#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:49:56 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711415.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_7711415
loop_
_publ_author_name
'Zhu, Xiancui'
'He, Jinqiang'
'Yang, Yuanqing'
'Zhou, Shuangliu'
'Wei, Yun'
'Wang, Shaowu'
_publ_section_title
;
 Synthesis of rare-earth metal complexes with a morpholine-functionalized
 β-diketiminato ligand and their catalytic activities towards C-O and C-N
 bond formation.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13227
_journal_page_last               13235
_journal_paper_doi               10.1039/d2dt02053j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C31 H52 Cl3 Li N3 O3 Yb'
_chemical_formula_sum            'C31 H52 Cl3 Li N3 O3 Yb'
_chemical_formula_weight         801.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2c79pm
_audit_creation_date             2021-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.943(5)
_cell_angle_beta                 94.042(6)
_cell_angle_gamma                116.603(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9753(17)
_cell_length_b                   11.5275(16)
_cell_length_c                   17.147(3)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.457
_cell_measurement_theta_min      2.929
_cell_volume                     1842.4(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23047
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.138
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0982 before and 0.0485 after correction. The Ratio of minimum to maximum transmission is 0.4922. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+3.7886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6572
_reflns_number_total             7900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02053j2.cif
_cod_data_source_block           1Yb
_cod_original_cell_volume        1842.3(5)
_cod_database_code               7711415
_shelx_shelxl_version_number     2018/3
_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_max   0.606
_shelx_estimated_absorpt_t_min   0.579
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27A-C26A = C26A-C25A
 1.54 with sigma of 0.02
 C26A-C25A = C25A-C24A
 1.54 with sigma of 0.02
 C27A-O2 = O2-C24A
 1.43 with sigma of 0.02
 C24-O2 = O2-C27
 1.43 with sigma of 0.02
 C24-C25 = C25-C26
 1.54 with sigma of 0.02
 C27-C26 = C26-C25
 1.54 with sigma of 0.02
 C27A-C25A
 2.515 with sigma of 0.04
 C26A-C24A
 2.515 with sigma of 0.04
 C27A-C24A
 2.336 with sigma of 0.04
 C24-C27
 2.336 with sigma of 0.04
 C24-C26
 2.515 with sigma of 0.04
 C27-C25
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C27A \\sim C26A \\sim C25A
\\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O2, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, C27A, C26A, C25A, C24A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=
 Sof(H25C)=Sof(H25D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C27A(H27C,H27D), C26A(H26C,H26D), C25A(H25C,H25D), C24A(H24C,H24D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.65044(2) 0.50615(2) 0.77522(2) 0.03798(7) Uani 1 1 d . . . . .
Cl3 Cl 0.46572(16) 0.57200(15) 0.72551(8) 0.0619(4) Uani 1 1 d . . . . .
Cl2 Cl 0.48850(14) 0.42683(13) 0.87672(8) 0.0543(3) Uani 1 1 d . . . . .
Cl1 Cl 0.82416(14) 0.45783(13) 0.84781(8) 0.0586(3) Uani 1 1 d . . . . .
O2 O 0.1568(5) 0.3470(5) 0.7796(4) 0.1032(15) Uani 1 1 d D U . . .
O3 O 0.3203(5) 0.6384(5) 0.8955(3) 0.0814(13) Uani 1 1 d . . . . .
O1 O 0.8199(5) 0.8434(4) 1.0357(2) 0.0894(15) Uani 1 1 d . . . . .
N1 N 0.5795(4) 0.3244(3) 0.6578(2) 0.0348(8) Uani 1 1 d . . . . .
N2 N 0.8144(4) 0.6147(3) 0.7053(2) 0.0467(10) Uani 1 1 d . . . . .
N3 N 0.7829(5) 0.7623(4) 0.8586(2) 0.0539(11) Uani 1 1 d . . . . .
C9 C 0.4374(5) 0.2124(4) 0.6344(2) 0.0385(10) Uani 1 1 d . . . . .
C4 C 0.3431(5) 0.2067(4) 0.5716(3) 0.0453(11) Uani 1 1 d . . . . .
C5 C 0.2119(5) 0.0929(5) 0.5450(3) 0.0609(15) Uani 1 1 d . . . . .
H5 H 0.149084 0.087230 0.503047 0.073 Uiso 1 1 calc R . . . .
C6 C 0.1728(6) -0.0110(5) 0.5790(4) 0.0671(16) Uani 1 1 d . . . . .
H6 H 0.085527 -0.087629 0.558953 0.080 Uiso 1 1 calc R . . . .
C7 C 0.2629(6) -0.0014(5) 0.6426(3) 0.0614(15) Uani 1 1 d . . . . .
H7 H 0.234084 -0.070699 0.666974 0.074 Uiso 1 1 calc R . . . .
C8 C 0.3969(5) 0.1094(4) 0.6721(3) 0.0456(11) Uani 1 1 d . . . . .
C3 C 0.3799(6) 0.3158(5) 0.5290(3) 0.0587(15) Uani 1 1 d . . . . .
H3 H 0.467035 0.395100 0.561746 0.070 Uiso 1 1 calc R . . . .
C1 C 0.4061(9) 0.2683(8) 0.4429(4) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.486870 0.256000 0.447921 0.152 Uiso 1 1 calc GR . . . .
H1B H 0.420969 0.335685 0.415611 0.152 Uiso 1 1 calc GR . . . .
H1C H 0.326666 0.183508 0.411505 0.152 Uiso 1 1 calc GR . . . .
C2 C 0.2712(7) 0.3623(7) 0.5234(4) 0.089(2) Uani 1 1 d . . . . .
H2A H 0.185418 0.287797 0.489377 0.133 Uiso 1 1 calc GR . . . .
H2B H 0.303036 0.435903 0.499995 0.133 Uiso 1 1 calc GR . . . .
H2C H 0.256365 0.392688 0.577392 0.133 Uiso 1 1 calc GR . . . .
C10 C 0.4903(6) 0.1096(5) 0.7416(3) 0.0616(15) Uani 1 1 d . . . . .
H10 H 0.572455 0.200069 0.761699 0.074 Uiso 1 1 calc R . . . .
C11 C 0.5401(9) 0.0051(9) 0.7123(5) 0.111(3) Uani 1 1 d . . . . .
H11A H 0.461027 -0.084232 0.690448 0.167 Uiso 1 1 calc GR . . . .
H11B H 0.598382 0.007275 0.757628 0.167 Uiso 1 1 calc GR . . . .
H11C H 0.592019 0.026693 0.670305 0.167 Uiso 1 1 calc GR . . . .
C12 C 0.4201(8) 0.0813(6) 0.8133(4) 0.088(2) Uani 1 1 d . . . . .
H12A H 0.385176 0.144030 0.831003 0.132 Uiso 1 1 calc GR . . . .
H12B H 0.486526 0.092312 0.857791 0.132 Uiso 1 1 calc GR . . . .
H12C H 0.344441 -0.010260 0.796299 0.132 Uiso 1 1 calc GR . . . .
C13 C 0.6271(6) 0.1737(5) 0.5486(4) 0.0701(17) Uani 1 1 d . . . . .
H13A H 0.655552 0.121057 0.573417 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.672458 0.189896 0.503535 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.527993 0.124563 0.528968 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.6671(5) 0.3095(4) 0.6121(3) 0.0453(11) Uani 1 1 d . . . . .
C15 C 0.8025(5) 0.4120(5) 0.6162(3) 0.0500(12) Uani 1 1 d . . . . .
H15 H 0.856934 0.381446 0.587821 0.060 Uiso 1 1 calc R . . . .
C16 C 0.8687(5) 0.5526(5) 0.6562(3) 0.0488(12) Uani 1 1 d . . . . .
C17 C 1.0097(6) 0.6329(6) 0.6362(4) 0.0692(16) Uani 1 1 d . . . . .
H17A H 1.004391 0.692497 0.607031 0.104 Uiso 1 1 calc GR . . . .
H17B H 1.035261 0.571069 0.602669 0.104 Uiso 1 1 calc GR . . . .
H17C H 1.078449 0.685948 0.686193 0.104 Uiso 1 1 calc GR . . . .
C18 C 0.8919(7) 0.7644(5) 0.7355(3) 0.0688(18) Uani 1 1 d . . . . .
H18A H 0.903614 0.800300 0.689211 0.083 Uiso 1 1 calc R . . . .
H18B H 0.983634 0.793873 0.766316 0.083 Uiso 1 1 calc R . . . .
C19 C 0.8152(8) 0.8194(5) 0.7896(4) 0.0766(19) Uani 1 1 d . . . . .
H19A H 0.871242 0.917661 0.811560 0.092 Uiso 1 1 calc R . . . .
H19B H 0.728910 0.799603 0.756417 0.092 Uiso 1 1 calc R . . . .
C20 C 0.9135(6) 0.8018(5) 0.9152(4) 0.0697(17) Uani 1 1 d . . . . .
H20A H 0.958626 0.751848 0.889026 0.084 Uiso 1 1 calc R . . . .
H20B H 0.976296 0.898220 0.926113 0.084 Uiso 1 1 calc R . . . .
C21 C 0.8863(8) 0.7735(7) 0.9939(4) 0.086(2) Uani 1 1 d . . . . .
H21A H 0.827935 0.676301 0.983088 0.103 Uiso 1 1 calc R . . . .
H21B H 0.973821 0.800553 1.028881 0.103 Uiso 1 1 calc R . . . .
C22 C 0.6903(7) 0.7973(7) 0.9854(4) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.642096 0.842233 1.013513 0.098 Uiso 1 1 calc R . . . .
H22B H 0.633879 0.700086 0.975498 0.098 Uiso 1 1 calc R . . . .
C23 C 0.7072(7) 0.8259(6) 0.9047(4) 0.0753(18) Uani 1 1 d . . . . .
H23A H 0.616001 0.791750 0.871457 0.090 Uiso 1 1 calc R . . . .
H23B H 0.757794 0.923696 0.914639 0.090 Uiso 1 1 calc R . . . .
C24 C 0.1294(12) 0.2089(10) 0.7557(9) 0.103(3) Uani 0.688(11) 1 d D U P A 1
H24A H 0.146321 0.182430 0.803230 0.124 Uiso 0.688(11) 1 calc R . P A 1
H24B H 0.187348 0.195529 0.718134 0.124 Uiso 0.688(11) 1 calc R . P A 1
C25 C -0.0226(11) 0.1283(11) 0.7141(9) 0.115(3) Uani 0.688(11) 1 d D U P A 1
H25A H -0.042973 0.043338 0.673927 0.138 Uiso 0.688(11) 1 calc R . P A 1
H25B H -0.082116 0.109170 0.753642 0.138 Uiso 0.688(11) 1 calc R . P A 1
C26 C -0.0379(16) 0.2206(12) 0.6754(9) 0.128(3) Uani 0.688(11) 1 d D U P A 1
H26A H -0.134524 0.199575 0.663677 0.153 Uiso 0.688(11) 1 calc R . P A 1
H26B H -0.003939 0.216035 0.624561 0.153 Uiso 0.688(11) 1 calc R . P A 1
C27 C 0.0538(13) 0.3659(12) 0.7408(10) 0.122(3) Uani 0.688(11) 1 d D U P A 1
H27A H 0.093090 0.436670 0.714663 0.147 Uiso 0.688(11) 1 calc R . P A 1
H27B H 0.000614 0.388041 0.778963 0.147 Uiso 0.688(11) 1 calc R . P A 1
C28 C 0.2709(9) 0.6243(8) 0.9694(4) 0.093(2) Uani 1 1 d . . . . .
H28A H 0.345430 0.641855 1.012096 0.111 Uiso 1 1 calc R . . . .
H28B H 0.195735 0.532635 0.960007 0.111 Uiso 1 1 calc R . . . .
C29 C 0.2211(10) 0.7240(9) 0.9941(5) 0.110(3) Uani 1 1 d . . . . .
H29A H 0.258245 0.775736 1.051801 0.132 Uiso 1 1 calc R . . . .
H29B H 0.120248 0.679175 0.984386 0.132 Uiso 1 1 calc R . . . .
C30 C 0.2736(12) 0.8131(10) 0.9420(7) 0.139(4) Uani 1 1 d . . . . .
H30A H 0.205346 0.838954 0.925440 0.167 Uiso 1 1 calc R . . . .
H30B H 0.358986 0.895212 0.971814 0.167 Uiso 1 1 calc R . . . .
C31 C 0.2985(12) 0.7392(9) 0.8724(6) 0.127(4) Uani 1 1 d . . . . .
H31A H 0.379953 0.799238 0.855576 0.152 Uiso 1 1 calc R . . . .
H31B H 0.219174 0.696676 0.827099 0.152 Uiso 1 1 calc R . . . .
Li1 Li 0.3381(11) 0.4959(10) 0.8243(7) 0.069(3) Uani 1 1 d . . . . .
C27A C 0.085(2) 0.218(2) 0.793(2) 0.117(3) Uani 0.312(11) 1 d D U P A 2
H27C H 0.119483 0.223140 0.848045 0.140 Uiso 0.312(11) 1 calc R . P A 2
H27D H 0.095620 0.149412 0.753650 0.140 Uiso 0.312(11) 1 calc R . P A 2
C26A C -0.066(2) 0.186(3) 0.7824(19) 0.123(4) Uani 0.312(11) 1 d D U P A 2
H26C H -0.126674 0.089792 0.773917 0.148 Uiso 0.312(11) 1 calc R . P A 2
H26D H -0.081675 0.238879 0.829832 0.148 Uiso 0.312(11) 1 calc R . P A 2
C25A C -0.088(2) 0.224(3) 0.709(2) 0.123(4) Uani 0.312(11) 1 d D U P A 2
H25C H -0.147999 0.266222 0.714379 0.148 Uiso 0.312(11) 1 calc R . P A 2
H25D H -0.130072 0.145416 0.659888 0.148 Uiso 0.312(11) 1 calc R . P A 2
C24A C 0.065(2) 0.330(3) 0.7042(16) 0.117(4) Uani 0.312(11) 1 d D U P A 2
H24C H 0.091379 0.295196 0.654875 0.141 Uiso 0.312(11) 1 calc R . P A 2
H24D H 0.069823 0.416668 0.704413 0.141 Uiso 0.312(11) 1 calc R . P A 2
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
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
Cl2 Yb1 Cl3 82.96(4) . . ?
Cl1 Yb1 Cl3 170.22(4) . . ?
Cl1 Yb1 Cl2 89.53(5) . . ?
Cl1 Yb1 N3 92.31(11) . . ?
N1 Yb1 Cl3 93.13(10) . . ?
N1 Yb1 Cl2 108.57(9) . . ?
N1 Yb1 Cl1 95.20(10) . . ?
N1 Yb1 N3 153.75(13) . . ?
N2 Yb1 Cl3 97.08(11) . . ?
N2 Yb1 Cl2 169.11(10) . . ?
N2 Yb1 Cl1 89.11(11) . . ?
N2 Yb1 N1 82.32(13) . . ?
N2 Yb1 N3 72.67(14) . . ?
N3 Yb1 Cl3 82.38(11) . . ?
N3 Yb1 Cl2 96.59(10) . . ?
Li1 Cl3 Yb1 90.7(3) . . ?
Li1 Cl2 Yb1 91.5(3) . . ?
C24 O2 Li1 122.7(6) . . ?
C27 O2 C24 113.4(7) . . ?
C27 O2 Li1 120.0(7) . . ?
C27A O2 Li1 132.6(11) . . ?
C27A O2 C24A 102.5(14) . . ?
C24A O2 Li1 123.7(11) . . ?
C28 O3 Li1 120.7(5) . . ?
C31 O3 C28 108.9(6) . . ?
C31 O3 Li1 126.0(6) . . ?
C22 O1 C21 108.0(4) . . ?
C9 N1 Yb1 121.1(3) . . ?
C14 N1 Yb1 122.5(3) . . ?
C14 N1 C9 116.1(3) . . ?
C16 N2 Yb1 122.7(3) . . ?
C16 N2 C18 117.1(4) . . ?
C18 N2 Yb1 117.4(3) . . ?
C19 N3 Yb1 98.6(3) . . ?
C19 N3 C20 110.3(5) . . ?
C19 N3 C23 106.5(4) . . ?
C20 N3 Yb1 113.5(3) . . ?
C20 N3 C23 107.6(4) . . ?
C23 N3 Yb1 119.5(3) . . ?
C4 C9 N1 119.1(4) . . ?
C8 C9 N1 120.2(4) . . ?
C8 C9 C4 120.6(4) . . ?
C9 C4 C3 123.3(4) . . ?
C5 C4 C9 118.2(4) . . ?
C5 C4 C3 118.4(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(5) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.9(5) . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C10 124.0(4) . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 C10 118.1(4) . . ?
C4 C3 H3 107.4 . . ?
C4 C3 C1 111.3(5) . . ?
C1 C3 H3 107.4 . . ?
C2 C3 C4 113.0(5) . . ?
C2 C3 H3 107.4 . . ?
C2 C3 C1 110.1(5) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C10 H10 108.0 . . ?
C8 C10 C11 111.5(5) . . ?
C8 C10 C12 112.8(5) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 108.5(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N1 C14 C13 121.2(4) . . ?
N1 C14 C15 125.4(4) . . ?
C15 C14 C13 113.4(5) . . ?
C14 C15 H15 114.7 . . ?
C16 C15 C14 130.5(5) . . ?
C16 C15 H15 114.7 . . ?
N2 C16 C15 124.4(5) . . ?
N2 C16 C17 120.9(4) . . ?
C15 C16 C17 114.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
N2 C18 C19 110.5(5) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N3 C19 C18 113.6(5) . . ?
N3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N3 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 N3 111.7(5) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
O1 C21 C20 112.4(6) . . ?
O1 C21 H21A 109.1 . . ?
O1 C21 H21B 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
O1 C22 H22A 109.3 . . ?
O1 C22 H22B 109.3 . . ?
O1 C22 C23 111.4(6) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N3 C23 C22 112.5(5) . . ?
N3 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
O2 C24 H24A 110.9 . . ?
O2 C24 H24B 110.9 . . ?
O2 C24 C25 104.2(8) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C24 C25 H25A 111.5 . . ?
C24 C25 H25B 111.5 . . ?
H25A C25 H25B 109.3 . . ?
C26 C25 C24 101.6(10) . . ?
C26 C25 H25A 111.5 . . ?
C26 C25 H25B 111.5 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C25 C26 C27 104.0(10) . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
O2 C27 C26 101.0(9) . . ?
O2 C27 H27A 111.6 . . ?
O2 C27 H27B 111.6 . . ?
C26 C27 H27A 111.6 . . ?
C26 C27 H27B 111.6 . . ?
H27A C27 H27B 109.4 . . ?
O3 C28 H28A 110.3 . . ?
O3 C28 H28B 110.3 . . ?
O3 C28 C29 107.0(6) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C28 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C28 C29 C30 104.3(7) . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 C29 107.4(7) . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
O3 C31 H31A 110.4 . . ?
O3 C31 H31B 110.4 . . ?
C30 C31 O3 106.8(7) . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
Cl2 Li1 Cl3 94.8(4) . . ?
O2 Li1 Cl3 114.3(5) . . ?
O2 Li1 Cl2 111.3(5) . . ?
O3 Li1 Cl3 110.8(5) . . ?
O3 Li1 Cl2 117.8(5) . . ?
O3 Li1 O2 107.6(6) . . ?
O2 C27A H27C 110.7 . . ?
O2 C27A H27D 110.7 . . ?
O2 C27A C26A 105.2(16) . . ?
H27C C27A H27D 108.8 . . ?
C26A C27A H27C 110.7 . . ?
C26A C27A H27D 110.7 . . ?
C27A C26A H26C 111.1 . . ?
C27A C26A H26D 111.1 . . ?
H26C C26A H26D 109.0 . . ?
C25A C26A C27A 103.5(17) . . ?
C25A C26A H26C 111.1 . . ?
C25A C26A H26D 111.1 . . ?
C26A C25A H25C 111.0 . . ?
C26A C25A H25D 111.0 . . ?
C26A C25A C24A 103.6(15) . . ?
H25C C25A H25D 109.0 . . ?
C24A C25A H25C 111.0 . . ?
C24A C25A H25D 111.0 . . ?
O2 C24A C25A 104.8(14) . . ?
O2 C24A H24C 110.8 . . ?
O2 C24A H24D 110.8 . . ?
C25A C24A H24C 110.8 . . ?
C25A C24A H24D 110.8 . . ?
H24C C24A H24D 108.9 . . ?
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 Cl3 2.6189(14) . ?
Yb1 Cl2 2.6023(13) . ?
Yb1 Cl1 2.5388(13) . ?
Yb1 N1 2.310(3) . ?
Yb1 N2 2.292(4) . ?
Yb1 N3 2.589(4) . ?
Cl3 Li1 2.356(11) . ?
Cl2 Li1 2.341(10) . ?
O2 C24 1.426(10) . ?
O2 C27 1.396(11) . ?
O2 Li1 1.893(12) . ?
O2 C27A 1.422(16) . ?
O2 C24A 1.501(16) . ?
O3 C28 1.430(7) . ?
O3 C31 1.422(8) . ?
O3 Li1 1.892(11) . ?
O1 C21 1.419(8) . ?
O1 C22 1.407(8) . ?
N1 C9 1.456(5) . ?
N1 C14 1.324(6) . ?
N2 C16 1.319(7) . ?
N2 C18 1.470(6) . ?
N3 C19 1.477(7) . ?
N3 C20 1.487(7) . ?
N3 C23 1.487(8) . ?
C9 C4 1.409(6) . ?
C9 C8 1.401(6) . ?
C4 C5 1.389(6) . ?
C4 C3 1.519(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(6) . ?
C8 C10 1.515(7) . ?
C3 H3 0.9800 . ?
C3 C1 1.540(8) . ?
C3 C2 1.516(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.528(9) . ?
C10 C12 1.521(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.525(6) . ?
C14 C15 1.408(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(6) . ?
C16 C17 1.521(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.509(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.482(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.503(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.510(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.444(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.582(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.470(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.473(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.409(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C26A 1.508(18) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C25A 1.477(13) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C24A 1.596(18) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
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
Yb1 N1 C9 C4 102.3(4) . . . . ?
Yb1 N1 C9 C8 -79.9(5) . . . . ?
Yb1 N1 C14 C13 164.2(4) . . . . ?
Yb1 N1 C14 C15 -15.5(7) . . . . ?
Yb1 N2 C16 C15 25.3(7) . . . . ?
Yb1 N2 C16 C17 -157.1(4) . . . . ?
Yb1 N2 C18 C19 -19.1(6) . . . . ?
Yb1 N3 C19 C18 -55.2(5) . . . . ?
Yb1 N3 C20 C21 -83.3(5) . . . . ?
Yb1 N3 C23 C22 80.2(6) . . . . ?
O2 C24 C25 C26 34.1(15) . . . . ?
O2 C27A C26A C25A 43(3) . . . . ?
O3 C28 C29 C30 -12.3(10) . . . . ?
O1 C22 C23 N3 58.0(7) . . . . ?
N1 C9 C4 C5 174.2(5) . . . . ?
N1 C9 C4 C3 -3.0(7) . . . . ?
N1 C9 C8 C7 -174.7(5) . . . . ?
N1 C9 C8 C10 4.0(7) . . . . ?
N1 C14 C15 C16 -11.5(9) . . . . ?
N2 C18 C19 N3 54.8(7) . . . . ?
N3 C20 C21 O1 -58.9(6) . . . . ?
C9 N1 C14 C13 -9.9(6) . . . . ?
C9 N1 C14 C15 170.4(4) . . . . ?
C9 C4 C5 C6 0.9(9) . . . . ?
C9 C4 C3 C1 103.6(6) . . . . ?
C9 C4 C3 C2 -131.9(5) . . . . ?
C9 C8 C10 C11 -106.8(6) . . . . ?
C9 C8 C10 C12 130.8(5) . . . . ?
C4 C9 C8 C7 3.0(7) . . . . ?
C4 C9 C8 C10 -178.3(5) . . . . ?
C4 C5 C6 C7 2.2(10) . . . . ?
C5 C4 C3 C1 -73.6(7) . . . . ?
C5 C4 C3 C2 50.9(7) . . . . ?
C5 C6 C7 C8 -2.7(10) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C6 C7 C8 C10 -178.6(6) . . . . ?
C7 C8 C10 C11 71.9(7) . . . . ?
C7 C8 C10 C12 -50.5(7) . . . . ?
C8 C9 C4 C5 -3.5(7) . . . . ?
C8 C9 C4 C3 179.2(5) . . . . ?
C3 C4 C5 C6 178.3(6) . . . . ?
C13 C14 C15 C16 168.8(5) . . . . ?
C14 N1 C9 C4 -83.5(5) . . . . ?
C14 N1 C9 C8 94.3(5) . . . . ?
C14 C15 C16 N2 6.0(9) . . . . ?
C14 C15 C16 C17 -171.7(5) . . . . ?
C16 N2 C18 C19 179.2(5) . . . . ?
C18 N2 C16 C15 -173.9(5) . . . . ?
C18 N2 C16 C17 3.6(7) . . . . ?
C19 N3 C20 C21 167.2(5) . . . . ?
C19 N3 C23 C22 -169.5(5) . . . . ?
C20 N3 C19 C18 63.9(6) . . . . ?
C20 N3 C23 C22 -51.2(6) . . . . ?
C21 O1 C22 C23 -60.4(7) . . . . ?
C22 O1 C21 C20 61.7(7) . . . . ?
C23 N3 C19 C18 -179.6(5) . . . . ?
C23 N3 C20 C21 51.3(6) . . . . ?
C24 O2 C27 C26 -8.6(16) . . . . ?
C24 O2 Li1 Cl3 86.0(10) . . . . ?
C24 O2 Li1 Cl2 -20.0(11) . . . . ?
C24 O2 Li1 O3 -150.4(9) . . . . ?
C24 C25 C26 C27 -39.2(16) . . . . ?
C25 C26 C27 O2 30.4(17) . . . . ?
C27 O2 C24 C25 -15.2(15) . . . . ?
C27 O2 Li1 Cl3 -70.3(11) . . . . ?
C27 O2 Li1 Cl2 -176.2(10) . . . . ?
C27 O2 Li1 O3 53.3(12) . . . . ?
C28 O3 C31 C30 16.2(11) . . . . ?
C28 O3 Li1 Cl3 -167.8(5) . . . . ?
C28 O3 Li1 Cl2 -60.2(8) . . . . ?
C28 O3 Li1 O2 66.5(8) . . . . ?
C28 C29 C30 C31 22.4(12) . . . . ?
C29 C30 C31 O3 -24.0(12) . . . . ?
C31 O3 C28 C29 -2.0(10) . . . . ?
C31 O3 Li1 Cl3 38.4(9) . . . . ?
C31 O3 Li1 Cl2 146.0(7) . . . . ?
C31 O3 Li1 O2 -87.3(9) . . . . ?
Li1 O2 C24 C25 -172.9(8) . . . . ?
Li1 O2 C27 C26 149.7(10) . . . . ?
Li1 O2 C27A C26A 147.1(15) . . . . ?
Li1 O2 C24A C25A -161.2(18) . . . . ?
Li1 O3 C28 C29 -159.8(7) . . . . ?
Li1 O3 C31 C30 172.5(8) . . . . ?
C27A O2 Li1 Cl3 129(2) . . . . ?
C27A O2 Li1 Cl2 23(2) . . . . ?
C27A O2 Li1 O3 -108(2) . . . . ?
C27A O2 C24A C25A 29(3) . . . . ?
C27A C26A C25A C24A -22(3) . . . . ?
C26A C25A C24A O2 -3(3) . . . . ?
C24A O2 Li1 Cl3 -37.3(18) . . . . ?
C24A O2 Li1 Cl2 -143.2(17) . . . . ?
C24A O2 Li1 O3 86.3(18) . . . . ?
C24A O2 C27A C26A -45(3) . . . . ?
