# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1587533'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2018-01-16 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         'C40 H46 Al2 Eu N6'
_chemical_formula_sum            'C40 H46 Al2 Eu N6'
_chemical_formula_weight         816.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.5238(2)
_cell_length_b                   10.5238(2)
_cell_length_c                   35.4237(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3923.19(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5757
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      66.45

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    12.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21577
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         4.383
_diffrn_reflns_theta_max         66.767
_diffrn_reflns_theta_full        66.767
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3464
_reflns_number_gt                2780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_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)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Eu1 Eu 0.70806(4) 0.29194(4) 0.2500 0.03366(17) Uani 1 2 d S T P . .
Al1 Al 0.95157(17) 0.52405(17) 0.23823(5) 0.0336(5) Uani 1 1 d . . . . .
N2 N 0.9284(5) 0.2482(5) 0.21474(14) 0.0327(13) Uani 1 1 d . . . . .
N1 N 0.8296(6) 0.4172(5) 0.30638(15) 0.0528(17) Uani 1 1 d . . . . .
C22 C 1.1384(6) 0.3268(6) 0.22162(17) 0.0398(18) Uani 1 1 d . . . . .
H22 H 1.1942 0.3944 0.2280 0.048 Uiso 1 1 calc R U . . .
C21 C 1.0068(6) 0.3482(6) 0.22318(16) 0.0303(15) Uani 1 1 d . . . . .
C25 C 0.9770(7) 0.1351(7) 0.20408(17) 0.0388(17) Uani 1 1 d . . . . .
C31 C 0.7895(7) 0.5774(6) 0.21182(17) 0.0379(16) Uani 1 1 d . . . . .
C23 C 1.1898(7) 0.2113(8) 0.21118(16) 0.0491(17) Uani 1 1 d . . . . .
H23 H 1.2791 0.1983 0.2105 0.059 Uiso 1 1 calc R U . . .
C24 C 1.1067(7) 0.1162(7) 0.20181(18) 0.0467(18) Uani 1 1 d . . . . .
H24 H 1.1387 0.0363 0.1937 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7888(7) 0.6900(6) 0.19166(17) 0.0426(16) Uani 1 1 d . . . . .
H32 H 0.8650 0.7380 0.1898 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9213(7) 0.5023(6) 0.29389(17) 0.0403(17) Uani 1 1 d . . . . .
C33 C 0.6811(7) 0.7346(6) 0.1742(2) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.6832 0.8128 0.1608 0.065 Uiso 1 1 calc R U . . .
C12 C 0.9946(7) 0.5656(7) 0.32101(18) 0.0445(17) Uani 1 1 d . . . . .
H12 H 1.0582 0.6237 0.3130 0.053 Uiso 1 1 calc R U . . .
N3 N 0.6792(6) 0.5102(6) 0.2134(2) 0.071(2) Uani 1 1 d . . . . .
C13 C 0.9761(8) 0.5453(8) 0.35927(19) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.0262 0.5883 0.3775 0.069 Uiso 1 1 calc R U . . .
C15 C 0.8143(9) 0.3984(7) 0.3437(2) 0.065(2) Uani 1 1 d . . . . .
C14 C 0.8835(10) 0.4616(8) 0.3700(2) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.8676 0.4475 0.3960 0.083 Uiso 1 1 calc R U . . .
C1 C 1.0885(7) 0.6522(7) 0.22977(19) 0.0499(19) Uani 1 1 d . . . . .
H1A H 1.0567 0.7354 0.2388 0.060 Uiso 1 1 calc R U . . .
H1B H 1.1614 0.6289 0.2460 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8846(8) 0.0321(7) 0.1940(2) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.8267 0.0175 0.2152 0.096 Uiso 1 1 calc R U . . .
H26B H 0.9312 -0.0464 0.1884 0.096 Uiso 1 1 calc R U . . .
H26C H 0.8357 0.0577 0.1717 0.096 Uiso 1 1 calc R U . . .
C34 C 0.5725(7) 0.6673(8) 0.1761(3) 0.080(3) Uani 1 1 d . . . . .
H34 H 0.4973 0.6963 0.1640 0.096 Uiso 1 1 calc R U . . .
C2 C 1.1387(7) 0.6705(7) 0.1894(2) 0.065(2) Uani 1 1 d . . . . .
H2A H 1.1683 0.5888 0.1795 0.097 Uiso 1 1 calc R U . . .
H2B H 1.2095 0.7310 0.1897 0.097 Uiso 1 1 calc R U . . .
H2C H 1.0705 0.7034 0.1734 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7147(11) 0.3025(9) 0.3559(2) 0.121(4) Uani 1 1 d . . . . .
H16A H 0.6328 0.3454 0.3590 0.182 Uiso 1 1 calc R U . . .
H16B H 0.7402 0.2640 0.3799 0.182 Uiso 1 1 calc R U . . .
H16C H 0.7070 0.2361 0.3366 0.182 Uiso 1 1 calc R U . . .
C35 C 0.5739(8) 0.5549(9) 0.1961(3) 0.098(4) Uani 1 1 d . . . . .
C36 C 0.4530(10) 0.4759(12) 0.1981(5) 0.208(9) Uani 1 1 d . . . . .
H36A H 0.4745 0.3855 0.1962 0.313 Uiso 1 1 calc R U . . .
H36B H 0.3965 0.4995 0.1773 0.313 Uiso 1 1 calc R U . . .
H36C H 0.4101 0.4918 0.2222 0.313 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
Eu1 N3 2.655(6) . ?
Eu1 N3 2.655(6) 8_665 ?
Eu1 N2 2.674(5) . ?
Eu1 N2 2.674(5) 8_665 ?
Eu1 N1 2.713(6) . ?
Eu1 N1 2.713(6) 8_665 ?
Eu1 Al1 3.5648(18) . ?
Eu1 Al1 3.5648(18) 8_665 ?
Al1 C1 1.996(6) . ?
Al1 C21 2.012(6) . ?
Al1 C11 2.010(6) . ?
Al1 C31 2.025(7) . ?
N2 C25 1.350(8) . ?
N2 C21 1.370(7) . ?
N1 C15 1.346(8) . ?
N1 C11 1.389(9) . ?
C22 C23 1.381(9) . ?
C22 C21 1.404(8) . ?
C22 H22 0.9500 . ?
C25 C24 1.382(9) . ?
C25 C26 1.499(9) . ?
C31 N3 1.360(8) . ?
C31 C32 1.384(8) . ?
C23 C24 1.369(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C32 C33 1.374(8) . ?
C32 H32 0.9500 . ?
C11 C12 1.401(9) . ?
C33 C34 1.346(10) . ?
C33 H33 0.9500 . ?
C12 C13 1.386(9) . ?
C12 H12 0.9500 . ?
N3 C35 1.350(9) . ?
C13 C14 1.367(10) . ?
C13 H13 0.9500 . ?
C15 C14 1.356(10) . ?
C15 C16 1.518(11) . ?
C14 H14 0.9500 . ?
C1 C2 1.535(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 C35 1.379(10) . ?
C34 H34 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 C36 1.522(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N3 Eu1 N3 92.3(3) . 8_665 ?
N3 Eu1 N2 91.13(16) . . ?
N3 Eu1 N2 176.46(18) 8_665 . ?
N3 Eu1 N2 176.46(18) . 8_665 ?
N3 Eu1 N2 91.13(16) 8_665 8_665 ?
N2 Eu1 N2 85.4(2) . 8_665 ?
N3 Eu1 N1 89.61(19) . . ?
N3 Eu1 N1 89.6(2) 8_665 . ?
N2 Eu1 N1 91.07(16) . . ?
N2 Eu1 N1 89.79(17) 8_665 . ?
N3 Eu1 N1 89.6(2) . 8_665 ?
N3 Eu1 N1 89.62(19) 8_665 8_665 ?
N2 Eu1 N1 89.79(17) . 8_665 ?
N2 Eu1 N1 91.07(16) 8_665 8_665 ?
N1 Eu1 N1 178.8(3) . 8_665 ?
N3 Eu1 Al1 55.41(14) . . ?
N3 Eu1 Al1 126.91(14) 8_665 . ?
N2 Eu1 Al1 55.93(11) . . ?
N2 Eu1 Al1 121.68(11) 8_665 . ?
N1 Eu1 Al1 54.14(12) . . ?
N1 Eu1 Al1 125.89(12) 8_665 . ?
N3 Eu1 Al1 126.91(14) . 8_665 ?
N3 Eu1 Al1 55.42(14) 8_665 8_665 ?
N2 Eu1 Al1 121.68(11) . 8_665 ?
N2 Eu1 Al1 55.94(11) 8_665 8_665 ?
N1 Eu1 Al1 125.89(12) . 8_665 ?
N1 Eu1 Al1 54.14(12) 8_665 8_665 ?
Al1 Eu1 Al1 177.27(6) . 8_665 ?
C1 Al1 C21 111.9(3) . . ?
C1 Al1 C11 109.8(3) . . ?
C21 Al1 C11 101.6(2) . . ?
C1 Al1 C31 110.6(3) . . ?
C21 Al1 C31 112.1(3) . . ?
C11 Al1 C31 110.6(3) . . ?
C1 Al1 Eu1 178.0(2) . . ?
C21 Al1 Eu1 66.95(18) . . ?
C11 Al1 Eu1 72.1(2) . . ?
C31 Al1 Eu1 68.80(18) . . ?
C25 N2 C21 120.7(5) . . ?
C25 N2 Eu1 127.7(4) . . ?
C21 N2 Eu1 106.8(4) . . ?
C15 N1 C11 119.4(6) . . ?
C15 N1 Eu1 126.5(5) . . ?
C11 N1 Eu1 114.0(4) . . ?
C23 C22 C21 122.5(6) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N2 C21 C22 117.5(6) . . ?
N2 C21 Al1 126.2(4) . . ?
C22 C21 Al1 116.3(5) . . ?
N2 C25 C24 121.2(7) . . ?
N2 C25 C26 117.3(7) . . ?
C24 C25 C26 121.5(7) . . ?
N3 C31 C32 117.5(6) . . ?
N3 C31 Al1 123.8(4) . . ?
C32 C31 Al1 118.7(5) . . ?
C24 C23 C22 117.3(7) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C33 C32 C31 121.9(7) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N1 C11 C12 118.1(6) . . ?
N1 C11 Al1 119.7(5) . . ?
C12 C11 Al1 122.1(5) . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C13 C12 C11 121.3(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C35 N3 C31 120.0(6) . . ?
C35 N3 Eu1 128.1(5) . . ?
C31 N3 Eu1 111.8(4) . . ?
C14 C13 C12 118.1(7) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N1 C15 C14 122.5(7) . . ?
N1 C15 C16 117.4(7) . . ?
C14 C15 C16 120.1(7) . . ?
C15 C14 C13 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C2 C1 Al1 118.2(5) . . ?
C2 C1 H1A 107.8 . . ?
Al1 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
Al1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C34 C35 117.9(7) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C35 C34 122.7(7) . . ?
N3 C35 C36 118.3(8) . . ?
C34 C35 C36 118.9(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.095


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1587537'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H39 Al I N3 O2 Yb, C4 H8 O'
_chemical_formula_sum            'C32 H47 Al I N3 O3 Yb'
_chemical_formula_weight         848.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.9332(3)
_cell_length_b                   14.2445(5)
_cell_length_c                   11.6132(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.9277(4)
_cell_angle_gamma                90
_cell_volume                     1739.18(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      66.6

_exptl_crystal_description       block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    12.449
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21396
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.958
_diffrn_reflns_theta_max         66.626
_diffrn_reflns_theta_full        67.684
_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             3205
_reflns_number_gt                2667
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_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)+(0.0802P)²+5.9532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3205
_refine_ls_number_parameters     224
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.079
_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
Yb1 Yb 0.78501(4) 0.2500 0.79002(4) 0.02418(19) Uani 1 2 d S T P . .
I1 I 1.04982(6) 0.2500 0.97625(6) 0.0348(2) Uani 1 2 d S T P . .
Al1 Al 0.5382(3) 0.2500 0.5307(2) 0.0262(6) Uani 1 2 d S T P . .
N1 N 0.5560(8) 0.2500 0.7905(6) 0.0259(17) Uani 1 2 d S T P . .
N2 N 0.7708(5) 0.3667(4) 0.6222(5) 0.0302(13) Uani 1 1 d . . . . .
C1 C 0.3958(12) 0.2500 0.3823(10) 0.046(3) Uani 1 2 d S T P . .
H1A H 0.3425 0.1940 0.3833 0.055 Uiso 1 1 d R U . . .
C2 C 0.4347(13) 0.2500 0.2637(9) 0.051(3) Uani 1 2 d S TU P . .
H2A H 0.3581 0.2500 0.1960 0.077 Uiso 1 2 d R U P . .
H2B H 0.4853 0.3062 0.2600 0.077 Uiso 1 1 d R U . . .
C11 C 0.4705(9) 0.2500 0.6775(8) 0.0244(19) Uani 1 2 d S T P . .
C12 C 0.3418(9) 0.2500 0.6666(9) 0.029(2) Uani 1 2 d S T P . .
H12 H 0.2831 0.2500 0.5892 0.035 Uiso 1 2 calc R U P . .
C13 C 0.2971(10) 0.2500 0.7674(10) 0.032(2) Uani 1 2 d S T P . .
H13 H 0.2083 0.2500 0.7594 0.039 Uiso 1 2 calc R U P . .
C14 C 0.3831(10) 0.2500 0.8797(9) 0.032(2) Uani 1 2 d S T P . .
H14 H 0.3542 0.2500 0.9498 0.038 Uiso 1 2 calc R U P . .
C15 C 0.5110(10) 0.2500 0.8883(9) 0.031(2) Uani 1 2 d S T P . .
C16 C 0.6101(10) 0.2500 1.0097(9) 0.035(2) Uani 1 2 d S T P . .
H16A H 0.5672 0.2500 1.0736 0.052 Uiso 1 2 d R U P . .
H16B H 0.6635 0.1938 1.0167 0.052 Uiso 1 1 d R U . . .
C21 C 0.6540(6) 0.3621(5) 0.5402(6) 0.0280(14) Uani 1 1 d . . . . .
C22 C 0.6182(8) 0.4338(5) 0.4577(7) 0.0404(18) Uani 1 1 d . . . . .
H22 H 0.5368 0.4312 0.4012 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6973(9) 0.5095(6) 0.4547(8) 0.052(2) Uani 1 1 d . . . . .
H23 H 0.6708 0.5584 0.3977 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8150(9) 0.5118(6) 0.5365(8) 0.050(2) Uani 1 1 d . . . . .
H24 H 0.8720 0.5621 0.5360 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8499(8) 0.4397(6) 0.6201(7) 0.0427(19) Uani 1 1 d . . . . .
C26 C 0.9761(9) 0.4415(7) 0.7109(9) 0.061(3) Uani 1 1 d . . . . .
H26A H 0.9639 0.4502 0.7908 0.091 Uiso 1 1 calc R U . . .
H26B H 1.0268 0.4936 0.6934 0.091 Uiso 1 1 calc R U . . .
H26C H 1.0205 0.3821 0.7084 0.091 Uiso 1 1 calc R U . . .
O1 O 0.7591(5) 0.4093(4) 0.8777(4) 0.0392(12) Uani 1 1 d D . . . .
C30 C 0.6604(8) 0.4735(6) 0.8199(7) 0.051(2) Uani 1 1 d D . . . .
H30A H 0.5890 0.4398 0.7642 0.061 Uiso 1 1 calc R U . . .
H30B H 0.6932 0.5216 0.7745 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6190(11) 0.5169(8) 0.9185(9) 0.078(4) Uani 1 1 d D . . . .
H31A H 0.5972 0.5838 0.9004 0.094 Uiso 1 1 calc R U . . .
H31B H 0.5430 0.4842 0.9291 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7248(8) 0.5088(6) 1.0277(8) 0.049(2) Uani 1 1 d D . . . .
H32A H 0.6983 0.4741 1.0907 0.059 Uiso 1 1 calc R U . . .
H32B H 0.7563 0.5716 1.0588 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8249(7) 0.4556(6) 0.9885(7) 0.047(2) Uani 1 1 d D . . . .
H33A H 0.8905 0.4990 0.9754 0.056 Uiso 1 1 calc R U . . .
H33B H 0.8666 0.4089 1.0499 0.056 Uiso 1 1 calc R U . . .
O2 O 1.0636(8) 0.2500 0.4351(7) 0.068(3) Uani 1 2 d DS T P . .
C40 C 0.9464(12) 0.2740(11) 0.4578(12) 0.055(5) Uani 0.5 1 d D U P A -1
H40A H 0.9340 0.3429 0.4554 0.066 Uiso 0.5 1 calc R U P A -1
H40B H 0.9429 0.2503 0.5369 0.066 Uiso 0.5 1 calc R U P A -1
C41 C 0.8483(12) 0.2272(13) 0.3592(13) 0.059(6) Uani 0.5 1 d D U P A -1
H41A H 0.8307 0.1631 0.3834 0.071 Uiso 0.5 1 calc R U P A -1
H41B H 0.7681 0.2636 0.3392 0.071 Uiso 0.5 1 calc R U P A -1
C42 C 0.9002(12) 0.2234(13) 0.2569(12) 0.062(6) Uani 0.5 1 d D U P A -1
H42A H 0.8685 0.2765 0.2017 0.074 Uiso 0.5 1 calc R U P A -1
H42B H 0.8771 0.1638 0.2126 0.074 Uiso 0.5 1 calc R U P A -1
C43 C 1.0405(11) 0.2301(10) 0.3098(9) 0.036(4) Uani 0.5 1 d D U P A -1
H43A H 1.0816 0.1702 0.2985 0.043 Uiso 0.5 1 calc R U P A -1
H43B H 1.0759 0.2808 0.2702 0.043 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.505(8) . ?
Yb1 N2 2.534(5) . ?
Yb1 N2 2.534(5) 4_565 ?
Yb1 O1 2.535(5) . ?
Yb1 O1 2.535(5) 4_565 ?
Yb1 I1 3.1021(8) . ?
Yb1 Al1 3.448(3) . ?
Al1 C1 1.980(12) . ?
Al1 C21 2.022(7) . ?
Al1 C21 2.022(7) 4_565 ?
Al1 C11 2.036(9) . ?
N1 C15 1.357(12) . ?
N1 C11 1.387(12) . ?
N2 C25 1.357(10) . ?
N2 C21 1.369(9) . ?
C1 C2 1.549(15) . ?
C1 H1A 0.9901 . ?
C2 H2A 0.9795 . ?
C2 H2B 0.9801 . ?
C11 C12 1.378(13) . ?
C12 C13 1.387(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.524(14) . ?
C16 H16A 0.9808 . ?
C16 H16B 0.9800 . ?
C21 C22 1.381(10) . ?
C22 C23 1.389(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.489(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1 C30 1.433(8) . ?
O1 C33 1.449(8) . ?
C30 C31 1.478(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.467(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.501(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O2 C40 1.419(11) . ?
O2 C43 1.436(10) . ?
C40 C41 1.494(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.450(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.490(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 N2 98.70(18) . . ?
N1 Yb1 N2 98.70(18) . 4_565 ?
N2 Yb1 N2 82.0(3) . 4_565 ?
N1 Yb1 O1 77.14(13) . . ?
N2 Yb1 O1 74.43(17) . . ?
N2 Yb1 O1 155.01(18) 4_565 . ?
N1 Yb1 O1 77.14(13) . 4_565 ?
N2 Yb1 O1 155.01(18) . 4_565 ?
N2 Yb1 O1 74.43(17) 4_565 4_565 ?
O1 Yb1 O1 127.1(2) . 4_565 ?
N1 Yb1 I1 137.78(17) . . ?
N2 Yb1 I1 112.63(13) . . ?
N2 Yb1 I1 112.63(13) 4_565 . ?
O1 Yb1 I1 84.58(11) . . ?
O1 Yb1 I1 84.58(11) 4_565 . ?
N1 Yb1 Al1 57.23(17) . . ?
N2 Yb1 Al1 57.33(13) . . ?
N2 Yb1 Al1 57.33(13) 4_565 . ?
O1 Yb1 Al1 101.77(11) . . ?
O1 Yb1 Al1 101.77(11) 4_565 . ?
I1 Yb1 Al1 164.98(5) . . ?
C1 Al1 C21 112.2(3) . . ?
C1 Al1 C21 112.2(3) . 4_565 ?
C21 Al1 C21 104.3(4) . 4_565 ?
C1 Al1 C11 110.4(5) . . ?
C21 Al1 C11 108.7(2) . . ?
C21 Al1 C11 108.7(2) 4_565 . ?
C1 Al1 Yb1 179.7(4) . . ?
C21 Al1 Yb1 67.9(2) . . ?
C21 Al1 Yb1 67.9(2) 4_565 . ?
C11 Al1 Yb1 69.3(3) . . ?
C15 N1 C11 119.2(8) . . ?
C15 N1 Yb1 126.5(6) . . ?
C11 N1 Yb1 114.4(5) . . ?
C25 N2 C21 120.1(6) . . ?
C25 N2 Yb1 127.7(5) . . ?
C21 N2 Yb1 110.6(4) . . ?
C2 C1 Al1 115.6(9) . . ?
C2 C1 H1A 108.4 . . ?
Al1 C1 H1A 108.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 109.5 . . ?
C12 C11 N1 119.6(8) . . ?
C12 C11 Al1 121.3(7) . . ?
N1 C11 Al1 119.1(6) . . ?
C11 C12 C13 120.6(9) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.4(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 118.9(9) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N1 C15 C14 122.3(10) . . ?
N1 C15 C16 116.4(9) . . ?
C14 C15 C16 121.2(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
N2 C21 C22 118.7(7) . . ?
N2 C21 Al1 121.7(5) . . ?
C22 C21 Al1 119.4(5) . . ?
C21 C22 C23 122.1(8) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 118.2(7) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N2 C25 C24 121.6(7) . . ?
N2 C25 C26 118.2(7) . . ?
C24 C25 C26 120.3(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 O1 C33 104.6(5) . . ?
C30 O1 Yb1 122.4(4) . . ?
C33 O1 Yb1 133.0(4) . . ?
O1 C30 C31 104.8(7) . . ?
O1 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
O1 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 107.5(7) . . ?
C32 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 104.2(6) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
O1 C33 C32 105.9(6) . . ?
O1 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C40 O2 C43 108.6(8) . . ?
O2 C40 C41 104.2(9) . . ?
O2 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
O2 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 106.5(9) . . ?
C42 C41 H41A 110.4 . . ?
C40 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C41 C42 C43 104.5(9) . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
O2 C43 C42 107.7(8) . . ?
O2 C43 H43A 110.2 . . ?
C42 C43 H43A 110.2 . . ?
O2 C43 H43B 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C11 C12 0.000(4) . . . . ?
Yb1 N1 C11 C12 180.000(3) . . . . ?
C15 N1 C11 Al1 180.000(2) . . . . ?
Yb1 N1 C11 Al1 0.000(3) . . . . ?
N1 C11 C12 C13 0.000(4) . . . . ?
Al1 C11 C12 C13 180.000(3) . . . . ?
C11 C12 C13 C14 0.000(5) . . . . ?
C12 C13 C14 C15 0.000(5) . . . . ?
C11 N1 C15 C14 0.000(5) . . . . ?
Yb1 N1 C15 C14 180.000(4) . . . . ?
C11 N1 C15 C16 180.000(4) . . . . ?
Yb1 N1 C15 C16 0.000(5) . . . . ?
C13 C14 C15 N1 0.000(5) . . . . ?
C13 C14 C15 C16 180.000(4) . . . . ?
C25 N2 C21 C22 -1.2(10) . . . . ?
Yb1 N2 C21 C22 165.6(5) . . . . ?
C25 N2 C21 Al1 175.0(5) . . . . ?
Yb1 N2 C21 Al1 -18.2(6) . . . . ?
N2 C21 C22 C23 0.7(11) . . . . ?
Al1 C21 C22 C23 -175.6(7) . . . . ?
C21 C22 C23 C24 0.5(13) . . . . ?
C22 C23 C24 C25 -1.0(14) . . . . ?
C21 N2 C25 C24 0.6(11) . . . . ?
Yb1 N2 C25 C24 -163.7(6) . . . . ?
C21 N2 C25 C26 -179.9(7) . . . . ?
Yb1 N2 C25 C26 15.7(11) . . . . ?
C23 C24 C25 N2 0.5(14) . . . . ?
C23 C24 C25 C26 -178.9(9) . . . . ?
C33 O1 C30 C31 -35.6(10) . . . . ?
Yb1 O1 C30 C31 141.8(7) . . . . ?
O1 C30 C31 C32 23.5(12) . . . . ?
C30 C31 C32 C33 -2.4(12) . . . . ?
C30 O1 C33 C32 34.5(9) . . . . ?
Yb1 O1 C33 C32 -142.5(6) . . . . ?
C31 C32 C33 O1 -19.3(10) . . . . ?
C43 O2 C40 C41 25.0(14) . . . . ?
O2 C40 C41 C42 -29.8(17) . . . . ?
C40 C41 C42 C43 22.7(18) . . . . ?
C40 O2 C43 C42 -11.3(14) . . . . ?
C41 C42 C43 O2 -7.7(17) . . . . ?

_refine_diff_density_max         2.102
_refine_diff_density_min         -2.902
_refine_diff_density_rms         0.178

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_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_compound_3LiI
_database_code_depnum_ccdc_archive 'CCDC 1587534'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Al2 Eu N6, C16 H32 I2 Li2 O4'
_chemical_formula_sum            'C56 H78 Al2 Eu I2 Li2 N6 O4'
_chemical_formula_weight         1372.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

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

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

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

_cell_length_a                   9.4740(2)
_cell_length_b                   10.4528(2)
_cell_length_c                   17.1753(4)
_cell_angle_alpha                98.9180(10)
_cell_angle_beta                 102.0510(10)
_cell_angle_gamma                108.7050(10)
_cell_volume                     1529.62(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9311
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             689
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.109
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   
;     
SORTAV (Blessing, 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16615
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.520
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6772
_reflns_number_gt                5309
_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       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0208P)²+2.2458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6772
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Eu1 Eu 0.500000 0.500000 0.500000 0.02848(8) Uani 1 2 d S . P . .
Al1 Al 0.34729(12) 0.66099(10) 0.35247(6) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.2438(4) 0.3672(3) 0.37324(19) 0.0332(7) Uani 1 1 d . . . . .
N2 N 0.4007(4) 0.7116(3) 0.53300(19) 0.0348(7) Uani 1 1 d . . . . .
N3 N 0.6555(4) 0.6292(3) 0.40285(19) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.2591(5) 0.7415(4) 0.2656(2) 0.0405(9) Uani 1 1 d . . . . .
H1A H 0.160132 0.744554 0.272645 0.049 Uiso 1 1 calc R U . . .
H1B H 0.329348 0.837685 0.273958 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2313(5) 0.6643(5) 0.1768(3) 0.0550(12) Uani 1 1 d . . . . .
H2A H 0.172724 0.701728 0.139454 0.082 Uiso 1 1 calc R U . . .
H2B H 0.173513 0.566005 0.169415 0.082 Uiso 1 1 calc R U . . .
H2C H 0.330232 0.676301 0.165341 0.082 Uiso 1 1 calc R U . . .
C11 C 0.2027(4) 0.4624(4) 0.3364(2) 0.0303(8) Uani 1 1 d . . . . .
C12 C 0.0508(5) 0.4226(4) 0.2878(2) 0.0383(9) Uani 1 1 d . . . . .
H12A H 0.020849 0.487773 0.263404 0.046 Uiso 1 1 calc R U . . .
C13 C -0.0572(5) 0.2899(4) 0.2745(3) 0.0468(11) Uani 1 1 d . . . . .
H13A H -0.159071 0.264714 0.241575 0.056 Uiso 1 1 calc R U . . .
C14 C -0.0115(5) 0.1956(4) 0.3109(3) 0.0439(10) Uani 1 1 d . . . . .
H14A H -0.081359 0.104088 0.302236 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1385(5) 0.2375(4) 0.3602(3) 0.0401(9) Uani 1 1 d . . . . .
C16 C 0.1904(6) 0.1366(5) 0.4006(3) 0.0579(13) Uani 1 1 d . . . . .
H16A H 0.287117 0.186905 0.443117 0.087 Uiso 1 1 calc R U . . .
H16B H 0.205842 0.070621 0.360051 0.087 Uiso 1 1 calc R U . . .
H16C H 0.111993 0.087210 0.424794 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3557(4) 0.7582(4) 0.4652(2) 0.0285(8) Uani 1 1 d . . . . .
C22 C 0.3111(4) 0.8734(4) 0.4752(2) 0.0364(9) Uani 1 1 d . . . . .
H22A H 0.280198 0.906464 0.429101 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3113(5) 0.9400(4) 0.5515(3) 0.0430(10) Uani 1 1 d . . . . .
H23A H 0.280560 1.017213 0.557349 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3570(5) 0.8915(4) 0.6184(3) 0.0401(9) Uani 1 1 d . . . . .
H24A H 0.358400 0.935001 0.670914 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4011(5) 0.7772(4) 0.6074(2) 0.0374(9) Uani 1 1 d . . . . .
C26 C 0.4479(7) 0.7199(6) 0.6797(3) 0.0634(14) Uani 1 1 d . . . . .
H26A H 0.535067 0.692483 0.675357 0.095 Uiso 1 1 calc R U . . .
H26B H 0.361359 0.639656 0.680220 0.095 Uiso 1 1 calc R U . . .
H26C H 0.477385 0.790772 0.729961 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5668(4) 0.6779(3) 0.3509(2) 0.0291(8) Uani 1 1 d . . . . .
C32 C 0.6315(5) 0.7500(4) 0.2973(2) 0.0337(8) Uani 1 1 d . . . . .
H32A H 0.570407 0.781984 0.260457 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7838(5) 0.7751(4) 0.2975(3) 0.0394(9) Uani 1 1 d . . . . .
H33A H 0.827180 0.825825 0.262125 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8704(5) 0.7254(4) 0.3498(3) 0.0409(10) Uani 1 1 d . . . . .
H34A H 0.974114 0.740999 0.350487 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8043(4) 0.6514(4) 0.4021(2) 0.0366(9) Uani 1 1 d . . . . .
C36 C 0.8964(5) 0.5928(5) 0.4579(3) 0.0546(12) Uani 1 1 d . . . . .
H36A H 0.827026 0.523297 0.477749 0.082 Uiso 1 1 calc R U . . .
H36B H 0.969145 0.666867 0.503983 0.082 Uiso 1 1 calc R U . . .
H36C H 0.952846 0.550258 0.428149 0.082 Uiso 1 1 calc R U . . .
I1 I 0.62651(3) -0.05603(3) 0.10377(2) 0.05042(10) Uani 1 1 d . . . . .
Li1 Li 0.5042(9) 0.1408(8) 0.0665(5) 0.0514(18) Uani 1 1 d . . . . .
O1S O 0.3388(4) 0.1377(4) 0.1155(2) 0.0617(9) Uani 1 1 d . . . . .
O2S O 0.6584(4) 0.3280(3) 0.0957(2) 0.0591(9) Uani 1 1 d . . . . .
C1S C 0.2451(7) 0.0078(7) 0.1267(5) 0.0873(19) Uani 1 1 d . . . . .
H1SA H 0.303721 -0.017817 0.171796 0.105 Uiso 1 1 calc R U . . .
H1SB H 0.215768 -0.065476 0.076679 0.105 Uiso 1 1 calc R U . . .
C2S C 0.1067(9) 0.0214(9) 0.1452(6) 0.122(3) Uani 1 1 d . . . . .
H2SA H 0.117937 0.037663 0.204256 0.146 Uiso 1 1 calc R U . . .
H2SB H 0.014780 -0.062022 0.116735 0.146 Uiso 1 1 calc R U . . .
C3S C 0.0961(10) 0.1470(9) 0.1135(6) 0.125(3) Uani 1 1 d . . . . .
H3SA H 0.016820 0.117153 0.060774 0.150 Uiso 1 1 calc R U . . .
H3SB H 0.068414 0.207060 0.152573 0.150 Uiso 1 1 calc R U . . .
C4S C 0.2450(8) 0.2204(8) 0.1042(5) 0.107(2) Uani 1 1 d . . . . .
H4SA H 0.294306 0.309845 0.144795 0.128 Uiso 1 1 calc R U . . .
H4SB H 0.233776 0.238530 0.049386 0.128 Uiso 1 1 calc R U . . .
C5S C 0.6554(8) 0.4567(5) 0.1348(4) 0.0824(18) Uani 1 1 d . . . . .
H5SA H 0.692128 0.472677 0.194491 0.099 Uiso 1 1 calc R U . . .
H5SB H 0.549302 0.455897 0.120748 0.099 Uiso 1 1 calc R U . . .
C6S C 0.7583(9) 0.5686(6) 0.1059(4) 0.090(2) Uani 1 1 d . . . . .
H6SA H 0.707444 0.632794 0.090652 0.108 Uiso 1 1 calc R U . . .
H6SB H 0.855774 0.621370 0.148648 0.108 Uiso 1 1 calc R U . . .
C7S C 0.7871(8) 0.4947(6) 0.0335(4) 0.0785(17) Uani 1 1 d . . . . .
H7SA H 0.890883 0.543547 0.028639 0.094 Uiso 1 1 calc R U . . .
H7SB H 0.709756 0.484630 -0.017103 0.094 Uiso 1 1 calc R U . . .
C8S C 0.7728(6) 0.3573(5) 0.0516(3) 0.0660(14) Uani 1 1 d . . . . .
H8SA H 0.740077 0.285432 0.000619 0.079 Uiso 1 1 calc R U . . .
H8SB H 0.872221 0.360913 0.084783 0.079 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
Eu1 N3 2.689(3) . ?
Eu1 N3 2.689(3) 2_666 ?
Eu1 N1 2.693(3) 2_666 ?
Eu1 N1 2.693(3) . ?
Eu1 N2 2.696(3) 2_666 ?
Eu1 N2 2.696(3) . ?
Eu1 Al1 3.5635(10) . ?
Eu1 Al1 3.5636(10) 2_666 ?
Al1 C1 1.988(4) . ?
Al1 C21 2.014(4) . ?
Al1 C11 2.025(4) . ?
Al1 C31 2.036(4) . ?
N1 C15 1.353(5) . ?
N1 C11 1.373(5) . ?
N2 C25 1.352(5) . ?
N2 C21 1.370(5) . ?
N3 C35 1.356(5) . ?
N3 C31 1.365(4) . ?
C1 C2 1.537(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C11 C12 1.396(5) . ?
C12 C13 1.385(6) . ?
C12 H12A 0.9400 . ?
C13 C14 1.378(6) . ?
C13 H13A 0.9400 . ?
C14 C15 1.383(6) . ?
C14 H14A 0.9400 . ?
C15 C16 1.500(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C21 C22 1.398(5) . ?
C22 C23 1.385(5) . ?
C22 H22A 0.9400 . ?
C23 C24 1.371(6) . ?
C23 H23A 0.9400 . ?
C24 C25 1.386(5) . ?
C24 H24A 0.9400 . ?
C25 C26 1.506(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C31 C32 1.396(5) . ?
C32 C33 1.380(5) . ?
C32 H32A 0.9400 . ?
C33 C34 1.364(6) . ?
C33 H33A 0.9400 . ?
C34 C35 1.391(5) . ?
C34 H34A 0.9400 . ?
C35 C36 1.494(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
I1 Li1 2.759(8) . ?
I1 Li1 2.803(8) 2_655 ?
Li1 O1S 1.922(8) . ?
Li1 O2S 1.942(8) . ?
Li1 Li1 3.403(15) 2_655 ?
O1S C4S 1.431(6) . ?
O1S C1S 1.431(6) . ?
O2S C5S 1.420(5) . ?
O2S C8S 1.430(6) . ?
C1S C2S 1.456(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C2S C3S 1.521(10) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C3S C4S 1.429(10) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C5S C6S 1.489(8) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C6S C7S 1.481(7) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C7S C8S 1.486(7) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 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
N3 Eu1 N3 180.0 . 2_666 ?
N3 Eu1 N1 88.49(9) . 2_666 ?
N3 Eu1 N1 91.51(9) 2_666 2_666 ?
N3 Eu1 N1 91.51(9) . . ?
N3 Eu1 N1 88.49(10) 2_666 . ?
N1 Eu1 N1 180.00(12) 2_666 . ?
N3 Eu1 N2 89.74(9) . 2_666 ?
N3 Eu1 N2 90.26(9) 2_666 2_666 ?
N1 Eu1 N2 89.92(9) 2_666 2_666 ?
N1 Eu1 N2 90.08(9) . 2_666 ?
N3 Eu1 N2 90.26(9) . . ?
N3 Eu1 N2 89.74(9) 2_666 . ?
N1 Eu1 N2 90.08(9) 2_666 . ?
N1 Eu1 N2 89.92(9) . . ?
N2 Eu1 N2 180.00(6) 2_666 . ?
N3 Eu1 Al1 55.39(7) . . ?
N3 Eu1 Al1 124.61(7) 2_666 . ?
N1 Eu1 Al1 124.52(7) 2_666 . ?
N1 Eu1 Al1 55.48(7) . . ?
N2 Eu1 Al1 125.48(7) 2_666 . ?
N2 Eu1 Al1 54.52(7) . . ?
N3 Eu1 Al1 124.61(7) . 2_666 ?
N3 Eu1 Al1 55.39(7) 2_666 2_666 ?
N1 Eu1 Al1 55.48(7) 2_666 2_666 ?
N1 Eu1 Al1 124.52(7) . 2_666 ?
N2 Eu1 Al1 54.52(7) 2_666 2_666 ?
N2 Eu1 Al1 125.48(7) . 2_666 ?
Al1 Eu1 Al1 180.0 . 2_666 ?
C1 Al1 C21 112.06(16) . . ?
C1 Al1 C11 108.78(17) . . ?
C21 Al1 C11 104.59(15) . . ?
C1 Al1 C31 109.88(16) . . ?
C21 Al1 C31 108.13(15) . . ?
C11 Al1 C31 113.35(14) . . ?
C1 Al1 Eu1 176.93(13) . . ?
C21 Al1 Eu1 70.79(10) . . ?
C11 Al1 Eu1 68.99(11) . . ?
C31 Al1 Eu1 69.70(10) . . ?
C15 N1 C11 119.7(3) . . ?
C15 N1 Eu1 127.5(3) . . ?
C11 N1 Eu1 109.7(2) . . ?
C25 N2 C21 119.8(3) . . ?
C25 N2 Eu1 127.0(2) . . ?
C21 N2 Eu1 113.0(2) . . ?
C35 N3 C31 120.1(3) . . ?
C35 N3 Eu1 128.1(2) . . ?
C31 N3 Eu1 111.7(2) . . ?
C2 C1 Al1 115.9(3) . . ?
C2 C1 H1A 108.3 . . ?
Al1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Al1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C11 C12 118.4(3) . . ?
N1 C11 Al1 123.8(3) . . ?
C12 C11 Al1 117.8(3) . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 H13A 120.9 . . ?
C12 C13 H13A 120.9 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N1 C15 C14 122.6(4) . . ?
N1 C15 C16 117.5(4) . . ?
C14 C15 C16 120.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C21 C22 118.5(3) . . ?
N2 C21 Al1 121.4(2) . . ?
C22 C21 Al1 120.0(3) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
N2 C25 C24 122.5(4) . . ?
N2 C25 C26 117.7(3) . . ?
C24 C25 C26 119.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C31 C32 119.0(3) . . ?
N3 C31 Al1 123.1(3) . . ?
C32 C31 Al1 117.8(3) . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
N3 C35 C34 121.2(3) . . ?
N3 C35 C36 118.6(3) . . ?
C34 C35 C36 120.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Li1 I1 Li1 75.4(2) . 2_655 ?
O1S Li1 O2S 110.0(4) . . ?
O1S Li1 I1 111.6(3) . . ?
O2S Li1 I1 113.4(3) . . ?
O1S Li1 I1 107.2(3) . 2_655 ?
O2S Li1 I1 109.8(3) . 2_655 ?
I1 Li1 I1 104.6(2) . 2_655 ?
O1S Li1 Li1 122.8(5) . 2_655 ?
O2S Li1 Li1 126.9(5) . 2_655 ?
I1 Li1 Li1 52.9(2) . 2_655 ?
I1 Li1 Li1 51.7(2) 2_655 2_655 ?
C4S O1S C1S 108.0(5) . . ?
C4S O1S Li1 125.7(4) . . ?
C1S O1S Li1 118.2(4) . . ?
C5S O2S C8S 107.9(4) . . ?
C5S O2S Li1 130.9(4) . . ?
C8S O2S Li1 118.0(4) . . ?
O1S C1S C2S 108.9(5) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C1S C2S C3S 103.3(6) . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.1 . . ?
C4S C3S C2S 107.0(6) . . ?
C4S C3S H3SA 110.3 . . ?
C2S C3S H3SA 110.3 . . ?
C4S C3S H3SB 110.3 . . ?
C2S C3S H3SB 110.3 . . ?
H3SA C3S H3SB 108.6 . . ?
C3S C4S O1S 108.8(6) . . ?
C3S C4S H4SA 109.9 . . ?
O1S C4S H4SA 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
O1S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?
O2S C5S C6S 107.7(4) . . ?
O2S C5S H5SA 110.2 . . ?
C6S C5S H5SA 110.2 . . ?
O2S C5S H5SB 110.2 . . ?
C6S C5S H5SB 110.2 . . ?
H5SA C5S H5SB 108.5 . . ?
C7S C6S C5S 104.9(5) . . ?
C7S C6S H6SA 110.8 . . ?
C5S C6S H6SA 110.8 . . ?
C7S C6S H6SB 110.8 . . ?
C5S C6S H6SB 110.8 . . ?
H6SA C6S H6SB 108.8 . . ?
C6S C7S C8S 102.8(5) . . ?
C6S C7S H7SA 111.2 . . ?
C8S C7S H7SA 111.2 . . ?
C6S C7S H7SB 111.2 . . ?
C8S C7S H7SB 111.2 . . ?
H7SA C7S H7SB 109.1 . . ?
O2S C8S C7S 106.0(4) . . ?
O2S C8S H8SA 110.5 . . ?
C7S C8S H8SA 110.5 . . ?
O2S C8S H8SB 110.5 . . ?
C7S C8S H8SB 110.5 . . ?
H8SA C8S H8SB 108.7 . . ?

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
C15 N1 C11 C12 1.5(5) . . . . ?
Eu1 N1 C11 C12 -159.9(3) . . . . ?
C15 N1 C11 Al1 178.7(3) . . . . ?
Eu1 N1 C11 Al1 17.2(3) . . . . ?
N1 C11 C12 C13 -1.5(6) . . . . ?
Al1 C11 C12 C13 -178.8(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 1.3(6) . . . . ?
C11 N1 C15 C14 -0.2(6) . . . . ?
Eu1 N1 C15 C14 157.6(3) . . . . ?
C11 N1 C15 C16 178.8(4) . . . . ?
Eu1 N1 C15 C16 -23.4(5) . . . . ?
C13 C14 C15 N1 -1.3(6) . . . . ?
C13 C14 C15 C16 179.8(4) . . . . ?
C25 N2 C21 C22 -0.1(5) . . . . ?
Eu1 N2 C21 C22 -176.0(3) . . . . ?
C25 N2 C21 Al1 -178.3(3) . . . . ?
Eu1 N2 C21 Al1 5.8(3) . . . . ?
N2 C21 C22 C23 -0.1(6) . . . . ?
Al1 C21 C22 C23 178.1(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C21 N2 C25 C24 0.2(6) . . . . ?
Eu1 N2 C25 C24 175.5(3) . . . . ?
C21 N2 C25 C26 178.6(4) . . . . ?
Eu1 N2 C25 C26 -6.0(5) . . . . ?
C23 C24 C25 N2 0.0(6) . . . . ?
C23 C24 C25 C26 -178.5(4) . . . . ?
C35 N3 C31 C32 0.2(5) . . . . ?
Eu1 N3 C31 C32 178.8(2) . . . . ?
C35 N3 C31 Al1 -175.9(3) . . . . ?
Eu1 N3 C31 Al1 2.7(3) . . . . ?
N3 C31 C32 C33 -1.5(5) . . . . ?
Al1 C31 C32 C33 174.8(3) . . . . ?
C31 C32 C33 C34 1.6(6) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C31 N3 C35 C34 0.9(5) . . . . ?
Eu1 N3 C35 C34 -177.4(3) . . . . ?
C31 N3 C35 C36 -178.1(4) . . . . ?
Eu1 N3 C35 C36 3.5(5) . . . . ?
C33 C34 C35 N3 -0.8(6) . . . . ?
C33 C34 C35 C36 178.2(4) . . . . ?
C4S O1S C1S C2S -15.6(8) . . . . ?
Li1 O1S C1S C2S -166.2(6) . . . . ?
O1S C1S C2S C3S 20.2(9) . . . . ?
C1S C2S C3S C4S -17.7(10) . . . . ?
C2S C3S C4S O1S 8.9(10) . . . . ?
C1S O1S C4S C3S 3.8(8) . . . . ?
Li1 O1S C4S C3S 151.5(6) . . . . ?
C8S O2S C5S C6S 6.7(7) . . . . ?
Li1 O2S C5S C6S -151.9(5) . . . . ?
O2S C5S C6S C7S 14.1(8) . . . . ?
C5S C6S C7S C8S -28.3(7) . . . . ?
C5S O2S C8S C7S -25.1(6) . . . . ?
Li1 O2S C8S C7S 136.8(5) . . . . ?
C6S C7S C8S O2S 33.1(6) . . . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.099


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1587536'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2018-01-16 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         'C34 H28 Al2 Br6 Eu N6,2(C4 H8 O)'
_chemical_formula_sum            'C42 H44 Al2 Br6 Eu N6 O2'
_chemical_formula_weight         1350.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_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                   10.8508(2)
_cell_length_b                   10.9222(2)
_cell_length_c                   11.6496(3)
_cell_angle_alpha                92.2140(10)
_cell_angle_beta                 113.3580(10)
_cell_angle_gamma                108.4810(10)
_cell_volume                     1180.53(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7553
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             653
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.484
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12740
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.683
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5257
_reflns_number_gt                4181
_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       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL-2013
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5257
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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
Eu01 Eu 0.500000 0.500000 0.500000 0.02529(13) Uani 1 2 d S . P . .
Br2 Br 0.24455(7) 0.17373(6) 0.51009(6) 0.04151(18) Uani 1 1 d . . . . .
Br3 Br 0.65437(7) 0.50517(7) 0.26079(6) 0.04149(18) Uani 1 1 d . . . . .
Br1 Br 0.70784(7) 0.75007(6) 0.79974(6) 0.04357(19) Uani 1 1 d . . . . .
Al1 Al 0.22122(16) 0.65080(14) 0.32762(15) 0.0234(3) Uani 1 1 d . . . . .
N3 N 0.4397(5) 0.5837(4) 0.2706(4) 0.0255(9) Uani 1 1 d . . . . .
N2 N 0.2057(5) 0.3948(4) 0.4173(4) 0.0248(9) Uani 1 1 d . . . . .
N1 N 0.4731(5) 0.7310(4) 0.5796(4) 0.0261(9) Uani 1 1 d . . . . .
O1T O 0.2552(6) 0.9198(5) 0.9507(6) 0.0603(14) Uani 1 1 d . . . . .
C31 C 0.3348(6) 0.6374(5) 0.2302(5) 0.0258(10) Uani 1 1 d . . . . .
C12 C 0.3597(6) 0.8892(5) 0.5343(6) 0.0307(12) Uani 1 1 d . . . . .
H12 H 0.286922 0.916898 0.477822 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3104(6) 0.6896(5) 0.1180(5) 0.0304(12) Uani 1 1 d . . . . .
H32 H 0.239164 0.728366 0.089915 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0784(7) 0.3234(6) 0.3811(7) 0.0412(15) Uani 1 1 d . . . . .
H23 H -0.174947 0.301478 0.369969 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4904(6) 0.6299(5) 0.0895(5) 0.0308(12) Uani 1 1 d . . . . .
H34 H 0.545347 0.625098 0.044306 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3654(5) 0.7682(5) 0.4972(5) 0.0252(10) Uani 1 1 d . . . . .
C24 C -0.0024(6) 0.2424(5) 0.4303(6) 0.0352(13) Uani 1 1 d . . . . .
H24 H -0.044476 0.162756 0.453534 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4568(7) 0.9689(5) 0.6504(6) 0.0363(13) Uani 1 1 d . . . . .
H13 H 0.451175 1.050637 0.673476 0.044 Uiso 1 1 calc R U . . .
C1 C 0.0702(6) 0.7234(6) 0.2338(6) 0.0343(13) Uani 1 1 d . . . . .
H1A H 0.024522 0.736631 0.289439 0.041 Uiso 1 1 calc R U . . .
H1B H 0.118531 0.811052 0.219762 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5625(7) 0.9288(5) 0.7332(6) 0.0367(13) Uani 1 1 d . . . . .
H14 H 0.629999 0.979954 0.814971 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1326(6) 0.4754(5) 0.3677(5) 0.0265(11) Uani 1 1 d . . . . .
C22 C -0.0106(6) 0.4359(5) 0.3488(7) 0.0388(14) Uani 1 1 d . . . . .
H22 H -0.063749 0.489720 0.311733 0.047 Uiso 1 1 calc R U . . .
C2 C -0.0480(7) 0.6425(7) 0.1064(6) 0.0458(15) Uani 1 1 d . . . . .
H2A H -0.006403 0.637037 0.046378 0.069 Uiso 1 1 calc R U . . .
H2B H -0.119540 0.684252 0.073054 0.069 Uiso 1 1 calc R U . . .
H2C H -0.094612 0.553776 0.117371 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3858(7) 0.6866(5) 0.0472(6) 0.0360(13) Uani 1 1 d . . . . .
H33 H 0.366997 0.722279 -0.028329 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5103(6) 0.5810(5) 0.2006(5) 0.0272(11) Uani 1 1 d . . . . .
C15 C 0.5641(6) 0.8094(5) 0.6898(5) 0.0301(11) Uani 1 1 d . . . . .
C4T C 0.1061(8) 0.8905(7) 0.9108(7) 0.0468(15) Uani 1 1 d . . . . .
H4T1 H 0.081942 0.880588 0.984245 0.056 Uiso 1 1 calc R U . . .
H4T2 H 0.049480 0.807651 0.847218 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1364(6) 0.2830(5) 0.4438(5) 0.0291(11) Uani 1 1 d . . . . .
C3T C 0.0728(8) 1.0031(6) 0.8531(8) 0.0551(18) Uani 1 1 d . . . . .
H3T1 H -0.019804 0.971010 0.775638 0.066 Uiso 1 1 calc R U . . .
H3T2 H 0.067347 1.063965 0.914508 0.066 Uiso 1 1 calc R U . . .
C2T C 0.1944(10) 1.0696(8) 0.8209(10) 0.077(3) Uani 1 1 d . . . . .
H2T1 H 0.166519 1.043377 0.729189 0.093 Uiso 1 1 calc R U . . .
H2T2 H 0.224828 1.166288 0.841899 0.093 Uiso 1 1 calc R U . . .
C1T C 0.3111(11) 1.0254(11) 0.8993(12) 0.094(4) Uani 1 1 d . . . . .
H1T1 H 0.353427 0.997956 0.846332 0.112 Uiso 1 1 calc R U . . .
H1T2 H 0.387917 1.098502 0.968740 0.112 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
Eu01 N3 2.754(4) 2_666 ?
Eu01 N3 2.754(4) . ?
Eu01 N2 2.756(4) . ?
Eu01 N2 2.756(4) 2_666 ?
Eu01 N1 2.795(4) . ?
Eu01 N1 2.795(4) 2_666 ?
Br2 C25 1.908(5) . ?
Br3 C35 1.902(5) . ?
Br1 C15 1.901(6) . ?
Al1 C1 1.994(5) . ?
Al1 C31 2.010(5) . ?
Al1 C21 2.018(5) . ?
Al1 C11 2.019(6) . ?
N3 C35 1.328(7) . ?
N3 C31 1.371(6) . ?
N2 C25 1.335(7) . ?
N2 C21 1.363(6) . ?
N1 C15 1.315(7) . ?
N1 C11 1.376(7) . ?
O1T C1T 1.398(9) . ?
O1T C4T 1.415(8) . ?
C31 C32 1.409(7) . ?
C12 C13 1.377(9) . ?
C12 C11 1.402(7) . ?
C12 H12 0.9500 . ?
C32 C33 1.378(8) . ?
C32 H32 0.9500 . ?
C23 C22 1.369(8) . ?
C23 C24 1.385(9) . ?
C23 H23 0.9500 . ?
C34 C35 1.383(7) . ?
C34 C33 1.393(8) . ?
C34 H34 0.9500 . ?
C24 C25 1.369(8) . ?
C24 H24 0.9500 . ?
C13 C14 1.382(9) . ?
C13 H13 0.9500 . ?
C1 C2 1.517(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C14 C15 1.389(8) . ?
C14 H14 0.9500 . ?
C21 C22 1.395(7) . ?
C22 H22 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33 0.9500 . ?
C4T C3T 1.499(9) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C3T C2T 1.488(11) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C2T C1T 1.474(13) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Eu01 N3 180.0 2_666 . ?
N3 Eu01 N2 94.40(12) 2_666 . ?
N3 Eu01 N2 85.60(12) . . ?
N3 Eu01 N2 85.60(12) 2_666 2_666 ?
N3 Eu01 N2 94.40(12) . 2_666 ?
N2 Eu01 N2 180.0 . 2_666 ?
N3 Eu01 N1 95.88(12) 2_666 . ?
N3 Eu01 N1 84.12(12) . . ?
N2 Eu01 N1 84.16(12) . . ?
N2 Eu01 N1 95.84(12) 2_666 . ?
N3 Eu01 N1 84.12(12) 2_666 2_666 ?
N3 Eu01 N1 95.88(12) . 2_666 ?
N2 Eu01 N1 95.84(12) . 2_666 ?
N2 Eu01 N1 84.16(12) 2_666 2_666 ?
N1 Eu01 N1 180.0 . 2_666 ?
C1 Al1 C31 111.3(2) . . ?
C1 Al1 C21 110.6(2) . . ?
C31 Al1 C21 111.3(2) . . ?
C1 Al1 C11 111.5(2) . . ?
C31 Al1 C11 106.1(2) . . ?
C21 Al1 C11 105.8(2) . . ?
C35 N3 C31 118.4(4) . . ?
C35 N3 Eu01 124.1(3) . . ?
C31 N3 Eu01 117.4(3) . . ?
C25 N2 C21 118.4(4) . . ?
C25 N2 Eu01 124.2(3) . . ?
C21 N2 Eu01 116.1(3) . . ?
C15 N1 C11 118.6(4) . . ?
C15 N1 Eu01 122.6(3) . . ?
C11 N1 Eu01 118.7(3) . . ?
C1T O1T C4T 110.0(6) . . ?
N3 C31 C32 118.0(4) . . ?
N3 C31 Al1 122.9(4) . . ?
C32 C31 Al1 119.1(4) . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C33 C32 C31 122.6(5) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C35 C34 C33 116.7(5) . . ?
C35 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
N1 C11 C12 118.2(5) . . ?
N1 C11 Al1 120.3(4) . . ?
C12 C11 Al1 121.5(4) . . ?
C25 C24 C23 116.6(5) . . ?
C25 C24 H24 121.7 . . ?
C23 C24 H24 121.7 . . ?
C12 C13 C14 119.4(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C2 C1 Al1 117.0(4) . . ?
C2 C1 H1A 108.0 . . ?
Al1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
Al1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C13 C14 C15 116.1(6) . . ?
C13 C14 H14 122.0 . . ?
C15 C14 H14 122.0 . . ?
N2 C21 C22 117.5(5) . . ?
N2 C21 Al1 124.0(4) . . ?
C22 C21 Al1 118.4(4) . . ?
C23 C22 C21 123.3(5) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C32 C33 C34 118.2(5) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
N3 C35 C34 126.1(5) . . ?
N3 C35 Br3 116.7(4) . . ?
C34 C35 Br3 117.2(4) . . ?
N1 C15 C14 126.0(5) . . ?
N1 C15 Br1 116.2(4) . . ?
C14 C15 Br1 117.8(4) . . ?
O1T C4T C3T 106.8(5) . . ?
O1T C4T H4T1 110.4 . . ?
C3T C4T H4T1 110.4 . . ?
O1T C4T H4T2 110.4 . . ?
C3T C4T H4T2 110.4 . . ?
H4T1 C4T H4T2 108.6 . . ?
N2 C25 C24 125.9(5) . . ?
N2 C25 Br2 116.1(4) . . ?
C24 C25 Br2 117.9(4) . . ?
C2T C3T C4T 104.9(6) . . ?
C2T C3T H3T1 110.8 . . ?
C4T C3T H3T1 110.8 . . ?
C2T C3T H3T2 110.8 . . ?
C4T C3T H3T2 110.8 . . ?
H3T1 C3T H3T2 108.9 . . ?
C1T C2T C3T 105.0(6) . . ?
C1T C2T H2T1 110.8 . . ?
C3T C2T H2T1 110.8 . . ?
C1T C2T H2T2 110.8 . . ?
C3T C2T H2T2 110.8 . . ?
H2T1 C2T H2T2 108.8 . . ?
O1T C1T C2T 109.2(7) . . ?
O1T C1T H1T1 109.8 . . ?
C2T C1T H1T1 109.8 . . ?
O1T C1T H1T2 109.8 . . ?
C2T C1T H1T2 109.8 . . ?
H1T1 C1T H1T2 108.3 . . ?

_refine_diff_density_max         1.497
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.171


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1587535'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Al2 N6 Yb'
_chemical_formula_sum            'C40 H46 Al2 N6 Yb'
_chemical_formula_weight         837.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   11.732(2)
_cell_length_b                   19.517(3)
_cell_length_c                   16.296(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.376(6)
_cell_angle_gamma                90
_cell_volume                     3708.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    2393
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      22.03

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3110
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      199(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22486
_diffrn_reflns_av_unetI/netI     0.1582
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         24.971
_diffrn_reflns_theta_full        24.971
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6409
_reflns_number_gt                3590
_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 GIS'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_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)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6409
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_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
Yb1 Yb 0.29881(4) 0.80355(2) 0.17419(2) 0.03939(19) Uani 1 1 d . . . . .
Al1 Al 0.2323(3) 0.91230(17) 0.32731(17) 0.0388(9) Uani 1 1 d . . . . .
Al2 Al 0.3587(3) 0.69982(16) 0.01343(16) 0.0381(8) Uani 1 1 d . . . . .
C1 C 0.1938(10) 0.9749(5) 0.4152(6) 0.053(3) Uani 1 1 d . . . . .
H1A H 0.191228 1.021805 0.391890 0.064 Uiso 1 1 calc R U . . .
H1B H 0.114823 0.963648 0.426656 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2665(11) 0.9781(6) 0.4971(6) 0.061(4) Uani 1 1 d . . . . .
H2A H 0.279185 0.931645 0.519052 0.091 Uiso 1 1 calc R U . . .
H2B H 0.227274 1.005509 0.535857 0.091 Uiso 1 1 calc R U . . .
H2C H 0.340490 0.999274 0.489897 0.091 Uiso 1 1 calc R U . . .
C3 C 0.3978(9) 0.6437(5) -0.0791(6) 0.047(3) Uani 1 1 d . . . . .
H3A H 0.479202 0.653346 -0.085530 0.057 Uiso 1 1 calc R U . . .
H3B H 0.394142 0.595340 -0.061360 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3329(11) 0.6480(7) -0.1641(6) 0.074(4) Uani 1 1 d . . . . .
H4A H 0.259706 0.623712 -0.164576 0.110 Uiso 1 1 calc R U . . .
H4B H 0.378381 0.626938 -0.204273 0.110 Uiso 1 1 calc R U . . .
H4C H 0.318307 0.696174 -0.178728 0.110 Uiso 1 1 calc R U . . .
N1 N 0.4393(8) 0.8964(4) 0.2374(4) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.2582(8) 0.7600(5) 0.3153(4) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.1254(8) 0.8862(4) 0.1572(4) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.1572(8) 0.7154(4) 0.1088(5) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.4676(8) 0.7177(4) 0.1835(5) 0.041(2) Uani 1 1 d . . . . .
N6 N 0.3447(7) 0.8516(4) 0.0354(4) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.3852(9) 0.9354(5) 0.2915(5) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.4416(11) 0.9938(5) 0.3235(6) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.405665 1.022442 0.360127 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5471(11) 1.0105(6) 0.3033(6) 0.053(3) Uani 1 1 d . . . . .
H13 H 0.584545 1.050182 0.326934 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6010(10) 0.9710(6) 0.2493(6) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.674698 0.982604 0.234640 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5426(10) 0.9132(5) 0.2169(5) 0.039(3) Uani 1 1 d . . . . .
C16 C 0.5959(10) 0.8698(6) 0.1561(6) 0.054(3) Uani 1 1 d . . . . .
H16A H 0.673912 0.857283 0.178869 0.081 Uiso 1 1 calc R U . . .
H16B H 0.598584 0.895518 0.104712 0.081 Uiso 1 1 calc R U . . .
H16C H 0.550082 0.828198 0.144872 0.081 Uiso 1 1 calc R U . . .
C21 C 0.2345(9) 0.8135(5) 0.3632(6) 0.041(3) Uani 1 1 d . . . . .
C22 C 0.2116(10) 0.8001(6) 0.4436(6) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.195005 0.837001 0.478328 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2124(10) 0.7341(6) 0.4736(7) 0.057(4) Uani 1 1 d . . . . .
H23 H 0.198886 0.724905 0.528959 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2336(11) 0.6823(6) 0.4207(7) 0.057(4) Uani 1 1 d . . . . .
H24 H 0.232903 0.636117 0.439003 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2552(9) 0.6961(6) 0.3430(6) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.2782(13) 0.6372(6) 0.2871(7) 0.078(4) Uani 1 1 d . . . . .
H26A H 0.242248 0.646612 0.231026 0.117 Uiso 1 1 calc R U . . .
H26B H 0.246097 0.595004 0.307599 0.117 Uiso 1 1 calc R U . . .
H26C H 0.361108 0.631825 0.286334 0.117 Uiso 1 1 calc R U . . .
C31 C 0.1186(9) 0.9237(5) 0.2276(6) 0.041(3) Uani 1 1 d . . . . .
C32 C 0.0319(11) 0.9711(6) 0.2290(7) 0.060(4) Uani 1 1 d . . . . .
H32 H 0.026495 0.996429 0.278247 0.072 Uiso 1 1 calc R U . . .
C33 C -0.0461(11) 0.9830(7) 0.1627(7) 0.075(4) Uani 1 1 d . . . . .
H33 H -0.104228 1.016697 0.164388 0.090 Uiso 1 1 calc R U . . .
C34 C -0.0381(11) 0.9448(6) 0.0935(6) 0.064(4) Uani 1 1 d . . . . .
H34 H -0.092410 0.951739 0.046456 0.077 Uiso 1 1 calc R U . . .
C35 C 0.0459(10) 0.8969(5) 0.0900(6) 0.047(3) Uani 1 1 d . . . . .
C36 C 0.0559(11) 0.8569(6) 0.0145(6) 0.065(4) Uani 1 1 d . . . . .
H36A H 0.015190 0.813270 0.017600 0.098 Uiso 1 1 calc R U . . .
H36B H 0.137016 0.847964 0.009458 0.098 Uiso 1 1 calc R U . . .
H36C H 0.022172 0.882805 -0.033651 0.098 Uiso 1 1 calc R U . . .
C41 C 0.1984(9) 0.6872(5) 0.0415(5) 0.033(3) Uani 1 1 d . . . . .
C42 C 0.1246(10) 0.6471(5) -0.0100(6) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.152027 0.625061 -0.055957 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0135(10) 0.6388(6) 0.0038(6) 0.054(4) Uani 1 1 d . . . . .
H43 H -0.036791 0.612788 -0.033984 0.065 Uiso 1 1 calc R U . . .
C44 C -0.0271(10) 0.6675(5) 0.0719(6) 0.045(3) Uani 1 1 d . . . . .
H44 H -0.104040 0.660873 0.083289 0.054 Uiso 1 1 calc R U . . .
C45 C 0.0497(10) 0.7066(5) 0.1233(6) 0.042(3) Uani 1 1 d . . . . .
C46 C 0.0053(12) 0.7362(7) 0.1975(7) 0.076(4) Uani 1 1 d . . . . .
H46A H 0.039594 0.712023 0.246946 0.113 Uiso 1 1 calc R U . . .
H46B H -0.078269 0.731098 0.192683 0.113 Uiso 1 1 calc R U . . .
H46C H 0.025341 0.784872 0.201895 0.113 Uiso 1 1 calc R U . . .
C51 C 0.4693(10) 0.6788(5) 0.1137(5) 0.039(3) Uani 1 1 d . . . . .
C52 C 0.5469(10) 0.6273(6) 0.1110(6) 0.047(3) Uani 1 1 d . . . . .
H52 H 0.544450 0.599427 0.062994 0.057 Uiso 1 1 calc R U . . .
C53 C 0.6295(11) 0.6145(6) 0.1770(7) 0.066(4) Uani 1 1 d . . . . .
H53 H 0.684926 0.579360 0.174422 0.080 Uiso 1 1 calc R U . . .
C54 C 0.6282(11) 0.6547(6) 0.2463(6) 0.061(4) Uani 1 1 d . . . . .
H54 H 0.682991 0.647260 0.292861 0.073 Uiso 1 1 calc R U . . .
C55 C 0.5487(10) 0.7049(6) 0.2479(6) 0.042(3) Uani 1 1 d . . . . .
C56 C 0.5427(11) 0.7466(6) 0.3237(6) 0.066(4) Uani 1 1 d . . . . .
H56A H 0.535025 0.795181 0.308719 0.099 Uiso 1 1 calc R U . . .
H56B H 0.612880 0.739914 0.361421 0.099 Uiso 1 1 calc R U . . .
H56C H 0.476222 0.732296 0.350943 0.099 Uiso 1 1 calc R U . . .
C61 C 0.3767(9) 0.7998(5) -0.0128(5) 0.035(3) Uani 1 1 d . . . . .
C62 C 0.4239(10) 0.8151(6) -0.0848(6) 0.048(3) Uani 1 1 d . . . . .
H62 H 0.447783 0.779349 -0.118557 0.057 Uiso 1 1 calc R U . . .
C63 C 0.4360(12) 0.8825(7) -0.1069(6) 0.068(4) Uani 1 1 d . . . . .
H63 H 0.470156 0.893748 -0.155359 0.081 Uiso 1 1 calc R U . . .
C64 C 0.3988(11) 0.9329(6) -0.0591(7) 0.060(4) Uani 1 1 d . . . . .
H64 H 0.403628 0.979540 -0.075098 0.072 Uiso 1 1 calc R U . . .
C65 C 0.3542(9) 0.9162(6) 0.0123(6) 0.045(3) Uani 1 1 d . . . . .
C66 C 0.3147(11) 0.9731(5) 0.0645(7) 0.063(4) Uani 1 1 d . . . . .
H66A H 0.230758 0.973417 0.060111 0.094 Uiso 1 1 calc R U . . .
H66B H 0.342086 1.017092 0.045278 0.094 Uiso 1 1 calc R U . . .
H66C H 0.345656 0.965925 0.122262 0.094 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
Yb1 N4 2.542(8) . ?
Yb1 N2 2.546(7) . ?
Yb1 N6 2.560(8) . ?
Yb1 N1 2.585(8) . ?
Yb1 N5 2.585(9) . ?
Yb1 N3 2.587(9) . ?
Yb1 Al1 3.431(3) . ?
Yb1 Al2 3.444(3) . ?
Al1 C1 1.973(10) . ?
Al1 C31 1.996(9) . ?
Al1 C11 1.999(12) . ?
Al1 C21 2.015(10) . ?
Al2 C3 1.959(10) . ?
Al2 C41 2.000(11) . ?
Al2 C61 2.013(10) . ?
Al2 C51 2.013(9) . ?
C1 C2 1.503(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.508(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 C15 1.334(13) . ?
N1 C11 1.373(13) . ?
N2 C25 1.328(12) . ?
N2 C21 1.351(12) . ?
N3 C35 1.373(11) . ?
N3 C31 1.372(12) . ?
N4 C45 1.320(13) . ?
N4 C41 1.363(12) . ?
N5 C55 1.360(12) . ?
N5 C51 1.370(12) . ?
N6 C65 1.324(13) . ?
N6 C61 1.358(12) . ?
C11 C12 1.390(13) . ?
C12 C13 1.355(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.492(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.391(14) . ?
C22 C23 1.376(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.346(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.509(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.377(14) . ?
C32 C33 1.357(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.364(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.472(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.380(12) . ?
C42 C43 1.358(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.485(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.360(14) . ?
C52 C53 1.388(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.355(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.488(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.384(14) . ?
C62 C63 1.377(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.357(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.366(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.504(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
N4 Yb1 N2 88.5(3) . . ?
N4 Yb1 N6 94.0(3) . . ?
N2 Yb1 N6 177.5(3) . . ?
N4 Yb1 N1 178.0(2) . . ?
N2 Yb1 N1 92.8(3) . . ?
N6 Yb1 N1 84.7(3) . . ?
N4 Yb1 N5 92.7(3) . . ?
N2 Yb1 N5 87.1(3) . . ?
N6 Yb1 N5 93.1(3) . . ?
N1 Yb1 N5 88.9(3) . . ?
N4 Yb1 N3 84.7(3) . . ?
N2 Yb1 N3 94.7(3) . . ?
N6 Yb1 N3 85.2(3) . . ?
N1 Yb1 N3 93.7(3) . . ?
N5 Yb1 N3 176.8(2) . . ?
N4 Yb1 Al1 122.2(2) . . ?
N2 Yb1 Al1 57.9(2) . . ?
N6 Yb1 Al1 120.2(2) . . ?
N1 Yb1 Al1 57.5(2) . . ?
N5 Yb1 Al1 126.37(17) . . ?
N3 Yb1 Al1 56.81(17) . . ?
N4 Yb1 Al2 57.5(2) . . ?
N2 Yb1 Al2 124.4(2) . . ?
N6 Yb1 Al2 57.5(2) . . ?
N1 Yb1 Al2 122.7(2) . . ?
N5 Yb1 Al2 56.22(17) . . ?
N3 Yb1 Al2 120.62(17) . . ?
Al1 Yb1 Al2 177.17(7) . . ?
C1 Al1 C31 109.6(5) . . ?
C1 Al1 C11 110.9(5) . . ?
C31 Al1 C11 106.1(4) . . ?
C1 Al1 C21 112.2(5) . . ?
C31 Al1 C21 109.2(4) . . ?
C11 Al1 C21 108.5(4) . . ?
C1 Al1 Yb1 179.9(4) . . ?
C31 Al1 Yb1 70.3(3) . . ?
C11 Al1 Yb1 69.1(3) . . ?
C21 Al1 Yb1 67.8(3) . . ?
C3 Al2 C41 114.5(4) . . ?
C3 Al2 C61 109.8(4) . . ?
C41 Al2 C61 106.9(4) . . ?
C3 Al2 C51 109.0(5) . . ?
C41 Al2 C51 109.1(4) . . ?
C61 Al2 C51 107.3(4) . . ?
C3 Al2 Yb1 177.5(4) . . ?
C41 Al2 Yb1 67.8(3) . . ?
C61 Al2 Yb1 68.1(3) . . ?
C51 Al2 Yb1 70.7(3) . . ?
C2 C1 Al1 121.2(8) . . ?
C2 C1 H1A 107.0 . . ?
Al1 C1 H1A 107.0 . . ?
C2 C1 H1B 107.0 . . ?
Al1 C1 H1B 107.0 . . ?
H1A C1 H1B 106.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Al2 122.6(8) . . ?
C4 C3 H3A 106.7 . . ?
Al2 C3 H3A 106.7 . . ?
C4 C3 H3B 106.7 . . ?
Al2 C3 H3B 106.7 . . ?
H3A C3 H3B 106.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 N1 C11 121.4(9) . . ?
C15 N1 Yb1 129.1(7) . . ?
C11 N1 Yb1 109.0(7) . . ?
C25 N2 C21 121.0(8) . . ?
C25 N2 Yb1 129.4(6) . . ?
C21 N2 Yb1 109.6(6) . . ?
C35 N3 C31 119.3(9) . . ?
C35 N3 Yb1 129.6(7) . . ?
C31 N3 Yb1 111.2(6) . . ?
C45 N4 C41 121.5(9) . . ?
C45 N4 Yb1 127.3(7) . . ?
C41 N4 Yb1 109.7(7) . . ?
C55 N5 C51 117.8(9) . . ?
C55 N5 Yb1 129.1(7) . . ?
C51 N5 Yb1 113.1(6) . . ?
C65 N6 C61 120.4(9) . . ?
C65 N6 Yb1 129.3(7) . . ?
C61 N6 Yb1 109.7(6) . . ?
N1 C11 C12 117.5(11) . . ?
N1 C11 Al1 123.8(7) . . ?
C12 C11 Al1 118.7(9) . . ?
C13 C12 C11 121.1(12) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.1(11) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 117.1(12) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
N1 C15 C14 121.8(11) . . ?
N1 C15 C16 119.1(10) . . ?
C14 C15 C16 119.1(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C21 C22 118.2(9) . . ?
N2 C21 Al1 124.6(7) . . ?
C22 C21 Al1 117.2(8) . . ?
C23 C22 C21 121.1(11) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 117.4(10) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C25 C24 C23 120.8(11) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N2 C25 C24 121.5(10) . . ?
N2 C25 C26 119.8(9) . . ?
C24 C25 C26 118.7(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C31 C32 118.9(9) . . ?
N3 C31 Al1 121.7(8) . . ?
C32 C31 Al1 119.3(7) . . ?
C33 C32 C31 122.4(11) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 117.6(12) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C33 C34 C35 121.7(10) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 N3 120.1(9) . . ?
C34 C35 C36 121.5(9) . . ?
N3 C35 C36 118.4(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C41 C42 117.6(10) . . ?
N4 C41 Al2 124.1(7) . . ?
C42 C41 Al2 118.2(8) . . ?
C43 C42 C41 121.1(10) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.7(10) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 116.8(11) . . ?
C43 C44 H44 121.6 . . ?
C45 C44 H44 121.6 . . ?
N4 C45 C44 122.2(10) . . ?
N4 C45 C46 121.6(10) . . ?
C44 C45 C46 116.2(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C51 N5 120.6(9) . . ?
C52 C51 Al2 119.9(7) . . ?
N5 C51 Al2 119.6(8) . . ?
C51 C52 C53 121.3(10) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 117.6(12) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C55 C54 C53 119.9(10) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 N5 122.8(9) . . ?
C54 C55 C56 120.5(9) . . ?
N5 C55 C56 116.6(10) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C61 C62 119.4(10) . . ?
N6 C61 Al2 123.8(7) . . ?
C62 C61 Al2 116.7(8) . . ?
C63 C62 C61 119.4(11) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C62 119.6(11) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 119.6(11) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
N6 C65 C64 121.5(11) . . ?
N6 C65 C66 120.1(10) . . ?
C64 C65 C66 118.4(11) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

_refine_diff_density_max         1.372
_refine_diff_density_min         -3.152
_refine_diff_density_rms         0.163


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_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_compound_4LiI
_database_code_depnum_ccdc_archive 'CCDC 1587538'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2018-01-16 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         ' C40 H46 Al2 N6 Yb, 2(C12 H24 I Li O3)'
_chemical_formula_sum            'C64 H94 Al2 I2 Li2 N6 O6 Yb'
_chemical_formula_weight         1538.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6229(3)
_cell_length_b                   10.7281(4)
_cell_length_c                   17.8161(6)
_cell_angle_alpha                97.034(2)
_cell_angle_beta                 105.055(2)
_cell_angle_gamma                97.684(2)
_cell_volume                     1736.27(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9314
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      67.25

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    10.110
_shelx_estimated_absorpt_T_min   0.215
_shelx_estimated_absorpt_T_max   0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4266
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (SADABS) 
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         '30W microfocus sealed tube, Quazar optics'
_diffrn_measurement_device_type  'Bruker QUEST D8 CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23992
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         65.671
_diffrn_reflns_theta_full        65.671
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             5808
_reflns_number_gt                5219
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_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)+(0.0350P)²+8.6451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5808
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Yb1 Yb 0.000000 0.500000 0.500000 0.02303(11) Uani 1 2 d S . P . .
I1 I 0.62001(5) 0.74900(4) 0.92002(2) 0.05618(14) Uani 1 1 d . . . . .
Al1 Al 0.15947(14) 0.73634(12) 0.41776(8) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.3918(8) 0.7638(5) 1.0816(3) 0.090(2) Uani 1 1 d . . . . .
O1 O 0.2613(7) 0.5596(5) 0.9339(4) 0.094(2) Uani 1 1 d . . . . .
O2 O 0.2376(6) 0.8395(6) 0.9264(3) 0.0774(15) Uani 1 1 d . . . . .
C35 C 0.1142(6) 0.3361(4) 0.3435(3) 0.0317(11) Uani 1 1 d . . . . .
C34 C 0.1869(6) 0.3281(5) 0.2865(3) 0.0416(13) Uani 1 1 d . . . . .
H34 H 0.194070 0.246864 0.261180 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2490(7) 0.4364(6) 0.2660(4) 0.0502(16) Uani 1 1 d . . . . .
H33 H 0.299692 0.431677 0.226869 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2360(6) 0.5531(5) 0.3038(3) 0.0392(13) Uani 1 1 d . . . . .
H32 H 0.277728 0.629182 0.289894 0.047 Uiso 1 1 calc R U . . .
C31 C 0.1629(5) 0.5613(4) 0.3619(3) 0.0253(10) Uani 1 1 d . . . . .
C21 C 0.2791(5) 0.7456(4) 0.5295(3) 0.0240(9) Uani 1 1 d . . . . .
C25 C 0.3140(5) 0.6743(5) 0.6513(3) 0.0309(11) Uani 1 1 d . . . . .
C24 C 0.4437(6) 0.7602(5) 0.6832(3) 0.0371(12) Uani 1 1 d . . . . .
H24 H 0.498047 0.764179 0.736458 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4926(6) 0.8390(5) 0.6374(3) 0.0364(12) Uani 1 1 d . . . . .
H23 H 0.581883 0.897508 0.658130 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4111(5) 0.8323(4) 0.5611(3) 0.0300(11) Uani 1 1 d . . . . .
H22 H 0.444258 0.887133 0.528937 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2624(7) 0.5862(6) 0.7019(3) 0.0472(15) Uani 1 1 d . . . . .
H26A H 0.161141 0.592504 0.700424 0.071 Uiso 1 1 calc R U . . .
H26B H 0.324624 0.610366 0.756269 0.071 Uiso 1 1 calc R U . . .
H26C H 0.267942 0.498255 0.681829 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2421(5) 0.8745(4) 0.3683(3) 0.0294(10) Uani 1 1 d . . . . .
H1A H 0.248571 0.957199 0.401663 0.035 Uiso 1 1 calc R U . . .
H1B H 0.342993 0.863760 0.369041 0.035 Uiso 1 1 calc R U . . .
C2 C 0.1590(6) 0.8822(5) 0.2842(3) 0.0410(13) Uani 1 1 d . . . . .
H2A H 0.156313 0.802968 0.249624 0.062 Uiso 1 1 calc R U . . .
H2B H 0.208232 0.954297 0.266620 0.062 Uiso 1 1 calc R U . . .
H2C H 0.059062 0.894142 0.282351 0.062 Uiso 1 1 calc R U . . .
C11 C -0.0435(5) 0.7595(4) 0.4222(3) 0.0249(9) Uani 1 1 d . . . . .
C15 C -0.2716(5) 0.6952(5) 0.4434(3) 0.0296(10) Uani 1 1 d . . . . .
C16 C -0.3763(6) 0.5956(6) 0.4633(4) 0.0472(15) Uani 1 1 d . . . . .
H16A H -0.448163 0.550114 0.414716 0.071 Uiso 1 1 calc R U . . .
H16B H -0.426811 0.636925 0.497954 0.071 Uiso 1 1 calc R U . . .
H16C H -0.322090 0.535006 0.490093 0.071 Uiso 1 1 calc R U . . .
C14 C -0.3150(6) 0.8095(6) 0.4281(4) 0.0420(13) Uani 1 1 d . . . . .
H14 H -0.409381 0.824309 0.429705 0.050 Uiso 1 1 calc R U . . .
C13 C -0.2200(6) 0.9015(5) 0.4104(4) 0.0450(14) Uani 1 1 d . . . . .
H13 H -0.246686 0.981274 0.400367 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0860(6) 0.8751(5) 0.4075(3) 0.0379(12) Uani 1 1 d . . . . .
H12 H -0.019793 0.937811 0.395140 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0454(7) 0.2166(5) 0.3654(4) 0.0477(15) Uani 1 1 d . . . . .
H36A H -0.018631 0.238328 0.397930 0.072 Uiso 1 1 calc R U . . .
H36B H 0.122064 0.175472 0.395142 0.072 Uiso 1 1 calc R U . . .
H36C H -0.012039 0.158097 0.317435 0.072 Uiso 1 1 calc R U . . .
C73 C 0.5064(16) 0.8756(12) 1.2095(6) 0.130(5) Uani 1 1 d . . . . .
H73A H 0.606350 0.925269 1.222393 0.156 Uiso 1 1 calc R U . . .
H73B H 0.457726 0.908134 1.248608 0.156 Uiso 1 1 calc R U . . .
C74 C 0.421(2) 0.8839(11) 1.1283(7) 0.200(9) Uani 1 1 d . . . . .
H74A H 0.328606 0.913497 1.129441 0.241 Uiso 1 1 calc R U . . .
H74B H 0.477852 0.946060 1.105909 0.241 Uiso 1 1 calc R U . . .
C51 C 0.2985(10) 0.4525(7) 0.8923(5) 0.071(2) Uani 1 1 d . . . . .
H51A H 0.357127 0.404707 0.929221 0.085 Uiso 1 1 calc R U . . .
H51B H 0.353974 0.479352 0.855699 0.085 Uiso 1 1 calc R U . . .
C52 C 0.1537(13) 0.3744(11) 0.8486(7) 0.126(5) Uani 1 1 d . . . . .
H52A H 0.116895 0.399912 0.796473 0.152 Uiso 1 1 calc R U . . .
H52B H 0.160308 0.282645 0.840815 0.152 Uiso 1 1 calc R U . . .
C53 C 0.0598(12) 0.4000(11) 0.8977(7) 0.117(4) Uani 1 1 d . . . . .
H53A H -0.040304 0.401823 0.865331 0.140 Uiso 1 1 calc R U . . .
H53B H 0.055112 0.334621 0.932097 0.140 Uiso 1 1 calc R U . . .
C54 C 0.1266(15) 0.5218(14) 0.9430(12) 0.219(11) Uani 1 1 d . . . . .
H54A H 0.063644 0.585068 0.926639 0.263 Uiso 1 1 calc R U . . .
H54B H 0.135828 0.518423 0.999365 0.263 Uiso 1 1 calc R U . . .
C72 C 0.5102(11) 0.7420(11) 1.2085(6) 0.100(3) Uani 1 1 d . . . . .
H72A H 0.490741 0.714500 1.256419 0.120 Uiso 1 1 calc R U . . .
H72B H 0.606430 0.722555 1.205315 0.120 Uiso 1 1 calc R U . . .
C71 C 0.3907(10) 0.6772(10) 1.1356(5) 0.086(3) Uani 1 1 d . . . . .
H71A H 0.411878 0.594163 1.114655 0.103 Uiso 1 1 calc R U . . .
H71B H 0.294951 0.663049 1.146935 0.103 Uiso 1 1 calc R U . . .
C64 C 0.1294(14) 0.8879(13) 0.9569(9) 0.136(5) Uani 1 1 d . . . . .
H64A H 0.174505 0.935034 1.011120 0.163 Uiso 1 1 calc R U . . .
H64B H 0.054018 0.816776 0.958795 0.163 Uiso 1 1 calc R U . . .
C63 C 0.0635(12) 0.9724(12) 0.9060(8) 0.129(5) Uani 1 1 d . . . . .
H63A H 0.068178 1.056986 0.936732 0.155 Uiso 1 1 calc R U . . .
H63B H -0.039936 0.936080 0.878273 0.155 Uiso 1 1 calc R U . . .
C62 C 0.1502(19) 0.9823(15) 0.8503(7) 0.170(7) Uani 1 1 d . . . . .
H62A H 0.226036 1.060090 0.867204 0.204 Uiso 1 1 calc R U . . .
H62B H 0.087570 0.984544 0.796906 0.204 Uiso 1 1 calc R U . . .
C61 C 0.2176(16) 0.8659(14) 0.8514(7) 0.143(6) Uani 1 1 d . . . . .
H61A H 0.152367 0.794232 0.812470 0.171 Uiso 1 1 calc R U . . .
H61B H 0.312231 0.881194 0.838851 0.171 Uiso 1 1 calc R U . . .
Li1 Li 0.3715(14) 0.7294(11) 0.9689(7) 0.059(3) Uani 1 1 d . . . . .
N3 N 0.1028(4) 0.4507(4) 0.3820(2) 0.0279(9) Uani 1 1 d . . . . .
N2 N 0.2331(4) 0.6663(4) 0.5765(2) 0.0265(8) Uani 1 1 d . . . . .
N1 N -0.1394(4) 0.6695(4) 0.4418(2) 0.0253(8) 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
Yb1 N1 2.564(4) . ?
Yb1 N1 2.564(4) 2_566 ?
Yb1 N3 2.575(4) . ?
Yb1 N3 2.575(4) 2_566 ?
Yb1 N2 2.611(4) . ?
Yb1 N2 2.611(4) 2_566 ?
Yb1 Al1 3.4594(12) 2_566 ?
Yb1 Al1 3.4595(12) . ?
I1 Li1 2.741(12) . ?
Al1 C1 1.994(5) . ?
Al1 C21 2.007(5) . ?
Al1 C11 2.022(5) . ?
Al1 C31 2.023(5) . ?
O3 C74 1.397(11) . ?
O3 C71 1.418(9) . ?
O3 Li1 1.949(13) . ?
O1 C54 1.362(12) . ?
O1 C51 1.427(9) . ?
O1 Li1 1.922(13) . ?
O2 C61 1.370(12) . ?
O2 C64 1.422(11) . ?
O2 Li1 1.936(13) . ?
C35 N3 1.364(6) . ?
C35 C34 1.376(7) . ?
C35 C36 1.505(7) . ?
C34 C33 1.368(8) . ?
C34 H34 0.9500 . ?
C33 C32 1.384(8) . ?
C33 H33 0.9500 . ?
C32 C31 1.395(7) . ?
C32 H32 0.9500 . ?
C31 N3 1.378(6) . ?
C21 N2 1.374(6) . ?
C21 C22 1.407(7) . ?
C25 N2 1.344(6) . ?
C25 C24 1.388(7) . ?
C25 C26 1.505(7) . ?
C24 C23 1.365(7) . ?
C24 H24 0.9500 . ?
C23 C22 1.370(7) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1 C2 1.521(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 N1 1.385(6) . ?
C11 C12 1.389(7) . ?
C15 N1 1.344(6) . ?
C15 C14 1.382(7) . ?
C15 C16 1.508(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 C13 1.377(8) . ?
C14 H14 0.9500 . ?
C13 C12 1.369(7) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C73 C72 1.437(14) . ?
C73 C74 1.486(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C51 C52 1.488(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.441(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.421(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C72 C71 1.512(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C64 C63 1.450(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C63 C62 1.459(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C62 C61 1.482(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 N1 180.0 . 2_566 ?
N1 Yb1 N3 94.42(12) . . ?
N1 Yb1 N3 85.58(12) 2_566 . ?
N1 Yb1 N3 85.58(12) . 2_566 ?
N1 Yb1 N3 94.42(12) 2_566 2_566 ?
N3 Yb1 N3 180.00(14) . 2_566 ?
N1 Yb1 N2 93.43(12) . . ?
N1 Yb1 N2 86.56(12) 2_566 . ?
N3 Yb1 N2 92.10(12) . . ?
N3 Yb1 N2 87.90(12) 2_566 . ?
N1 Yb1 N2 86.57(12) . 2_566 ?
N1 Yb1 N2 93.44(12) 2_566 2_566 ?
N3 Yb1 N2 87.90(12) . 2_566 ?
N3 Yb1 N2 92.10(12) 2_566 2_566 ?
N2 Yb1 N2 180.00(19) . 2_566 ?
N1 Yb1 Al1 122.04(8) . 2_566 ?
N1 Yb1 Al1 57.96(8) 2_566 2_566 ?
N3 Yb1 Al1 122.63(9) . 2_566 ?
N3 Yb1 Al1 57.37(9) 2_566 2_566 ?
N2 Yb1 Al1 123.99(9) . 2_566 ?
N2 Yb1 Al1 56.01(9) 2_566 2_566 ?
N1 Yb1 Al1 57.96(8) . . ?
N1 Yb1 Al1 122.04(8) 2_566 . ?
N3 Yb1 Al1 57.37(9) . . ?
N3 Yb1 Al1 122.63(9) 2_566 . ?
N2 Yb1 Al1 56.01(9) . . ?
N2 Yb1 Al1 123.99(9) 2_566 . ?
Al1 Yb1 Al1 180.00(3) 2_566 . ?
C1 Al1 C21 110.9(2) . . ?
C1 Al1 C11 109.47(19) . . ?
C21 Al1 C11 106.51(19) . . ?
C1 Al1 C31 111.8(2) . . ?
C21 Al1 C31 105.59(18) . . ?
C11 Al1 C31 112.40(19) . . ?
C1 Al1 Yb1 177.31(15) . . ?
C21 Al1 Yb1 70.96(13) . . ?
C11 Al1 Yb1 67.96(13) . . ?
C31 Al1 Yb1 69.10(13) . . ?
C74 O3 C71 104.3(8) . . ?
C74 O3 Li1 126.2(8) . . ?
C71 O3 Li1 129.4(6) . . ?
C54 O1 C51 107.2(7) . . ?
C54 O1 Li1 124.4(7) . . ?
C51 O1 Li1 128.3(6) . . ?
C61 O2 C64 107.8(8) . . ?
C61 O2 Li1 122.1(6) . . ?
C64 O2 Li1 129.3(7) . . ?
N3 C35 C34 121.8(5) . . ?
N3 C35 C36 118.1(4) . . ?
C34 C35 C36 120.1(5) . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C33 C32 118.4(5) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
N3 C31 C32 119.1(4) . . ?
N3 C31 Al1 122.5(3) . . ?
C32 C31 Al1 118.3(3) . . ?
N2 C21 C22 118.8(4) . . ?
N2 C21 Al1 120.2(3) . . ?
C22 C21 Al1 121.0(3) . . ?
N2 C25 C24 122.2(4) . . ?
N2 C25 C26 118.7(4) . . ?
C24 C25 C26 119.1(5) . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 Al1 116.7(3) . . ?
C2 C1 H1A 108.1 . . ?
Al1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Al1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C11 C12 118.5(4) . . ?
N1 C11 Al1 123.9(3) . . ?
C12 C11 Al1 117.5(3) . . ?
N1 C15 C14 122.6(4) . . ?
N1 C15 C16 118.6(4) . . ?
C14 C15 C16 118.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C12 C13 C14 118.2(5) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C72 C73 C74 104.5(9) . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73B 110.9 . . ?
C74 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
O3 C74 C73 109.2(9) . . ?
O3 C74 H74A 109.8 . . ?
C73 C74 H74A 109.8 . . ?
O3 C74 H74B 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
O1 C51 C52 103.2(8) . . ?
O1 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
O1 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C53 C52 C51 104.8(8) . . ?
C53 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
C53 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 104.0(9) . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O1 C54 C53 111.6(10) . . ?
O1 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
O1 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C73 C72 C71 104.3(9) . . ?
C73 C72 H72A 110.9 . . ?
C71 C72 H72A 110.9 . . ?
C73 C72 H72B 110.9 . . ?
C71 C72 H72B 110.9 . . ?
H72A C72 H72B 108.9 . . ?
O3 C71 C72 104.0(8) . . ?
O3 C71 H71A 111.0 . . ?
C72 C71 H71A 111.0 . . ?
O3 C71 H71B 111.0 . . ?
C72 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
O2 C64 C63 108.4(10) . . ?
O2 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O2 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C64 C63 C62 104.5(9) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C63 C62 C61 104.2(12) . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
O2 C61 C62 105.4(9) . . ?
O2 C61 H61A 110.7 . . ?
C62 C61 H61A 110.7 . . ?
O2 C61 H61B 110.7 . . ?
C62 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
O1 Li1 O2 104.8(7) . . ?
O1 Li1 O3 105.0(6) . . ?
O2 Li1 O3 103.0(6) . . ?
O1 Li1 I1 109.9(5) . . ?
O2 Li1 I1 114.4(5) . . ?
O3 Li1 I1 118.4(6) . . ?
C35 N3 C31 119.1(4) . . ?
C35 N3 Yb1 129.7(3) . . ?
C31 N3 Yb1 111.0(3) . . ?
C25 N2 C21 119.4(4) . . ?
C25 N2 Yb1 127.7(3) . . ?
C21 N2 Yb1 112.6(3) . . ?
C15 N1 C11 119.0(4) . . ?
C15 N1 Yb1 130.4(3) . . ?
C11 N1 Yb1 109.0(3) . . ?

_refine_diff_density_max         1.407
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.105


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
