#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:08:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7045315
loop_
_publ_author_name
'García-Rodríguez, Raúl'
'Kopf, Sara'
'Wright, Dominic S.'
_publ_section_title
;
 Modifying the donor properties of tris(pyridyl)aluminates in
 lanthanide(ii) sandwich compounds.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2232
_journal_page_last               2239
_journal_paper_doi               10.1039/c7dt04657j
_journal_volume                  47
_journal_year                    2018
_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
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-24 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.034(2)
_cell_angle_beta                 105.055(2)
_cell_angle_gamma                97.684(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6229(3)
_cell_length_b                   10.7281(4)
_cell_length_c                   17.8161(6)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      67.25
_cell_measurement_theta_min      4.22
_cell_volume                     1736.27(11)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker QUEST D8 CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         '30W microfocus sealed tube, Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23992
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        65.671
_diffrn_reflns_theta_max         65.671
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    10.110
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (SADABS) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/hexane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²+8.6451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5219
_reflns_number_total             5808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04657j2.cif
_cod_data_source_block           compound_4LiI
_cod_depositor_comments
'Adding full bibliography for 7045310--7045315.cif.'
_cod_original_cell_volume        1736.27(10)
_cod_database_code               7045315
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.431
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
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 . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
