 109.86(19) . . ?
Al3 C10 Al2 126.88(14) . . ?
C11 C10 Lu1 87.66(16) . . ?
Al3 C10 Lu1 82.75(9) . . ?
Al2 C10 Lu1 76.26(9) . . ?
C11 C10 H10 111.3(19) . . ?
Al3 C10 H10 91.7(19) . . ?
Al2 C10 H10 92.7(19) . . ?
Lu1 C10 H10 160.6(19) . . ?
Al2 C4 Lu1 74.95(11) . . ?
Al2 C4 H4A 99(2) . . ?
Lu1 C4 H4A 136(2) . . ?
Al2 C4 H4B 141(2) . . ?
Lu1 C4 H4B 69(2) . . ?
H4A C4 H4B 97(3) . . ?
Al2 C4 H4C 98(2) . . ?
Lu1 C4 H4C 117(2) . . ?
H4A C4 H4C 106(3) . . ?
H4B C4 H4C 112(3) . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C22 C23 C18 122.3(3) . . ?
C22 C23 H23 118.9 . . ?
C18 C23 H23 118.9 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C25 C24 C29 117.5(3) . . ?
C25 C24 C17 122.4(3) . . ?
C29 C24 C17 120.1(2) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?

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
C2 Al1 O1 C17 59.5(3) . . . . ?
C3 Al1 O1 C17 -80.2(2) . . . . ?
C1 Al1 O1 C17 171.7(2) . . . . ?
Lu1 Al1 O1 C17 -178.1(3) . . . . ?
C2 Al1 O1 Lu1 -122.39(13) . . . . ?
C3 Al1 O1 Lu1 97.89(14) . . . . ?
C1 Al1 O1 Lu1 -10.27(14) . . . . ?
Al1 O1 C17 C18 -124.4(2) . . . . ?
Lu1 O1 C17 C18 58.0(2) . . . . ?
Al1 O1 C17 C16 113.0(2) . . . . ?
Lu1 O1 C17 C16 -64.6(3) . . . . ?
Al1 O1 C17 C24 -4.5(3) . . . . ?
Lu1 O1 C17 C24 177.91(16) . . . . ?
O1 C17 C16 C15 67.1(3) . . . . ?
C18 C17 C16 C15 -52.8(3) . . . . ?
C24 C17 C16 C15 -175.2(2) . . . . ?
C11 N1 C15 C14 2.2(4) . . . . ?
Lu1 N1 C15 C14 161.3(2) . . . . ?
C11 N1 C15 C16 -175.3(2) . . . . ?
Lu1 N1 C15 C16 -16.2(4) . . . . ?
C17 C16 C15 N1 -29.6(3) . . . . ?
C17 C16 C15 C14 152.9(3) . . . . ?
C21 C20 C19 C18 1.8(5) . . . . ?
C20 C19 C18 C23 -2.7(4) . . . . ?
C20 C19 C18 C17 -176.3(3) . . . . ?
O1 C17 C18 C23 45.5(3) . . . . ?
C16 C17 C18 C23 165.2(2) . . . . ?
C24 C17 C18 C23 -73.5(3) . . . . ?
O1 C17 C18 C19 -141.1(2) . . . . ?
C16 C17 C18 C19 -21.4(4) . . . . ?
C24 C17 C18 C19 99.9(3) . . . . ?
C15 N1 C11 C12 -0.3(4) . . . . ?
Lu1 N1 C11 C12 -165.6(2) . . . . ?
C15 N1 C11 C10 175.2(2) . . . . ?
Lu1 N1 C11 C10 10.0(2) . . . . ?
C15 N1 C11 Lu1 165.3(3) . . . . ?
C13 C12 C11 N1 -0.9(4) . . . . ?
C13 C12 C11 C10 -175.7(3) . . . . ?
C13 C12 C11 Lu1 -48.2(8) . . . . ?
N1 C11 C10 Al3 71.7(3) . . . . ?
C12 C11 C10 Al3 -113.2(3) . . . . ?
Lu1 C11 C10 Al3 80.58(15) . . . . ?
N1 C11 C10 Al2 -83.3(2) . . . . ?
C12 C11 C10 Al2 91.7(3) . . . . ?
Lu1 C11 C10 Al2 -74.48(13) . . . . ?
N1 C11 C10 Lu1 -8.8(2) . . . . ?
C12 C11 C10 Lu1 166.2(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
N1 C15 C14 C13 -2.7(4) . . . . ?
C16 C15 C14 C13 174.6(3) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C24 C29 C28 C27 -1.1(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C29 C28 C27 C26 -1.4(6) . . . . ?
C21 C22 C23 C18 -0.7(5) . . . . ?
C19 C18 C23 C22 2.2(4) . . . . ?
C17 C18 C23 C22 175.9(3) . . . . ?
C28 C27 C26 C25 1.7(6) . . . . ?
C28 C29 C24 C25 3.1(5) . . . . ?
C28 C29 C24 C17 -177.5(3) . . . . ?
O1 C17 C24 C25 -118.8(3) . . . . ?
C18 C17 C24 C25 0.0(4) . . . . ?
C16 C17 C24 C25 123.9(3) . . . . ?
O1 C17 C24 C29 61.8(3) . . . . ?
C18 C17 C24 C29 -179.4(3) . . . . ?
C16 C17 C24 C29 -55.5(3) . . . . ?
C27 C26 C25 C24 0.4(6) . . . . ?
C29 C24 C25 C26 -2.7(5) . . . . ?
C17 C24 C25 C26 177.9(3) . . . . ?

_refine_diff_density_max         2.097
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.120


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2-Nd-A_dd84_0ma
_database_code_depnum_ccdc_archive 'CCDC 1971552'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-27 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         ?
_chemical_formula_sum            'C33.50 H51 Al3 N Nd O'
_chemical_formula_weight         708.93

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'
Nd Nd -0.1943 3.0179 '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                   10.6177(3)
_cell_length_b                   11.4277(4)
_cell_length_c                   16.3857(4)
_cell_angle_alpha                93.045(2)
_cell_angle_beta                 99.2350(10)
_cell_angle_gamma                112.8170(10)
_cell_volume                     1794.24(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    121
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      30.07

_exptl_crystal_description       hexagon
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    1.545
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_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  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31707
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8887
_reflns_number_gt                8299
_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       '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)+(0.0351P)²+0.7124P] 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         8887
_refine_ls_number_parameters     427
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5857(2) 0.40551(18) 0.22843(13) 0.0198(4) Uani 1 1 d . . . . .
O1 O 0.42850(13) 0.56808(11) 0.22836(8) 0.0139(2) Uani 1 1 d . . . . .
N1 N 0.60806(16) 0.84458(14) 0.28756(9) 0.0141(3) Uani 1 1 d . . . . .
Al1 Al 0.38518(6) 0.39344(5) 0.22196(3) 0.01563(11) Uani 1 1 d . . . . .
C2 C 0.2647(2) 0.29516(19) 0.11624(13) 0.0241(4) Uani 1 1 d . . . . .
H2A H 0.1668 0.2697 0.1205 0.036 Uiso 1 1 calc R U . . .
H2B H 0.2825 0.2186 0.1045 0.036 Uiso 1 1 calc R U . . .
H2C H 0.2847 0.3482 0.0710 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3329(3) 0.3146(2) 0.32249(14) 0.0291(5) Uani 1 1 d . . . . .
H3A H 0.3608 0.3818 0.3696 0.044 Uiso 1 1 calc R U . . .
H3B H 0.3801 0.2572 0.3353 0.044 Uiso 1 1 calc R U . . .
H3C H 0.2318 0.2656 0.3125 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6400(2) 0.6411(2) 0.42271(12) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.9145(2) 0.6423(2) 0.33868(13) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.7907(3) 0.4525(2) 0.47585(15) 0.0333(5) Uani 1 1 d . . . . .
H6A H 0.8786 0.4427 0.4926 0.050 Uiso 1 1 calc R U . . .
H6B H 0.7327 0.3886 0.4281 0.050 Uiso 1 1 calc R U . . .
H6C H 0.7413 0.4401 0.5224 0.050 Uiso 1 1 calc R U . . .
C53 C 0.2488(5) 1.0271(4) 0.4580(3) 0.0300(9) Uani 0.5 1 d . . P . .
H53A H 0.2094 1.0290 0.5080 0.045 Uiso 0.5 1 calc R U P . .
H53B H 0.1840 0.9540 0.4175 0.045 Uiso 0.5 1 calc R U P . .
H53C H 0.2640 1.1066 0.4334 0.045 Uiso 0.5 1 calc R U P . .
C52 C 0.3760(3) 1.0154(2) 0.47969(15) 0.0379(6) Uani 1 1 d . . . . .
C51 C 0.5038(3) 1.1208(2) 0.49377(15) 0.0376(6) Uani 1 1 d D . . . .
H51 H 0.5056 1.2039 0.4891 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6261(3) 1.1060(2) 0.51413(15) 0.0380(6) Uani 1 1 d . . . . .
H50 H 0.7124 1.1786 0.5240 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9573(2) 0.7729(2) 0.52680(13) 0.0306(5) Uani 1 1 d . . . . .
H7A H 0.9206 0.7691 0.5782 0.046 Uiso 1 1 calc R U . . .
H7B H 0.9652 0.8527 0.5043 0.046 Uiso 1 1 calc R U . . .
H7C H 1.0495 0.7701 0.5388 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7868(2) 0.6977(2) 0.13379(13) 0.0213(4) Uani 1 1 d . . . . .
C20 C 0.3265(2) 0.78942(18) 0.10356(12) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.2834 0.8225 0.1398 0.024 Uiso 1 1 calc R U . . .
C9 C 1.0938(2) 0.9256(2) 0.19634(16) 0.0315(5) Uani 1 1 d . . . . .
H9A H 1.1185 0.9217 0.1414 0.047 Uiso 1 1 calc R U . . .
H9B H 1.1138 0.8620 0.2276 0.047 Uiso 1 1 calc R U . . .
H9C H 1.1486 1.0112 0.2269 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3544(2) 0.84360(19) 0.03109(13) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.3305 0.9134 0.0182 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8168(3) 0.9854(2) 0.10824(14) 0.0293(5) Uani 1 1 d . . . . .
H10A H 0.8685 1.0773 0.1264 0.044 Uiso 1 1 calc R U . . .
H10B H 0.7183 0.9611 0.1105 0.044 Uiso 1 1 calc R U . . .
H10C H 0.8254 0.9657 0.0510 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4169(2) 0.7961(2) -0.02247(13) 0.0254(4) Uani 1 1 d . . . . .
H22 H 0.4381 0.8345 -0.0713 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8560(2) 0.92590(18) 0.30040(12) 0.0181(4) Uani 1 1 d . . . . .
C23 C 0.4482(2) 0.6925(2) -0.00435(12) 0.0245(4) Uani 1 1 d . . . . .
H23 H 0.4894 0.6585 -0.0414 0.029 Uiso 1 1 calc R U . . .
C12 C 0.72871(19) 0.95086(17) 0.29813(11) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.41958(19) 0.63779(18) 0.06816(11) 0.0180(3) Uani 1 1 d . . . . .
H24 H 0.4403 0.5659 0.0796 0.022 Uiso 1 1 calc R U . . .
C13 C 0.7267(2) 1.07229(17) 0.30332(12) 0.0188(4) Uani 1 1 d . . . . .
H13 H 0.8108 1.1465 0.3090 0.023 Uiso 1 1 calc R U . . .
C26 C 0.18255(19) 0.53069(16) 0.19572(11) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.6013(2) 1.08360(17) 0.30007(12) 0.0204(4) Uani 1 1 d . . . . .
H14 H 0.5988 1.1659 0.3042 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0858(2) 0.4968(2) 0.12131(13) 0.0246(4) Uani 1 1 d . . . . .
H27 H 0.1128 0.5347 0.0732 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4786(2) 0.97428(17) 0.29066(11) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.3917 0.9809 0.2883 0.021 Uiso 1 1 calc R U . . .
C28 C -0.0503(2) 0.4081(2) 0.11636(14) 0.0290(5) Uani 1 1 d . . . . .
H28 H -0.1151 0.3857 0.0650 0.035 Uiso 1 1 calc R U . . .
C16 C 0.48530(19) 0.85563(16) 0.28479(10) 0.0143(3) Uani 1 1 d . . . . .
C29 C -0.0917(2) 0.35225(18) 0.18573(13) 0.0232(4) Uani 1 1 d . . . . .
H29 H -0.1844 0.2912 0.1822 0.028 Uiso 1 1 calc R U . . .
C17 C 0.35693(19) 0.73407(16) 0.27681(11) 0.0151(3) Uani 1 1 d . . . . .
H17A H 0.2748 0.7562 0.2694 0.018 Uiso 1 1 calc R U . . .
H17B H 0.3613 0.6970 0.3299 0.018 Uiso 1 1 calc R U . . .
C30 C 0.0031(2) 0.38635(18) 0.26029(13) 0.0214(4) Uani 1 1 d . . . . .
H30 H -0.0246 0.3489 0.3083 0.026 Uiso 1 1 calc R U . . .
C18 C 0.33303(18) 0.62941(16) 0.20475(11) 0.0131(3) Uani 1 1 d . . . . .
C19 C 0.1386(2) 0.47488(17) 0.26543(12) 0.0179(3) Uani 1 1 d . . . . .
H19 H 0.2025 0.4979 0.3172 0.021 Uiso 1 1 calc R U . . .
C25 C 0.36119(18) 0.68688(16) 0.12393(11) 0.0146(3) Uani 1 1 d . . . . .
H20A H 0.944(3) 1.003(3) 0.3152(16) 0.030(7) Uiso 1 1 d . . . . .
H20B H 0.865(3) 0.878(2) 0.3455(15) 0.023(6) Uiso 1 1 d . . . . .
H21A H 0.814(3) 0.630(2) 0.1538(16) 0.028(6) Uiso 1 1 d . . . . .
H21B H 0.830(3) 0.720(3) 0.0862(17) 0.035(7) Uiso 1 1 d . . . . .
H21C H 0.692(3) 0.660(3) 0.1134(17) 0.034(7) Uiso 1 1 d . . . . .
H24A H 0.644(3) 0.441(2) 0.1886(15) 0.022(6) Uiso 1 1 d . . . . .
H24B H 0.552(3) 0.318(3) 0.2122(17) 0.034(7) Uiso 1 1 d . . . . .
H24C H 0.642(3) 0.420(2) 0.2830(17) 0.030(6) Uiso 1 1 d . . . . .
H27A H 0.628(3) 0.631(3) 0.4778(19) 0.040(8) Uiso 1 1 d . . . . .
H27B H 0.629(3) 0.718(3) 0.4112(16) 0.034(7) Uiso 1 1 d . . . . .
H27C H 0.558(3) 0.576(3) 0.3949(18) 0.040(8) Uiso 1 1 d . . . . .
H28A H 0.997(3) 0.632(3) 0.3686(19) 0.046(8) Uiso 1 1 d . . . . .
H28B H 0.884(3) 0.577(3) 0.2944(16) 0.030(7) Uiso 1 1 d . . . . .
H28C H 0.957(3) 0.722(3) 0.3184(16) 0.032(7) Uiso 1 1 d . . . . .
H52 H 0.2973(13) 1.0244(14) 0.457(4) 0.038 Uiso 0.5 1 d D U P . .
Al3 Al 0.89364(6) 0.88905(5) 0.18235(4) 0.01859(11) Uani 1 1 d . . . . .
Al2 Al 0.83009(6) 0.62598(6) 0.44448(4) 0.01977(12) Uani 1 1 d . . . . .
Nd01 Nd 0.67329(2) 0.66062(2) 0.26830(2) 0.01282(4) 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 Al1 2.064(2) . ?
C1 Nd01 2.7002(19) . ?
O1 C18 1.457(2) . ?
O1 Al1 1.8590(13) . ?
O1 Nd01 2.3560(12) . ?
N1 C16 1.351(2) . ?
N1 C12 1.359(2) . ?
N1 Nd01 2.4754(15) . ?
Al1 C2 1.966(2) . ?
Al1 C3 1.974(2) . ?
Al1 Nd01 3.3198(6) . ?
C4 Al2 2.068(2) . ?
C4 Nd01 2.620(2) . ?
C5 Al2 2.061(2) . ?
C5 Nd01 2.7254(19) . ?
C6 Al2 1.976(2) . ?
C53 C52 1.400(5) . ?
C52 C50 1.388(4) 2_676 ?
C52 C51 1.395(4) . ?
C51 C50 1.365(4) . ?
C50 C52 1.388(4) 2_676 ?
C7 Al2 1.970(2) . ?
C8 Al3 2.074(2) . ?
C8 Nd01 2.654(2) . ?
C20 C21 1.389(3) . ?
C20 C25 1.399(2) . ?
C9 Al3 1.972(2) . ?
C21 C22 1.386(3) . ?
C10 Al3 1.968(2) . ?
C22 C23 1.384(3) . ?
C11 C12 1.481(3) . ?
C11 Al3 2.091(2) . ?
C11 Nd01 2.8587(18) . ?
C23 C24 1.394(3) . ?
C12 C13 1.394(2) . ?
C24 C25 1.390(3) . ?
C13 C14 1.379(3) . ?
C26 C27 1.390(3) . ?
C26 C19 1.395(3) . ?
C26 C18 1.535(2) . ?
C14 C15 1.391(3) . ?
C27 C28 1.393(3) . ?
C15 C16 1.384(2) . ?
C28 C29 1.383(3) . ?
C16 C17 1.503(2) . ?
C29 C30 1.382(3) . ?
C17 C18 1.552(2) . ?
C30 C19 1.387(3) . ?
C18 C25 1.530(2) . ?
Al3 Nd01 3.3140(6) . ?
Al2 Nd01 3.2176(6) . ?

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
Al1 C1 Nd01 87.27(7) . . ?
C18 O1 Al1 127.11(10) . . ?
C18 O1 Nd01 129.26(10) . . ?
Al1 O1 Nd01 103.30(6) . . ?
C16 N1 C12 120.28(15) . . ?
C16 N1 Nd01 133.78(11) . . ?
C12 N1 Nd01 105.83(11) . . ?
O1 Al1 C2 113.92(8) . . ?
O1 Al1 C3 115.37(8) . . ?
C2 Al1 C3 114.68(10) . . ?
O1 Al1 C1 96.92(7) . . ?
C2 Al1 C1 110.69(9) . . ?
C3 Al1 C1 103.02(9) . . ?
O1 Al1 Nd01 43.68(4) . . ?
C2 Al1 Nd01 133.32(7) . . ?
C3 Al1 Nd01 111.90(7) . . ?
C1 Al1 Nd01 54.33(5) . . ?
Al2 C4 Nd01 85.84(7) . . ?
Al2 C5 Nd01 83.24(7) . . ?
C50 C52 C51 119.3(3) 2_676 . ?
C50 C52 C53 118.4(3) 2_676 . ?
C51 C52 C53 122.3(3) . . ?
C50 C51 C52 120.9(2) . . ?
C51 C50 C52 119.8(2) . 2_676 ?
Al3 C8 Nd01 88.10(7) . . ?
C21 C20 C25 120.90(19) . . ?
C22 C21 C20 120.19(18) . . ?
C23 C22 C21 119.59(18) . . ?
C12 C11 Al3 113.65(13) . . ?
C12 C11 Nd01 86.22(10) . . ?
Al3 C11 Nd01 82.50(6) . . ?
C22 C23 C24 120.13(19) . . ?
N1 C12 C13 120.39(17) . . ?
N1 C12 C11 115.04(15) . . ?
C13 C12 C11 124.54(17) . . ?
C25 C24 C23 121.01(18) . . ?
C14 C13 C12 119.32(17) . . ?
C27 C26 C19 118.04(17) . . ?
C27 C26 C18 122.82(16) . . ?
C19 C26 C18 119.11(16) . . ?
C13 C14 C15 119.85(17) . . ?
C26 C27 C28 120.81(19) . . ?
C16 C15 C14 118.88(18) . . ?
C29 C28 C27 120.45(19) . . ?
N1 C16 C15 121.25(16) . . ?
N1 C16 C17 117.31(15) . . ?
C15 C16 C17 121.43(16) . . ?
C30 C29 C28 119.23(18) . . ?
C16 C17 C18 116.31(15) . . ?
C29 C30 C19 120.43(18) . . ?
O1 C18 C25 108.63(14) . . ?
O1 C18 C26 109.22(13) . . ?
C25 C18 C26 112.31(14) . . ?
O1 C18 C17 108.41(13) . . ?
C25 C18 C17 111.38(14) . . ?
C26 C18 C17 106.80(14) . . ?
C30 C19 C26 121.02(18) . . ?
C24 C25 C20 118.12(17) . . ?
C24 C25 C18 121.22(16) . . ?
C20 C25 C18 120.65(16) . . ?
C10 Al3 C9 118.81(10) . . ?
C10 Al3 C8 106.26(10) . . ?
C9 Al3 C8 106.51(10) . . ?
C10 Al3 C11 106.46(9) . . ?
C9 Al3 C11 107.00(9) . . ?
C8 Al3 C11 111.89(8) . . ?
C10 Al3 Nd01 117.63(7) . . ?
C9 Al3 Nd01 123.45(7) . . ?
C8 Al3 Nd01 53.18(6) . . ?
C11 Al3 Nd01 58.78(5) . . ?
C7 Al2 C6 117.79(10) . . ?
C7 Al2 C5 106.80(9) . . ?
C6 Al2 C5 108.53(10) . . ?
C7 Al2 C4 106.54(10) . . ?
C6 Al2 C4 105.70(10) . . ?
C5 Al2 C4 111.52(8) . . ?
C7 Al2 Nd01 122.30(7) . . ?
C6 Al2 Nd01 119.80(8) . . ?
C5 Al2 Nd01 57.26(6) . . ?
C4 Al2 Nd01 54.29(6) . . ?
O1 Nd01 N1 76.57(5) . . ?
O1 Nd01 C4 87.39(6) . . ?
N1 Nd01 C4 82.70(6) . . ?
O1 Nd01 C8 109.81(5) . . ?
N1 Nd01 C8 103.87(6) . . ?
C4 Nd01 C8 162.51(7) . . ?
O1 Nd01 C1 70.72(5) . . ?
N1 Nd01 C1 147.21(6) . . ?
C4 Nd01 C1 93.48(6) . . ?
C8 Nd01 C1 89.45(6) . . ?
O1 Nd01 C5 149.69(5) . . ?
N1 Nd01 C5 127.65(6) . . ?
C4 Nd01 C5 79.35(6) . . ?
C8 Nd01 C5 83.92(6) . . ?
C1 Nd01 C5 82.92(6) . . ?
O1 Nd01 C11 128.40(5) . . ?
N1 Nd01 C11 52.80(5) . . ?
C4 Nd01 C11 94.64(6) . . ?
C8 Nd01 C11 77.40(6) . . ?
C1 Nd01 C11 159.52(6) . . ?
C5 Nd01 C11 80.16(6) . . ?
O1 Nd01 Al2 121.73(3) . . ?
N1 Nd01 Al2 109.18(4) . . ?
C4 Nd01 Al2 39.87(5) . . ?
C8 Nd01 Al2 123.33(5) . . ?
C1 Nd01 Al2 86.72(4) . . ?
C5 Nd01 Al2 39.50(4) . . ?
C11 Nd01 Al2 87.53(4) . . ?
O1 Nd01 Al3 126.64(3) . . ?
N1 Nd01 Al3 75.49(4) . . ?
C4 Nd01 Al3 132.00(5) . . ?
C8 Nd01 Al3 38.72(5) . . ?
C1 Nd01 Al3 126.90(5) . . ?
C5 Nd01 Al3 81.15(5) . . ?
C11 Nd01 Al3 38.72(4) . . ?
Al2 Nd01 Al3 110.118(15) . . ?
O1 Nd01 Al1 33.02(3) . . ?
N1 Nd01 Al1 108.88(4) . . ?
C4 Nd01 Al1 85.00(5) . . ?
C8 Nd01 Al1 107.53(5) . . ?
C1 Nd01 Al1 38.40(5) . . ?
C5 Nd01 Al1 117.88(4) . . ?
C11 Nd01 Al1 161.40(4) . . ?
Al2 Nd01 Al1 103.549(15) . . ?
Al3 Nd01 Al1 142.433(14) . . ?

_refine_diff_density_max         1.535
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.083


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3-Lu_ZM119
_database_code_depnum_ccdc_archive 'CCDC 1977635'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-01-27 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         ?
_chemical_formula_sum            'C29 H43 Al3 Lu N O'
_chemical_formula_weight         677.55

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

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

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

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

_cell_length_a                   10.6476(4)
_cell_length_b                   13.3042(6)
_cell_length_c                   22.2103(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3146.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9043
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      32.03

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.242
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker AXS TXS Ultra Rotating Anode'
_diffrn_measurement_device_type  'Bruker AXS APEXII Pt135 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58680
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         32.044
_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 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             10781
_reflns_number_gt                10653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.946

_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.
;

_vrf_PLAT987_3-Lu_ZM119          
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     
RESPONSE: Flack parameter 0.0148(12). the enantiomer seems to 
          be the right one.
;

_computing_data_collection       'Bruker AXS Inc. APEX2 v2008.1-0'
_computing_cell_refinement       'Bruker AXS Inc. SAINT V6.45A'
_computing_data_reduction        'Bruker AXS Inc. SAINT V6.45A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+0.3128P] 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_abs_structure_details 
;
 Flack x determined using 4629 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0148(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10781
_refine_ls_number_parameters     349
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0123
_refine_ls_R_factor_gt           0.0121
_refine_ls_wR_factor_ref         0.0322
_refine_ls_wR_factor_gt          0.0321
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_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
Lu1 Lu 0.89055(2) 0.02069(2) 0.12000(2) 0.01336(2) Uani 1 1 d . . . . .
Al1 Al 0.72432(6) -0.15114(4) 0.06862(3) 0.01693(10) Uani 1 1 d . . . . .
O1 O 0.70404(11) -0.04789(9) 0.12362(6) 0.0145(2) Uani 1 1 d . . . . .
N1 N 0.77031(14) 0.15393(11) 0.14864(7) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.9201(2) -0.1471(2) 0.06633(13) 0.0320(5) Uani 1 1 d . . . . .
H1A H 0.957(3) -0.174(3) 0.0948(16) 0.048 Uiso 1 1 d . U . . .
H1B H 0.975(3) -0.098(3) 0.0553(16) 0.048 Uiso 1 1 d . U . . .
H1C H 0.918(3) -0.195(3) 0.0306(15) 0.048 Uiso 1 1 d . U . . .
Al2 Al 1.04151(6) 0.17882(5) 0.06009(3) 0.02021(11) Uani 1 1 d . . . . .
C2 C 0.6663(2) -0.11062(16) -0.01199(8) 0.0236(4) Uani 1 1 d . . . . .
H2A H 0.6781 -0.1665 -0.0402 0.035 Uiso 1 1 calc R U . . .
H2B H 0.5771 -0.0928 -0.0102 0.035 Uiso 1 1 calc R U . . .
H2C H 0.7149 -0.0524 -0.0257 0.035 Uiso 1 1 calc R U . . .
Al3 Al 1.05302(5) 0.10280(4) 0.22171(3) 0.01632(10) Uani 1 1 d . . . . .
C3 C 0.6793(3) -0.28419(16) 0.10019(11) 0.0314(4) Uani 1 1 d . . . . .
H3A H 0.6923 -0.3350 0.0688 0.047 Uiso 1 1 calc R U . . .
H3B H 0.7323 -0.2999 0.1350 0.047 Uiso 1 1 calc R U . . .
H3C H 0.5909 -0.2842 0.1125 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8946(4) 0.1035(3) 0.01858(11) 0.0510(8) Uani 1 1 d D . . . .
H4A H 0.913(4) 0.140(2) -0.0175(13) 0.077 Uiso 1 1 d D U . . .
H4B H 0.815(2) 0.103(3) 0.0336(16) 0.077 Uiso 1 1 d D U . . .
H4C H 0.919(4) 0.0306(18) 0.0060(17) 0.077 Uiso 1 1 d D U . . .
C7 C 1.01571(19) -0.04906(15) 0.20197(9) 0.0208(3) Uani 1 1 d . . . . .
H7A H 1.051(3) -0.062(2) 0.2402(13) 0.031 Uiso 1 1 d . U . . .
H7B H 1.065(3) -0.079(2) 0.1694(13) 0.031 Uiso 1 1 d . U . . .
H7C H 0.942(3) -0.082(2) 0.2049(13) 0.031 Uiso 1 1 d . U . . .
C8 C 0.9634(2) 0.13632(17) 0.29633(9) 0.0262(4) Uani 1 1 d D . . . .
H8A H 0.8727 0.1312 0.2895 0.039 Uiso 1 1 calc DR U . . .
H8B H 0.9882 0.0894 0.3282 0.039 Uiso 1 1 calc DR U . . .
H8C H 0.9845 0.2051 0.3085 0.039 Uiso 1 1 calc DR U . . .
C9 C 1.23821(18) 0.10709(17) 0.22269(10) 0.0249(4) Uani 1 1 d . . . . .
H9A H 1.2705 0.0889 0.1828 0.037 Uiso 1 1 calc R U . . .
H9B H 1.2662 0.1751 0.2330 0.037 Uiso 1 1 calc R U . . .
H9C H 1.2699 0.0594 0.2527 0.037 Uiso 1 1 calc R U . . .
C10 C 0.98761(16) 0.18646(14) 0.15008(8) 0.0169(3) Uani 1 1 d . . . . .
H10 H 1.047(3) 0.241(2) 0.1581(11) 0.020 Uiso 1 1 d . U . . .
C11 C 0.85974(16) 0.22648(13) 0.15331(8) 0.0151(3) Uani 1 1 d . . . . .
C12 C 0.82257(19) 0.32795(13) 0.15686(8) 0.0197(3) Uani 1 1 d . . . . .
H12A H 0.8835 0.3799 0.1595 0.024 Uiso 1 1 calc R U . . .
C13 C 0.69579(19) 0.35067(14) 0.15638(9) 0.0214(3) Uani 1 1 d . . . . .
H13A H 0.6695 0.4188 0.1589 0.026 Uiso 1 1 calc R U . . .
C14 C 0.60621(19) 0.27464(13) 0.15220(8) 0.0188(3) Uani 1 1 d . . . . .
H14A H 0.5192 0.2903 0.1525 0.023 Uiso 1 1 calc R U . . .
C15 C 0.64634(15) 0.17576(13) 0.14765(7) 0.0140(3) Uani 1 1 d . . . . .
C16 C 0.55643(15) 0.09091(13) 0.13716(8) 0.0156(3) Uani 1 1 d . . . . .
H16A H 0.5395 0.0873 0.0934 0.019 Uiso 1 1 calc R U . . .
H16B H 0.4762 0.1083 0.1572 0.019 Uiso 1 1 calc R U . . .
C17 C 0.59521(15) -0.01506(13) 0.15850(7) 0.0137(3) Uani 1 1 d . . . . .
C18 C 0.63071(14) -0.01782(13) 0.22535(7) 0.0138(3) Uani 1 1 d . . . . .
C19 C 0.70183(16) -0.09814(14) 0.24715(8) 0.0171(3) Uani 1 1 d . . . . .
H19A H 0.7328 -0.1473 0.2199 0.021 Uiso 1 1 calc R U . . .
C20 C 0.72783(19) -0.10707(16) 0.30834(9) 0.0215(3) Uani 1 1 d . . . . .
H20A H 0.7768 -0.1619 0.3225 0.026 Uiso 1 1 calc R U . . .
C21 C 0.68224(19) -0.03590(15) 0.34892(8) 0.0224(4) Uani 1 1 d . . . . .
H21A H 0.7008 -0.0414 0.3906 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6095(2) 0.04282(13) 0.32774(8) 0.0218(3) Uani 1 1 d . . . . .
H22A H 0.5771 0.0911 0.3552 0.026 Uiso 1 1 calc R U . . .
C23 C 0.58350(17) 0.05188(14) 0.26645(8) 0.0179(3) Uani 1 1 d . . . . .
H23A H 0.5331 0.1061 0.2525 0.021 Uiso 1 1 calc R U . . .
C24 C 0.48373(16) -0.08555(13) 0.14657(8) 0.0154(3) Uani 1 1 d . . . . .
C25 C 0.43343(18) -0.09309(15) 0.08847(8) 0.0190(3) Uani 1 1 d . . . . .
H25A H 0.4697 -0.0554 0.0566 0.023 Uiso 1 1 calc R U . . .
C26 C 0.33109(19) -0.15500(15) 0.07696(9) 0.0222(4) Uani 1 1 d . . . . .
H26A H 0.2995 -0.1604 0.0371 0.027 Uiso 1 1 calc R U . . .
C27 C 0.27476(17) -0.20880(14) 0.12274(10) 0.0219(3) Uani 1 1 d . . . . .
H27A H 0.2046 -0.2507 0.1146 0.026 Uiso 1 1 calc R U . . .
C28 C 0.32223(19) -0.20080(14) 0.18107(9) 0.0206(3) Uani 1 1 d . . . . .
H28A H 0.2836 -0.2368 0.2130 0.025 Uiso 1 1 calc R U . . .
C29 C 0.42597(17) -0.14027(14) 0.19256(8) 0.0180(3) Uani 1 1 d . . . . .
H29A H 0.4581 -0.1360 0.2324 0.022 Uiso 1 1 calc R U . . .
C5 C 1.2065(6) 0.1167(5) 0.0498(2) 0.0379(6) Uani 0.520(5) 1 d D . P A 1
H5A H 1.2059 0.0493 0.0677 0.057 Uiso 0.520(5) 1 calc DR U P A 1
H5B H 1.2260 0.1116 0.0068 0.057 Uiso 0.520(5) 1 calc DR U P A 1
H5C H 1.2703 0.1579 0.0698 0.057 Uiso 0.520(5) 1 calc DR U P A 1
C6 C 1.0245(7) 0.3181(5) 0.0261(3) 0.0379(6) Uani 0.520(5) 1 d . . P A 1
H6A H 0.9392 0.3430 0.0334 0.057 Uiso 0.520(5) 1 calc R U P A 1
H6B H 1.0851 0.3628 0.0457 0.057 Uiso 0.520(5) 1 calc R U P A 1
H6C H 1.0408 0.3165 -0.0173 0.057 Uiso 0.520(5) 1 calc R U P A 1
C5A C 1.1722(6) 0.0717(5) 0.0568(2) 0.0379(6) Uani 0.480(5) 1 d . . P A 2
H5A1 H 1.1837 0.0499 0.0150 0.057 Uiso 0.480(5) 1 calc R U P A 2
H5A2 H 1.1455 0.0144 0.0814 0.057 Uiso 0.480(5) 1 calc R U P A 2
H5A3 H 1.2517 0.0982 0.0724 0.057 Uiso 0.480(5) 1 calc R U P A 2
C6A C 1.0720(7) 0.3041(5) 0.0236(3) 0.0379(6) Uani 0.480(5) 1 d . . P A 2
H6A1 H 1.1133 0.3489 0.0525 0.057 Uiso 0.480(5) 1 calc R U P A 2
H6A2 H 0.9922 0.3339 0.0108 0.057 Uiso 0.480(5) 1 calc R U P A 2
H6A3 H 1.1265 0.2948 -0.0115 0.057 Uiso 0.480(5) 1 calc R U P A 2


_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
Lu1 O1 2.1870(11) . ?
Lu1 N1 2.2774(15) . ?
Lu1 C7 2.4397(19) . ?
Lu1 C4 2.508(2) . ?
Lu1 C10 2.5255(18) . ?
Lu1 C1 2.550(2) . ?
Lu1 C11 2.8549(17) . ?
Lu1 Al2 2.9630(6) . ?
Lu1 Al3 3.0479(6) . ?
Lu1 Al1 3.1082(6) . ?
Lu1 H1B 2.32(4) . ?
Lu1 H4B 2.35(4) . ?
Lu1 H7B 2.53(3) . ?
Lu1 H7C 2.39(3) . ?
Al1 O1 1.8509(13) . ?
Al1 C3 1.963(2) . ?
Al1 C2 1.969(2) . ?
Al1 C1 2.086(2) . ?
O1 C17 1.4607(19) . ?
N1 C15 1.352(2) . ?
N1 C11 1.360(2) . ?
C1 H1A 0.83(4) . ?
C1 H1B 0.91(4) . ?
C1 H1C 1.02(3) . ?
Al2 C6A 1.882(7) . ?
Al2 C5 1.955(5) . ?
Al2 C5A 1.993(6) . ?
Al2 C6 2.009(6) . ?
Al2 C4 2.074(3) . ?
Al2 C10 2.0819(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Al3 C8 1.964(2) . ?
Al3 C9 1.973(2) . ?
Al3 C10 2.0628(19) . ?
Al3 C7 2.105(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.95(2) . ?
C4 H4B 0.91(2) . ?
C4 H4C 1.04(2) . ?
C7 H7A 0.94(3) . ?
C7 H7B 0.98(3) . ?
C7 H7C 0.90(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.464(2) . ?
C10 H10 0.98(3) . ?
C11 C12 1.409(2) . ?
C12 C13 1.383(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.498(2) . ?
C16 C17 1.544(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.533(2) . ?
C17 C24 1.536(2) . ?
C18 C23 1.395(2) . ?
C18 C19 1.396(2) . ?
C19 C20 1.392(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.394(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(2) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.397(2) . ?
C24 C25 1.401(2) . ?
C25 C26 1.390(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 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
O1 Lu1 N1 78.69(5) . . ?
O1 Lu1 C7 108.05(6) . . ?
N1 Lu1 C7 113.25(6) . . ?
O1 Lu1 C4 103.42(8) . . ?
N1 Lu1 C4 85.34(11) . . ?
C7 Lu1 C4 145.89(10) . . ?
O1 Lu1 C10 136.56(5) . . ?
N1 Lu1 C10 58.43(6) . . ?
C7 Lu1 C10 84.90(6) . . ?
C4 Lu1 C10 81.20(8) . . ?
O1 Lu1 C1 76.35(6) . . ?
N1 Lu1 C1 151.80(6) . . ?
C7 Lu1 C1 87.05(8) . . ?
C4 Lu1 C1 87.86(11) . . ?
C10 Lu1 C1 146.89(7) . . ?
O1 Lu1 C11 106.63(5) . . ?
N1 Lu1 C11 27.94(5) . . ?
C7 Lu1 C11 103.54(6) . . ?
C4 Lu1 C11 79.25(9) . . ?
C10 Lu1 C11 30.80(5) . . ?
C1 Lu1 C11 167.11(8) . . ?
O1 Lu1 Al2 143.64(4) . . ?
N1 Lu1 Al2 82.98(4) . . ?
C7 Lu1 Al2 107.99(5) . . ?
C4 Lu1 Al2 43.56(6) . . ?
C10 Lu1 Al2 43.68(4) . . ?
C1 Lu1 Al2 110.17(6) . . ?
C11 Lu1 Al2 59.86(4) . . ?
O1 Lu1 Al3 129.62(4) . . ?
N1 Lu1 Al3 80.39(4) . . ?
C7 Lu1 Al3 43.37(5) . . ?
C4 Lu1 Al3 119.90(6) . . ?
C10 Lu1 Al3 42.16(4) . . ?
C1 Lu1 Al3 126.17(6) . . ?
C11 Lu1 Al3 61.93(4) . . ?
Al2 Lu1 Al3 76.730(16) . . ?
O1 Lu1 Al1 35.86(3) . . ?
N1 Lu1 Al1 110.79(4) . . ?
C7 Lu1 Al1 107.78(5) . . ?
C4 Lu1 Al1 90.18(6) . . ?
C10 Lu1 Al1 166.51(4) . . ?
C1 Lu1 Al1 41.82(5) . . ?
C11 Lu1 Al1 137.31(4) . . ?
Al2 Lu1 Al1 131.779(17) . . ?
Al3 Lu1 Al1 149.197(16) . . ?
O1 Lu1 H1B 95.2(9) . . ?
N1 Lu1 H1B 157.2(9) . . ?
C7 Lu1 H1B 89.5(9) . . ?
C4 Lu1 H1B 74.7(9) . . ?
C10 Lu1 H1B 126.9(9) . . ?
C1 Lu1 H1B 20.8(9) . . ?
C11 Lu1 H1B 149.2(9) . . ?
Al2 Lu1 H1B 89.7(9) . . ?
Al3 Lu1 H1B 118.9(9) . . ?
Al1 Lu1 H1B 59.4(9) . . ?
O1 Lu1 H4B 85.2(7) . . ?
N1 Lu1 H4B 70.9(8) . . ?
C7 Lu1 H4B 166.6(6) . . ?
C4 Lu1 H4B 21.3(5) . . ?
C10 Lu1 H4B 87.0(10) . . ?
C1 Lu1 H4B 94.0(9) . . ?
C11 Lu1 H4B 74.0(10) . . ?
Al2 Lu1 H4B 59.1(8) . . ?
Al3 Lu1 H4B 129.1(10) . . ?
Al1 Lu1 H4B 81.4(10) . . ?
H1B Lu1 H4B 86.9(12) . . ?
O1 Lu1 H7B 115.4(7) . . ?
N1 Lu1 H7B 134.4(7) . . ?
C7 Lu1 H7B 22.6(7) . . ?
C4 Lu1 H7B 127.4(7) . . ?
C10 Lu1 H7B 92.6(7) . . ?
C1 Lu1 H7B 69.6(7) . . ?
C11 Lu1 H7B 118.5(7) . . ?
Al2 Lu1 H7B 99.9(7) . . ?
Al3 Lu1 H7B 56.8(7) . . ?
Al1 Lu1 H7B 100.9(7) . . ?
H1B Lu1 H7B 68.0(11) . . ?
H4B Lu1 H7B 148.1(8) . . ?
O1 Lu1 H7C 86.6(7) . . ?
N1 Lu1 H7C 110.6(7) . . ?
C7 Lu1 H7C 21.5(7) . . ?
C4 Lu1 H7C 162.8(7) . . ?
C10 Lu1 H7C 101.3(7) . . ?
C1 Lu1 H7C 80.9(7) . . ?
C11 Lu1 H7C 111.6(7) . . ?
Al2 Lu1 H7C 129.5(7) . . ?
Al3 Lu1 H7C 59.3(7) . . ?
Al1 Lu1 H7C 90.0(7) . . ?
H1B Lu1 H7C 90.7(11) . . ?
H4B Lu1 H7C 171.1(11) . . ?
H7B Lu1 H7C 36.0(9) . . ?
O1 Al1 C3 113.89(8) . . ?
O1 Al1 C2 111.12(8) . . ?
C3 Al1 C2 119.67(10) . . ?
O1 Al1 C1 96.53(8) . . ?
C3 Al1 C1 106.01(12) . . ?
C2 Al1 C1 106.51(11) . . ?
O1 Al1 Lu1 43.80(4) . . ?
C3 Al1 Lu1 132.15(8) . . ?
C2 Al1 Lu1 108.12(7) . . ?
C1 Al1 Lu1 54.62(7) . . ?
C17 O1 Al1 131.64(10) . . ?
C17 O1 Lu1 127.96(10) . . ?
Al1 O1 Lu1 100.33(5) . . ?
C15 N1 C11 122.18(15) . . ?
C15 N1 Lu1 135.37(12) . . ?
C11 N1 Lu1 100.37(11) . . ?
Al1 C1 Lu1 83.56(8) . . ?
Al1 C1 H1A 116(3) . . ?
Lu1 C1 H1A 94(2) . . ?
Al1 C1 H1B 132(2) . . ?
Lu1 C1 H1B 65(2) . . ?
H1A C1 H1B 102(3) . . ?
Al1 C1 H1C 89.1(19) . . ?
Lu1 C1 H1C 155.6(19) . . ?
H1A C1 H1C 110(3) . . ?
H1B C1 H1C 104(3) . . ?
C6A Al2 C5A 119.8(3) . . ?
C5 Al2 C6 115.3(2) . . ?
C6A Al2 C4 111.5(2) . . ?
C5 Al2 C4 114.9(2) . . ?
C5A Al2 C4 99.5(2) . . ?
C6 Al2 C4 102.2(2) . . ?
C6A Al2 C10 114.7(2) . . ?
C5 Al2 C10 112.36(17) . . ?
C5A Al2 C10 105.22(17) . . ?
C6 Al2 C10 106.89(18) . . ?
C4 Al2 C10 104.04(9) . . ?
C6A Al2 Lu1 156.3(2) . . ?
C5 Al2 Lu1 103.86(18) . . ?
C5A Al2 Lu1 83.54(19) . . ?
C6 Al2 Lu1 140.8(2) . . ?
C4 Al2 Lu1 56.46(7) . . ?
C10 Al2 Lu1 56.91(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 . . ?
C8 Al3 C9 118.03(10) . . ?
C8 Al3 C10 111.36(9) . . ?
C9 Al3 C10 109.29(9) . . ?
C8 Al3 C7 107.58(9) . . ?
C9 Al3 C7 102.63(9) . . ?
C10 Al3 C7 107.07(8) . . ?
C8 Al3 Lu1 115.53(7) . . ?
C9 Al3 Lu1 125.86(7) . . ?
C10 Al3 Lu1 55.26(5) . . ?
C7 Al3 Lu1 52.74(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 . . ?
Al2 C4 Lu1 79.98(9) . . ?
Al2 C4 H4A 89(2) . . ?
Lu1 C4 H4A 168(2) . . ?
Al2 C4 H4B 123(3) . . ?
Lu1 C4 H4B 70(2) . . ?
H4A C4 H4B 120(3) . . ?
Al2 C4 H4C 113(2) . . ?
Lu1 C4 H4C 81(2) . . ?
H4A C4 H4C 101(2) . . ?
H4B C4 H4C 109(3) . . ?
Al3 C7 Lu1 83.88(7) . . ?
Al3 C7 H7A 84.9(18) . . ?
Lu1 C7 H7A 163.2(18) . . ?
Al3 C7 H7B 116.8(17) . . ?
Lu1 C7 H7B 84.0(17) . . ?
H7A C7 H7B 112(2) . . ?
Al3 C7 H7C 127.7(19) . . ?
Lu1 C7 H7C 76.1(18) . . ?
H7A C7 H7C 101(2) . . ?
H7B C7 H7C 109(2) . . ?
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 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 Al3 118.20(12) . . ?
C11 C10 Al2 108.74(12) . . ?
Al3 C10 Al2 128.39(9) . . ?
C11 C10 Lu1 87.13(10) . . ?
Al3 C10 Lu1 82.59(6) . . ?
Al2 C10 Lu1 79.41(6) . . ?
C11 C10 H10 109.0(16) . . ?
Al3 C10 H10 92.2(15) . . ?
Al2 C10 H10 91.9(15) . . ?
Lu1 C10 H10 163.5(16) . . ?
N1 C11 C12 119.18(16) . . ?
N1 C11 C10 112.92(15) . . ?
C12 C11 C10 127.77(16) . . ?
N1 C11 Lu1 51.69(8) . . ?
C12 C11 Lu1 164.93(13) . . ?
C10 C11 Lu1 62.07(9) . . ?
C13 C12 C11 118.88(17) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 120.66(17) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 118.86(17) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
N1 C15 C14 120.22(16) . . ?
N1 C15 C16 117.69(14) . . ?
C14 C15 C16 121.95(15) . . ?
C15 C16 C17 118.00(14) . . ?
C15 C16 H16A 107.8 . . ?
C17 C16 H16A 107.8 . . ?
C15 C16 H16B 107.8 . . ?
C17 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
O1 C17 C18 108.12(13) . . ?
O1 C17 C24 109.82(13) . . ?
C18 C17 C24 110.07(13) . . ?
O1 C17 C16 108.81(13) . . ?
C18 C17 C16 112.66(14) . . ?
C24 C17 C16 107.34(13) . . ?
C23 C18 C19 118.51(15) . . ?
C23 C18 C17 121.95(15) . . ?
C19 C18 C17 119.21(15) . . ?
C20 C19 C18 120.77(17) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 120.26(18) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 119.25(16) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 120.54(16) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 120.64(17) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C29 C24 C25 117.90(16) . . ?
C29 C24 C17 122.17(15) . . ?
C25 C24 C17 119.87(15) . . ?
C26 C25 C24 120.78(17) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 120.83(18) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 119.15(17) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 120.17(17) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C24 121.15(17) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
Al2 C5 H5A 109.5 . . ?
Al2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Al2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
Al2 C5A H5A1 109.5 . . ?
Al2 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
Al2 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
Al2 C6A H6A1 109.5 . . ?
Al2 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
Al2 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.059


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2-Y-A_mo_dd111_0m
_database_code_depnum_ccdc_archive 'CCDC 1971555'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-27 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         ?
_chemical_formula_sum            'C33.50 H51 Al3 N O Y'
_chemical_formula_weight         653.60

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'
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'
N N 0.0061 0.0033 '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                   17.8953(13)
_cell_length_b                   10.0184(8)
_cell_length_c                   20.9266(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.621(3)
_cell_angle_gamma                90
_cell_volume                     3533.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    169
_cell_measurement_theta_min      1.998
_cell_measurement_theta_max      22.415

_exptl_crystal_description       plate-like
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.749
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56238
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_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             7791
_reflns_number_gt                6635
_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       '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          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+5.3392P] 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         7791
_refine_ls_number_parameters     443
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.121
_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 0.26169(2) 0.21442(3) 0.42080(2) 0.01488(8) Uani 1 1 d . U . . .
C1 C 0.41001(17) 0.2603(3) 0.44159(14) 0.0189(6) Uani 1 1 d . U . . .
O1 O 0.32168(10) 0.21330(18) 0.53513(8) 0.0122(4) Uani 1 1 d . U . . .
Al1 Al 0.42300(4) 0.26862(9) 0.54282(4) 0.01556(17) Uani 1 1 d . U . . .
N1 N 0.15026(12) 0.1925(2) 0.45837(10) 0.0132(4) Uani 1 1 d . U . . .
Al2 Al 0.23335(5) 0.45922(10) 0.32186(4) 0.0230(2) Uani 1 1 d . U . . .
C2 C 0.4424(2) 0.4566(3) 0.56904(19) 0.0364(8) Uani 1 1 d . U . . .
H2A H 0.4768 0.4962 0.5462 0.055 Uiso 1 1 calc R U . . .
H2B H 0.4683 0.4630 0.6183 0.055 Uiso 1 1 calc R U . . .
H2C H 0.3918 0.5048 0.5557 0.055 Uiso 1 1 calc R U . . .
C3 C 0.50725(17) 0.1403(4) 0.58719(16) 0.0329(8) Uani 1 1 d . U . . .
H3A H 0.4945 0.0537 0.5644 0.049 Uiso 1 1 calc R U . . .
H3B H 0.5116 0.1306 0.6349 0.049 Uiso 1 1 calc R U . . .
H3C H 0.5578 0.1726 0.5844 0.049 Uiso 1 1 calc R U . . .
H14 H -0.0430(19) 0.139(3) 0.4840(16) 0.024(8) Uiso 1 1 d . . . . .
Al3 Al 0.15951(6) -0.03795(10) 0.33894(5) 0.0258(2) Uani 1 1 d . U . . .
C4 C 0.23422(19) 0.4609(3) 0.42033(14) 0.0211(6) Uani 1 1 d . U . . .
H15 H 0.067(2) 0.203(3) 0.5730(18) 0.031(9) Uiso 1 1 d . . . . .
C5 C 0.25538(19) 0.2687(4) 0.29384(15) 0.0241(6) Uani 1 1 d . U . . .
C7 C 0.12425(19) 0.5016(4) 0.26142(16) 0.0350(8) Uani 1 1 d . U . . .
H7A H 0.1144 0.5974 0.2637 0.052 Uiso 1 1 calc R U . . .
H7B H 0.0859 0.4512 0.2760 0.052 Uiso 1 1 calc R U . . .
H7C H 0.1185 0.4771 0.2147 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3193(2) 0.5802(3) 0.31993(17) 0.0329(7) Uani 1 1 d . U . . .
H6A H 0.3270 0.5731 0.2759 0.049 Uiso 1 1 calc R U . . .
H6B H 0.3685 0.5553 0.3560 0.049 Uiso 1 1 calc R U . . .
H6C H 0.3052 0.6722 0.3269 0.049 Uiso 1 1 calc R U . . .
H11A H 0.062(2) 0.124(4) 0.3065(19) 0.040 Uiso 1 1 d . U . . .
H11B H 0.1246(19) 0.228(4) 0.3277(16) 0.026(9) Uiso 1 1 d . . . . .
C8 C 0.2775(2) -0.0292(4) 0.39960(18) 0.0315(7) Uani 1 1 d . U . . .
C11 C 0.10409(17) 0.1429(3) 0.34037(14) 0.0229(6) Uani 1 1 d . U . . .
C12 C 0.08682(15) 0.1577(3) 0.40395(13) 0.0163(5) Uani 1 1 d . U . . .
C13 C 0.01325(15) 0.1342(3) 0.41136(14) 0.0199(6) Uani 1 1 d . U . . .
H13 H -0.0308 0.1076 0.3734 0.024 Uiso 1 1 calc R U . . .
C14 C 0.00511(15) 0.1499(3) 0.47387(15) 0.0194(6) Uani 1 1 d . U . . .
C15 C 0.07003(15) 0.1873(3) 0.52907(14) 0.0156(5) Uani 1 1 d . U . . .
H1A H 0.3874(19) 0.332(3) 0.4082(16) 0.023 Uiso 1 1 d . U . . .
H1B H 0.4075(18) 0.176(3) 0.4177(16) 0.023 Uiso 1 1 d . U . . .
H1C H 0.466(2) 0.285(3) 0.4550(16) 0.023 Uiso 1 1 d . U . . .
C20 C 0.22536(16) -0.0165(3) 0.62232(14) 0.0207(6) Uani 1 1 d . U . . .
H20 H 0.1921 0.0430 0.6359 0.025 Uiso 1 1 calc R U . . .
C19 C 0.28123(15) 0.0348(3) 0.59533(13) 0.0153(5) Uani 1 1 d . U . . .
C18 C 0.29156(14) 0.1854(3) 0.59055(12) 0.0114(5) Uani 1 1 d . U . . .
C17 C 0.21270(14) 0.2619(3) 0.57624(12) 0.0131(5) Uani 1 1 d . U . . .
H17A H 0.1992 0.2626 0.6184 0.016 Uiso 1 1 calc R U . . .
H17B H 0.2215 0.3557 0.5656 0.016 Uiso 1 1 calc R U . . .
C16 C 0.14216(14) 0.2094(3) 0.51985(13) 0.0130(5) Uani 1 1 d . U . . .
H4B H 0.2821(18) 0.454(3) 0.4614(16) 0.019 Uiso 1 1 d . U . . .
H4A H 0.1964(19) 0.436(3) 0.4334(15) 0.019 Uiso 1 1 d . U . . .
H4C H 0.2256(18) 0.548(4) 0.4148(15) 0.019 Uiso 1 1 d . U . . .
H5A H 0.2694(18) 0.296(3) 0.2603(17) 0.019 Uiso 1 1 d . U . . .
H5B H 0.2053(19) 0.225(3) 0.2627(16) 0.019 Uiso 1 1 d . U . . .
H5C H 0.279(2) 0.204(3) 0.3069(17) 0.019 Uiso 1 1 d . U . . .
H8A H 0.3131(19) -0.005(3) 0.3823(16) 0.019 Uiso 1 1 d . U . . .
H8B H 0.2970(18) -0.015(3) 0.4457(17) 0.019 Uiso 1 1 d . U . . .
H8C H 0.2766(18) -0.124(3) 0.3956(15) 0.019 Uiso 1 1 d . U . . .
C32 C 0.0617(2) 0.5385(3) 0.55722(16) 0.0288(7) Uani 1 1 d . U . . .
H32 H 0.1043 0.5650 0.5963 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0689(2) 0.5496(3) 0.49361(16) 0.0297(7) Uani 1 1 d . U . . .
H33 H 0.1165 0.5841 0.4894 0.036 Uiso 1 1 calc R U . . .
C34 C -0.0104(4) 0.4831(7) 0.6323(3) 0.0281(15) Uani 0.5 1 d . U P . .
H34A H 0.0355 0.4332 0.6615 0.042 Uiso 0.5 1 calc R U P . .
H34B H -0.0593 0.4382 0.6315 0.042 Uiso 0.5 1 calc R U P . .
H34C H -0.0095 0.5738 0.6500 0.042 Uiso 0.5 1 calc R U P . .
C31 C -0.0071(2) 0.4891(3) 0.56417(17) 0.0285(7) Uani 1 1 d . U . . .
C30 C 0.35192(17) 0.3743(3) 0.67421(14) 0.0216(6) Uani 1 1 d . U . . .
H30 H 0.3165 0.4337 0.6431 0.026 Uiso 1 1 calc R U . . .
C29 C 0.40349(18) 0.4239(3) 0.73514(14) 0.0250(6) Uani 1 1 d . U . . .
H29 H 0.4025 0.5160 0.7456 0.030 Uiso 1 1 calc R U . . .
C28 C 0.45581(17) 0.3395(3) 0.78026(14) 0.0250(6) Uani 1 1 d . U . . .
H28 H 0.4918 0.3733 0.8216 0.030 Uiso 1 1 calc R U . . .
C27 C 0.45582(17) 0.2060(3) 0.76530(14) 0.0266(7) Uani 1 1 d . U . . .
H27 H 0.4918 0.1474 0.7965 0.032 Uiso 1 1 calc R U . . .
C26 C 0.40339(16) 0.1561(3) 0.70466(13) 0.0193(6) Uani 1 1 d . U . . .
H26 H 0.4035 0.0634 0.6952 0.023 Uiso 1 1 calc R U . . .
C25 C 0.35100(15) 0.2401(3) 0.65785(12) 0.0132(5) Uani 1 1 d . U . . .
C24 C 0.32969(17) -0.0548(3) 0.57750(14) 0.0217(6) Uani 1 1 d . U . . .
H24 H 0.3687 -0.0220 0.5600 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3225(2) -0.1912(3) 0.58467(18) 0.0321(7) Uani 1 1 d . U . . .
H23 H 0.3564 -0.2509 0.5721 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2658(2) -0.2406(3) 0.61017(19) 0.0364(8) Uani 1 1 d . U . . .
H22 H 0.2599 -0.3341 0.6143 0.044 Uiso 1 1 calc R U . . .
C21 C 0.21799(19) -0.1523(3) 0.62950(17) 0.0310(7) Uani 1 1 d . U . . .
H21 H 0.1798 -0.1854 0.6479 0.037 Uiso 1 1 calc R U . . .
H31 H -0.013(5) 0.477(9) 0.602(4) 0.037 Uiso 0.5 1 d . U P . .
C10 C 0.1042(10) -0.1683(17) 0.3757(9) 0.035(3) Uani 0.59(4) 1 d . U P A 1
H10A H 0.0468 -0.1594 0.3527 0.053 Uiso 0.59(4) 1 calc R U P A 1
H10B H 0.1168 -0.1525 0.4244 0.053 Uiso 0.59(4) 1 calc R U P A 1
H10C H 0.1210 -0.2584 0.3685 0.053 Uiso 0.59(4) 1 calc R U P A 1
C9 C 0.1720(13) -0.0908(15) 0.2508(6) 0.046(3) Uani 0.59(4) 1 d . U P A 1
H9A H 0.1258 -0.1430 0.2240 0.069 Uiso 0.59(4) 1 calc R U P A 1
H9B H 0.2201 -0.1448 0.2597 0.069 Uiso 0.59(4) 1 calc R U P A 1
H9C H 0.1763 -0.0105 0.2255 0.069 Uiso 0.59(4) 1 calc R U P A 1
C9A C 0.1445(13) -0.075(2) 0.2433(8) 0.029(4) Uani 0.41(4) 1 d . U P A 2
H9D H 0.1701 -0.1598 0.2398 0.043 Uiso 0.41(4) 1 calc R U P A 2
H9E H 0.1683 -0.0029 0.2249 0.043 Uiso 0.41(4) 1 calc R U P A 2
H9F H 0.0876 -0.0805 0.2175 0.043 Uiso 0.41(4) 1 calc R U P A 2
C10A C 0.1177(17) -0.158(2) 0.3962(13) 0.035(4) Uani 0.41(4) 1 d . U P A 2
H10D H 0.0597 -0.1502 0.3813 0.053 Uiso 0.41(4) 1 calc R U P A 2
H10E H 0.1403 -0.1306 0.4438 0.053 Uiso 0.41(4) 1 calc R U P A 2
H10F H 0.1326 -0.2501 0.3913 0.053 Uiso 0.41(4) 1 calc R U P A 2


_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 2.2699(16) . ?
Y1 N1 2.386(2) . ?
Y1 C8 2.513(4) . ?
Y1 C4 2.518(3) . ?
Y1 C1 2.583(3) . ?
Y1 C5 2.677(3) . ?
Y1 C11 2.848(3) . ?
Y1 Al2 3.1390(9) . ?
Y1 Al1 3.1934(8) . ?
Y1 Al3 3.2507(10) . ?
Y1 H11B 2.57(3) . ?
Y1 H4B 2.53(3) . ?
Y1 H4A 2.56(3) . ?
Y1 H5C 2.51(3) . ?
Y1 H8B 2.40(3) . ?
C1 Al1 2.054(3) . ?
C1 H1A 0.99(3) . ?
C1 H1B 0.97(3) . ?
C1 H1C 0.99(3) . ?
O1 C18 1.461(3) . ?
O1 Al1 1.8505(18) . ?
Al1 C2 1.960(3) . ?
Al1 C3 1.961(3) . ?
N1 C16 1.353(3) . ?
N1 C12 1.356(3) . ?
Al2 C6 1.969(3) . ?
Al2 C7 1.983(3) . ?
Al2 C4 2.056(3) . ?
Al2 C5 2.073(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Al3 C10 1.946(14) . ?
Al3 C9A 1.963(15) . ?
Al3 C9 2.003(12) . ?
Al3 C10A 2.008(19) . ?
Al3 C8 2.069(4) . ?
Al3 C11 2.070(3) . ?
C4 H4B 0.99(3) . ?
C4 H4A 0.85(3) . ?
C4 H4C 0.89(3) . ?
C5 H5A 0.86(3) . ?
C5 H5B 1.01(3) . ?
C5 H5C 0.77(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.87(3) . ?
C8 H8B 0.92(3) . ?
C8 H8C 0.96(3) . ?
C11 C12 1.471(4) . ?
C11 H11A 0.86(4) . ?
C11 H11B 1.00(4) . ?
C12 C13 1.396(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.96(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.95(4) . ?
C20 C21 1.380(4) . ?
C20 C19 1.401(4) . ?
C20 H20 0.9500 . ?
C19 C24 1.383(4) . ?
C19 C18 1.528(4) . ?
C18 C17 1.544(3) . ?
C18 C25 1.552(3) . ?
C17 C16 1.504(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C32 C31 1.379(5) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C31 1.392(5) 3_566 ?
C33 H33 0.9500 . ?
C34 C31 1.448(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H31 0.62(9) . ?
C31 C33 1.392(5) 3_566 ?
C31 H31 0.85(9) . ?
C30 C25 1.386(4) . ?
C30 C29 1.391(4) . ?
C30 H30 0.9500 . ?
C29 C28 1.374(4) . ?
C29 H29 0.9500 . ?
C28 C27 1.374(5) . ?
C28 H28 0.9500 . ?
C27 C26 1.393(4) . ?
C27 H27 0.9500 . ?
C26 C25 1.389(4) . ?
C26 H26 0.9500 . ?
C24 C23 1.386(4) . ?
C24 H24 0.9500 . ?
C23 C22 1.386(5) . ?
C23 H23 0.9500 . ?
C22 C21 1.382(5) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 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
O1 Y1 N1 78.70(6) . . ?
O1 Y1 C8 98.03(10) . . ?
N1 Y1 C8 97.19(10) . . ?
O1 Y1 C4 91.81(8) . . ?
N1 Y1 C4 84.71(9) . . ?
C8 Y1 C4 170.16(11) . . ?
O1 Y1 C1 74.20(8) . . ?
N1 Y1 C1 152.37(8) . . ?
C8 Y1 C1 91.84(11) . . ?
C4 Y1 C1 90.82(10) . . ?
O1 Y1 C5 153.45(8) . . ?
N1 Y1 C5 125.75(9) . . ?
C8 Y1 C5 89.53(12) . . ?
C4 Y1 C5 81.59(10) . . ?
C1 Y1 C5 80.18(9) . . ?
O1 Y1 C11 130.21(7) . . ?
N1 Y1 C11 53.16(8) . . ?
C8 Y1 C11 78.42(11) . . ?
C4 Y1 C11 95.24(10) . . ?
C1 Y1 C11 154.43(9) . . ?
C5 Y1 C11 76.19(9) . . ?
O1 Y1 Al2 127.85(5) . . ?
N1 Y1 Al2 108.75(5) . . ?
C8 Y1 Al2 130.16(9) . . ?
C4 Y1 Al2 40.79(7) . . ?
C1 Y1 Al2 84.33(7) . . ?
C5 Y1 Al2 40.80(8) . . ?
C11 Y1 Al2 84.17(7) . . ?
O1 Y1 Al1 34.65(4) . . ?
N1 Y1 Al1 112.53(5) . . ?
C8 Y1 Al1 100.42(8) . . ?
C4 Y1 Al1 87.66(7) . . ?
C1 Y1 Al1 39.92(6) . . ?
C5 Y1 Al1 118.98(7) . . ?
C11 Y1 Al1 164.83(6) . . ?
Al2 Y1 Al1 107.28(2) . . ?
O1 Y1 Al3 122.34(5) . . ?
N1 Y1 Al3 73.60(5) . . ?
C8 Y1 Al3 39.52(8) . . ?
C4 Y1 Al3 133.35(7) . . ?
C1 Y1 Al3 126.28(7) . . ?
C5 Y1 Al3 78.83(8) . . ?
C11 Y1 Al3 38.98(7) . . ?
Al2 Y1 Al3 108.81(3) . . ?
Al1 Y1 Al3 138.69(3) . . ?
O1 Y1 H11B 142.3(7) . . ?
N1 Y1 H11B 64.2(7) . . ?
C8 Y1 H11B 92.9(8) . . ?
C4 Y1 H11B 79.1(8) . . ?
C1 Y1 H11B 141.5(8) . . ?
C5 Y1 H11B 61.7(7) . . ?
C11 Y1 H11B 20.3(8) . . ?
Al2 Y1 H11B 63.8(8) . . ?
Al1 Y1 H11B 166.6(8) . . ?
Al3 Y1 H11B 54.3(8) . . ?
O1 Y1 H4B 71.8(7) . . ?
N1 Y1 H4B 91.1(7) . . ?
C8 Y1 H4B 165.4(7) . . ?
C4 Y1 H4B 22.6(7) . . ?
C1 Y1 H4B 75.6(7) . . ?
C5 Y1 H4B 95.4(7) . . ?
C11 Y1 H4B 116.1(7) . . ?
Al2 Y1 H4B 56.9(7) . . ?
Al1 Y1 H4B 65.2(7) . . ?
Al3 Y1 H4B 155.0(7) . . ?
H11B Y1 H4B 101.5(11) . . ?
O1 Y1 H4A 88.1(7) . . ?
N1 Y1 H4A 65.5(8) . . ?
C8 Y1 H4A 160.3(7) . . ?
C4 Y1 H4A 19.2(7) . . ?
C1 Y1 H4A 107.8(7) . . ?
C5 Y1 H4A 93.3(7) . . ?
C11 Y1 H4A 83.4(7) . . ?
Al2 Y1 H4A 54.1(7) . . ?
Al1 Y1 H4A 95.2(7) . . ?
Al3 Y1 H4A 122.2(7) . . ?
H11B Y1 H4A 71.5(10) . . ?
H4B Y1 H4A 33.2(9) . . ?
O1 Y1 H5C 146.7(8) . . ?
N1 Y1 H5C 134.0(8) . . ?
C8 Y1 H5C 74.6(8) . . ?
C4 Y1 H5C 97.1(8) . . ?
C1 Y1 H5C 73.6(8) . . ?
C5 Y1 H5C 16.7(8) . . ?
C11 Y1 H5C 81.0(8) . . ?
Al2 Y1 H5C 56.6(8) . . ?
Al1 Y1 H5C 113.5(8) . . ?
Al3 Y1 H5C 72.2(8) . . ?
H11B Y1 H5C 71.0(10) . . ?
H4B Y1 H5C 108.0(10) . . ?
H4A Y1 H5C 109.9(11) . . ?
O1 Y1 H8B 76.6(8) . . ?
N1 Y1 H8B 91.6(7) . . ?
C8 Y1 H8B 21.4(8) . . ?
C4 Y1 H8B 168.4(8) . . ?
C1 Y1 H8B 87.3(7) . . ?
C5 Y1 H8B 109.3(8) . . ?
C11 Y1 H8B 91.3(8) . . ?
Al2 Y1 H8B 150.0(8) . . ?
Al1 Y1 H8B 83.5(8) . . ?
Al3 Y1 H8B 55.1(8) . . ?
H11B Y1 H8B 109.2(11) . . ?
H4B Y1 H8B 147.1(11) . . ?
H4A Y1 H8B 154.8(10) . . ?
H5C Y1 H8B 93.4(11) . . ?
Al1 C1 Y1 86.27(9) . . ?
Al1 C1 H1A 125.4(19) . . ?
Y1 C1 H1A 81.8(18) . . ?
Al1 C1 H1B 122.3(19) . . ?
Y1 C1 H1B 83.8(19) . . ?
H1A C1 H1B 109(3) . . ?
Al1 C1 H1C 87.0(18) . . ?
Y1 C1 H1C 172.1(19) . . ?
H1A C1 H1C 99(3) . . ?
H1B C1 H1C 103(3) . . ?
C18 O1 Al1 126.89(14) . . ?
C18 O1 Y1 131.90(14) . . ?
Al1 O1 Y1 101.12(7) . . ?
O1 Al1 C2 112.87(12) . . ?
O1 Al1 C3 114.83(12) . . ?
C2 Al1 C3 117.47(16) . . ?
O1 Al1 C1 97.47(10) . . ?
C2 Al1 C1 106.00(14) . . ?
C3 Al1 C1 105.34(13) . . ?
O1 Al1 Y1 44.22(5) . . ?
C2 Al1 Y1 114.52(12) . . ?
C3 Al1 Y1 127.73(12) . . ?
C1 Al1 Y1 53.81(8) . . ?
C16 N1 C12 120.3(2) . . ?
C16 N1 Y1 132.08(16) . . ?
C12 N1 Y1 107.67(16) . . ?
C6 Al2 C7 117.63(15) . . ?
C6 Al2 C4 105.81(14) . . ?
C7 Al2 C4 108.17(14) . . ?
C6 Al2 C5 109.67(14) . . ?
C7 Al2 C5 104.87(15) . . ?
C4 Al2 C5 110.68(13) . . ?
C6 Al2 Y1 122.68(11) . . ?
C7 Al2 Y1 119.62(11) . . ?
C4 Al2 Y1 53.14(9) . . ?
C5 Al2 Y1 57.54(9) . . ?
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 . . ?
C10 Al3 C9 114.6(7) . . ?
C9A Al3 C10A 123.0(9) . . ?
C10 Al3 C8 109.6(5) . . ?
C9A Al3 C8 113.3(7) . . ?
C9 Al3 C8 99.7(6) . . ?
C10A Al3 C8 99.7(9) . . ?
C10 Al3 C11 105.7(6) . . ?
C9A Al3 C11 106.1(7) . . ?
C9 Al3 C11 116.6(5) . . ?
C10A Al3 C11 103.7(8) . . ?
C8 Al3 C11 110.44(13) . . ?
C10 Al3 Y1 125.7(6) . . ?
C9A Al3 Y1 123.0(5) . . ?
C9 Al3 Y1 118.3(5) . . ?
C10A Al3 Y1 114.0(7) . . ?
C8 Al3 Y1 50.64(10) . . ?
C11 Al3 Y1 59.95(9) . . ?
Al2 C4 Y1 86.06(11) . . ?
Al2 C4 H4B 125.7(17) . . ?
Y1 C4 H4B 79.6(18) . . ?
Al2 C4 H4A 126(2) . . ?
Y1 C4 H4A 84(2) . . ?
H4B C4 H4A 104(3) . . ?
Al2 C4 H4C 86(2) . . ?
Y1 C4 H4C 172(2) . . ?
H4B C4 H4C 104(3) . . ?
H4A C4 H4C 102(3) . . ?
Al2 C5 Y1 81.66(10) . . ?
Al2 C5 H5A 94(2) . . ?
Y1 C5 H5A 160(2) . . ?
Al2 C5 H5B 111.7(18) . . ?
Y1 C5 H5B 106.5(17) . . ?
H5A C5 H5B 93(3) . . ?
Al2 C5 H5C 144(2) . . ?
Y1 C5 H5C 69(2) . . ?
H5A C5 H5C 106(3) . . ?
H5B C5 H5C 97(3) . . ?
Al2 C7 H7A 109.5 . . ?
Al2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Al2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
Al3 C8 Y1 89.83(13) . . ?
Al3 C8 H8A 120(2) . . ?
Y1 C8 H8A 87(2) . . ?
Al3 C8 H8B 126.8(19) . . ?
Y1 C8 H8B 72(2) . . ?
H8A C8 H8B 109(3) . . ?
Al3 C8 H8C 85.4(18) . . ?
Y1 C8 H8C 169.4(19) . . ?
H8A C8 H8C 104(3) . . ?
H8B C8 H8C 103(3) . . ?
C12 C11 Al3 110.4(2) . . ?
C12 C11 Y1 84.67(16) . . ?
Al3 C11 Y1 81.07(10) . . ?
C12 C11 H11A 112(2) . . ?
Al3 C11 H11A 95(3) . . ?
Y1 C11 H11A 163(2) . . ?
C12 C11 H11B 111.3(19) . . ?
Al3 C11 H11B 121.4(19) . . ?
Y1 C11 H11B 64.1(19) . . ?
H11A C11 H11B 105(3) . . ?
N1 C12 C13 120.3(2) . . ?
N1 C12 C11 114.5(2) . . ?
C13 C12 C11 125.2(2) . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 126.0(19) . . ?
C15 C14 H14 114.2(19) . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 118(2) . . ?
C14 C15 H15 123(2) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C24 C19 C20 117.9(3) . . ?
C24 C19 C18 121.5(2) . . ?
C20 C19 C18 120.5(2) . . ?
O1 C18 C19 109.0(2) . . ?
O1 C18 C17 107.95(19) . . ?
C19 C18 C17 112.3(2) . . ?
O1 C18 C25 109.26(19) . . ?
C19 C18 C25 110.5(2) . . ?
C17 C18 C25 107.7(2) . . ?
C16 C17 C18 116.8(2) . . ?
C16 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
C16 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
N1 C16 C15 121.0(2) . . ?
N1 C16 C17 117.4(2) . . ?
C15 C16 C17 121.5(2) . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C31 120.6(3) . 3_566 ?
C32 C33 H33 119.7 . . ?
C31 C33 H33 119.7 3_566 . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C34 H31 10(8) . . ?
H34A C34 H31 109.9 . . ?
H34B C34 H31 100.2 . . ?
H34C C34 H31 117.8 . . ?
C32 C31 C33 119.0(3) . 3_566 ?
C32 C31 C34 116.8(4) . . ?
C33 C31 C34 124.1(4) 3_566 . ?
C32 C31 H31 123(6) . . ?
C33 C31 H31 118(6) 3_566 . ?
C34 C31 H31 7(6) . . ?
C25 C30 C29 121.5(3) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C30 C25 C26 117.6(2) . . ?
C30 C25 C18 120.9(2) . . ?
C26 C25 C18 121.4(2) . . ?
C19 C24 C23 121.4(3) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
Al3 C10 H10A 109.5 . . ?
Al3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Al3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
Al3 C9A H9D 109.5 . . ?
Al3 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
Al3 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
Al3 C10A H10D 109.5 . . ?
Al3 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
Al3 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

_refine_diff_density_max         1.622
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.076


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3-Y-B_DD115_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1971553'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-27 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         ?
_chemical_formula_sum            'C35 H55 Al3 N O Y'
_chemical_formula_weight         675.65

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'

_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                   10.3672(4)
_cell_length_b                   12.9566(5)
_cell_length_c                   14.9981(6)
_cell_angle_alpha                99.106(2)
_cell_angle_beta                 95.286(2)
_cell_angle_gamma                109.956(2)
_cell_volume                     1846.44(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9597
_cell_measurement_theta_min      2.1861
_cell_measurement_theta_max      27.7782

_exptl_crystal_description       drop
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.238
_exptl_absorpt_coefficient_mu    1.676
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74275
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.708
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8139
_reflns_number_gt                7706
_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       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Disorder, solvent'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+1.5691P] 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         8139
_refine_ls_number_parameters     465
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.048
_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_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 . . . . .


_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_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) . ?

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) . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.061


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
