#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:49:56 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711420.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_7711420
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 Lu N3 O3'
_chemical_formula_sum            'C31 H52 Cl3 Li Lu N3 O3'
_chemical_formula_weight         803.01
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2c79qn
_audit_creation_date             2021-07-18
_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                103.77(3)
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                117.04(3)
_cell_formula_units_Z            2
_cell_length_a                   10.896(8)
_cell_length_b                   11.454(7)
_cell_length_c                   17.044(10)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.927
_cell_volume                     1799(2)
_computing_cell_refinement       '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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75464
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_min         2.946
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1401 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.5400. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.654
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8400
_refine_ls_number_restraints     548
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0261
_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)+(0.0292P)²+1.4597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7724
_reflns_number_total             8400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02053j2.cif
_cod_data_source_block           1Lu
_cod_database_code               7711420
_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   0.585
_shelx_estimated_absorpt_t_min   0.558
_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-C25A = C25A-C26A
 1.54 with sigma of 0.02
 C25A-C26A = C26A-C24A
 1.54 with sigma of 0.02
 C27A-C26A
 2.515 with sigma of 0.04
 C25A-C24A
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O3 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim O3A \\sim C24A \\sim C25A
\\sim C26A \\sim C27A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O3A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(O3)=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:
 C10(H10), C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B), C20(H20A,H20B), C19(H19A,
 H19B), C18(H18A,H18B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C24A(H24C,H24D), C25A(H25C,H25D), C26A(H26C,H26D), C27A(H27C,H27D)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C6(H6), C5(H5)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
Lu1 Lu 0.34884(2) 0.49312(2) 0.22477(2) 0.03189(4) Uani 1 1 d . U . . .
Cl1 Cl 0.17574(9) 0.54177(9) 0.15237(5) 0.05175(19) Uani 1 1 d . U . . .
Cl3 Cl 0.51032(9) 0.57339(8) 0.12390(5) 0.04785(17) Uani 1 1 d . U . . .
Cl2 Cl 0.53290(10) 0.42709(10) 0.27430(5) 0.0543(2) Uani 1 1 d . U . . .
O1 O 0.1788(4) 0.1573(3) -0.03655(17) 0.0802(8) Uani 1 1 d . U . . .
O2 O 0.6787(4) 0.3615(3) 0.10479(19) 0.0772(9) Uani 1 1 d . U . . .
N3 N 0.2164(3) 0.2379(2) 0.14090(17) 0.0489(6) Uani 1 1 d . U . . .
N2 N 0.1848(3) 0.3846(2) 0.29457(16) 0.0405(5) Uani 1 1 d . U . . .
N1 N 0.4204(2) 0.6754(2) 0.34186(13) 0.0306(4) Uani 1 1 d . U . . .
C22 C 0.3096(5) 0.2037(4) 0.0140(3) 0.0722(10) Uani 1 1 d . U . . .
H22A H 0.367345 0.301969 0.024121 0.087 Uiso 1 1 calc R . . . .
H22B H 0.357742 0.158408 -0.014159 0.087 Uiso 1 1 calc R . . . .
C21 C 0.1135(5) 0.2276(5) 0.0051(3) 0.0766(11) Uani 1 1 d . U . . .
H21A H 0.025175 0.200670 -0.030220 0.092 Uiso 1 1 calc R . . . .
H21B H 0.173557 0.325774 0.016170 0.092 Uiso 1 1 calc R . . . .
C23 C 0.2923(5) 0.1749(4) 0.0941(2) 0.0643(9) Uani 1 1 d . U . . .
H23A H 0.384631 0.209546 0.127624 0.077 Uiso 1 1 calc R . . . .
H23B H 0.240908 0.076028 0.083846 0.077 Uiso 1 1 calc R . . . .
C20 C 0.0856(4) 0.1984(4) 0.0843(2) 0.0632(9) Uani 1 1 d . U . . .
H20A H 0.040404 0.248594 0.110552 0.076 Uiso 1 1 calc R . . . .
H20B H 0.021456 0.100879 0.073070 0.076 Uiso 1 1 calc R . . . .
C19 C 0.1829(5) 0.1790(3) 0.2093(2) 0.0657(10) Uani 1 1 d . U . . .
H19A H 0.269819 0.198128 0.242693 0.079 Uiso 1 1 calc R . . . .
H19B H 0.125075 0.079840 0.186708 0.079 Uiso 1 1 calc R . . . .
C18 C 0.1069(4) 0.2341(3) 0.2638(2) 0.0613(10) Uani 1 1 d . U . . .
H18A H 0.014025 0.204061 0.232757 0.074 Uiso 1 1 calc R . . . .
H18B H 0.095144 0.197431 0.310128 0.074 Uiso 1 1 calc R . . . .
C16 C 0.1323(3) 0.4470(3) 0.34385(19) 0.0399(6) Uani 1 1 d . U . . .
C17 C -0.0085(4) 0.3661(4) 0.3641(3) 0.0624(10) Uani 1 1 d . U . . .
H17A H -0.078739 0.312313 0.313912 0.094 Uiso 1 1 calc GR . . . .
H17B H -0.033678 0.428292 0.398014 0.094 Uiso 1 1 calc GR . . . .
H17C H -0.002890 0.306039 0.393350 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.1986(3) 0.5879(3) 0.3837(2) 0.0452(7) Uani 1 1 d . U . . .
H15 H 0.143744 0.617917 0.412499 0.054 Uiso 1 1 calc R . . . .
C14 C 0.3323(3) 0.6903(3) 0.38747(18) 0.0387(6) Uani 1 1 d . U . . .
C13 C 0.3741(4) 0.8265(3) 0.4510(2) 0.0623(11) Uani 1 1 d . U . . .
H13A H 0.465204 0.860621 0.484498 0.093 Uiso 1 1 calc GR . . . .
H13B H 0.306028 0.813629 0.485448 0.093 Uiso 1 1 calc GR . . . .
H13C H 0.377536 0.891508 0.423435 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.5957(7) 0.7303(6) 0.5569(3) 0.0928(16) Uani 1 1 d . U . . .
H11A H 0.512054 0.738935 0.552745 0.139 Uiso 1 1 calc GR . . . .
H11B H 0.675135 0.817619 0.587669 0.139 Uiso 1 1 calc GR . . . .
H11C H 0.584940 0.663428 0.584572 0.139 Uiso 1 1 calc GR . . . .
C10 C 0.6194(4) 0.6842(3) 0.4709(2) 0.0536(8) Uani 1 1 d . U . . .
H10 H 0.530491 0.604159 0.438100 0.064 Uiso 1 1 calc R . . . .
C12 C 0.7290(5) 0.6371(5) 0.4755(3) 0.0784(12) Uani 1 1 d . U . . .
H12A H 0.743784 0.608105 0.421030 0.118 Uiso 1 1 calc GR . . . .
H12B H 0.696273 0.561623 0.498074 0.118 Uiso 1 1 calc GR . . . .
H12C H 0.816012 0.711936 0.510224 0.118 Uiso 1 1 calc GR . . . .
C8 C 0.6567(3) 0.7936(3) 0.42832(19) 0.0403(6) Uani 1 1 d . U . . .
C7 C 0.7880(3) 0.9077(3) 0.4554(2) 0.0548(8) Uani 1 1 d . U . . .
H7 H 0.851603 0.913922 0.497795 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8268(4) 1.0121(4) 0.4212(3) 0.0617(10) Uani 1 1 d . U . . .
H6 H 0.915079 1.089990 0.441487 0.074 Uiso 1 1 calc R . . . .
C5 C 0.7366(3) 1.0022(3) 0.3575(2) 0.0538(8) Uani 1 1 d . U . . .
H5 H 0.765862 1.072691 0.333484 0.065 Uiso 1 1 calc R . . . .
C4 C 0.6032(3) 0.8910(3) 0.32745(18) 0.0391(6) Uani 1 1 d . U . . .
C9 C 0.5622(3) 0.7874(3) 0.36539(16) 0.0326(5) Uani 1 1 d . U . . .
C1 C 0.4590(6) 0.9959(6) 0.2874(4) 0.0963(16) Uani 1 1 d . U . . .
H1A H 0.412367 0.978277 0.332344 0.144 Uiso 1 1 calc GR . . . .
H1B H 0.394689 0.988833 0.242595 0.144 Uiso 1 1 calc GR . . . .
H1C H 0.538856 1.086925 0.305638 0.144 Uiso 1 1 calc GR . . . .
C3 C 0.5081(4) 0.8909(3) 0.2585(2) 0.0546(8) Uani 1 1 d . U . . .
H3 H 0.424667 0.799400 0.238316 0.066 Uiso 1 1 calc R . . . .
C2 C 0.5800(6) 0.9188(5) 0.1865(3) 0.0787(13) Uani 1 1 d . U . . .
H2A H 0.655750 1.012003 0.203094 0.118 Uiso 1 1 calc GR . . . .
H2B H 0.512776 0.905222 0.140773 0.118 Uiso 1 1 calc GR . . . .
H2C H 0.616617 0.856805 0.170124 0.118 Uiso 1 1 calc GR . . . .
C28 C 0.6999(9) 0.2601(7) 0.1270(4) 0.118(2) Uani 1 1 d . U . . .
H28A H 0.617214 0.198711 0.143513 0.141 Uiso 1 1 calc R . . . .
H28B H 0.780024 0.302655 0.172766 0.141 Uiso 1 1 calc R . . . .
C29 C 0.7251(8) 0.1858(7) 0.0565(5) 0.121(2) Uani 1 1 d . U . . .
H29A H 0.638210 0.103749 0.025363 0.146 Uiso 1 1 calc R . . . .
H29B H 0.792641 0.158508 0.073018 0.146 Uiso 1 1 calc R . . . .
C30 C 0.7797(7) 0.2765(6) 0.0073(4) 0.0985(16) Uani 1 1 d . U . . .
H30A H 0.744723 0.225741 -0.051132 0.118 Uiso 1 1 calc R . . . .
H30B H 0.881858 0.322482 0.018869 0.118 Uiso 1 1 calc R . . . .
C31 C 0.7296(6) 0.3766(6) 0.0307(3) 0.0859(14) Uani 1 1 d . U . . .
H31A H 0.805851 0.469365 0.040353 0.103 Uiso 1 1 calc R . . . .
H31B H 0.654589 0.358084 -0.012816 0.103 Uiso 1 1 calc R . . . .
Li1 Li 0.6608(7) 0.5058(7) 0.1767(4) 0.0615(14) Uani 1 1 d . U . . .
O3 O 0.8399(16) 0.6555(15) 0.2188(12) 0.0836(17) Uani 0.674(7) 1 d . U P A 1
C24 C 0.8904(11) 0.7926(12) 0.2305(8) 0.105(2) Uani 0.674(7) 1 d . U P A 1
H24A H 0.835432 0.824183 0.262645 0.127 Uiso 0.674(7) 1 calc R . P A 1
H24B H 0.883104 0.809202 0.177605 0.127 Uiso 0.674(7) 1 calc R . P A 1
C25 C 1.0297(12) 0.8633(12) 0.2718(8) 0.117(3) Uani 0.674(7) 1 d . U P A 1
H25A H 1.051463 0.951914 0.308932 0.141 Uiso 0.674(7) 1 calc R . P A 1
H25B H 1.091478 0.878552 0.232707 0.141 Uiso 0.674(7) 1 calc R . P A 1
C26 C 1.0493(10) 0.7780(9) 0.3188(8) 0.117(3) Uani 0.674(7) 1 d . U P A 1
H26A H 1.141715 0.785535 0.319593 0.141 Uiso 0.674(7) 1 calc R . P A 1
H26B H 1.039249 0.806118 0.375245 0.141 Uiso 0.674(7) 1 calc R . P A 1
C27 C 0.9419(7) 0.6418(8) 0.2763(7) 0.0910(19) Uani 0.674(7) 1 d . U P A 1
H27A H 0.894879 0.595969 0.314935 0.109 Uiso 0.674(7) 1 calc R . P A 1
H27B H 0.981103 0.589257 0.245217 0.109 Uiso 0.674(7) 1 calc R . P A 1
O3A O 0.847(4) 0.643(3) 0.227(3) 0.092(3) Uani 0.326(7) 1 d . U P A 2
C24A C 0.8569(19) 0.783(2) 0.2552(17) 0.100(3) Uani 0.326(7) 1 d D U P A 2
H24C H 0.789478 0.783484 0.289215 0.120 Uiso 0.326(7) 1 calc R . P A 2
H24D H 0.845932 0.816169 0.209477 0.120 Uiso 0.326(7) 1 calc R . P A 2
C25A C 1.0810(15) 0.7924(18) 0.2510(15) 0.109(3) Uani 0.326(7) 1 d D U P A 2
H25C H 1.128679 0.846108 0.215767 0.130 Uiso 0.326(7) 1 calc R . P A 2
H25D H 1.148867 0.781771 0.284520 0.130 Uiso 0.326(7) 1 calc R . P A 2
C26A C 1.013(2) 0.864(2) 0.3069(14) 0.107(3) Uani 0.326(7) 1 d D U P A 2
H26C H 1.055788 0.961710 0.312423 0.129 Uiso 0.326(7) 1 calc R . P A 2
H26D H 1.017602 0.852397 0.361342 0.129 Uiso 0.326(7) 1 calc R . P A 2
C27A C 0.9614(15) 0.6536(17) 0.1998(14) 0.105(3) Uani 0.326(7) 1 d D U P A 2
H27C H 0.950185 0.647671 0.141756 0.125 Uiso 0.326(7) 1 calc R . P A 2
H27D H 0.979335 0.580703 0.206586 0.125 Uiso 0.326(7) 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'
Lu Lu -0.4720 5.8584 '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'
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
Cl1 Lu1 Cl3 89.32(6) . . ?
Cl1 Lu1 Cl2 170.20(3) . . ?
Cl1 Lu1 N3 92.49(9) . . ?
Cl3 Lu1 Cl2 83.14(5) . . ?
N3 Lu1 Cl3 96.19(8) . . ?
N3 Lu1 Cl2 82.15(9) . . ?
N2 Lu1 Cl1 89.22(9) . . ?
N2 Lu1 Cl3 169.34(6) . . ?
N2 Lu1 Cl2 97.04(9) . . ?
N2 Lu1 N3 73.33(10) . . ?
N2 Lu1 N1 82.11(9) . . ?
N1 Lu1 Cl1 94.80(8) . . ?
N1 Lu1 Cl3 108.54(7) . . ?
N1 Lu1 Cl2 93.53(8) . . ?
N1 Lu1 N3 154.25(9) . . ?
Li1 Cl3 Lu1 91.33(18) . . ?
Li1 Cl2 Lu1 90.41(17) . . ?
C22 O1 C21 107.9(3) . . ?
C28 O2 C31 108.3(4) . . ?
C28 O2 Li1 126.6(4) . . ?
C31 O2 Li1 120.7(3) . . ?
C23 N3 Lu1 119.7(2) . . ?
C20 N3 Lu1 113.3(2) . . ?
C20 N3 C23 107.4(3) . . ?
C19 N3 Lu1 98.74(19) . . ?
C19 N3 C23 106.8(3) . . ?
C19 N3 C20 110.1(3) . . ?
C18 N2 Lu1 116.7(2) . . ?
C16 N2 Lu1 122.66(19) . . ?
C16 N2 C18 118.0(3) . . ?
C14 N1 Lu1 122.68(18) . . ?
C14 N1 C9 115.8(2) . . ?
C9 N1 Lu1 121.25(17) . . ?
O1 C22 H22A 109.4 . . ?
O1 C22 H22B 109.4 . . ?
O1 C22 C23 111.3(4) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
O1 C21 H21A 109.1 . . ?
O1 C21 H21B 109.1 . . ?
O1 C21 C20 112.3(4) . . ?
H21A C21 H21B 107.9 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
N3 C23 H23A 109.0 . . ?
N3 C23 H23B 109.0 . . ?
C22 C23 N3 113.1(4) . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N3 C20 C21 111.7(4) . . ?
N3 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
N3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
N3 C19 C18 113.4(3) . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
N2 C18 C19 111.1(3) . . ?
N2 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N2 C16 C17 120.6(3) . . ?
N2 C16 C15 125.1(3) . . ?
C15 C16 C17 114.3(3) . . ?
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 . . ?
C16 C15 H15 114.8 . . ?
C14 C15 C16 130.4(3) . . ?
C14 C15 H15 114.8 . . ?
N1 C14 C15 125.1(3) . . ?
N1 C14 C13 121.1(3) . . ?
C15 C14 C13 113.8(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 109.7(4) . . ?
C12 C10 H10 107.4 . . ?
C8 C10 C11 112.1(3) . . ?
C8 C10 H10 107.4 . . ?
C8 C10 C12 112.6(3) . . ?
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 . . ?
C7 C8 C10 118.2(3) . . ?
C7 C8 C9 118.4(3) . . ?
C9 C8 C10 123.3(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 119.0 . . ?
C6 C5 C4 122.1(3) . . ?
C4 C5 H5 119.0 . . ?
C5 C4 C9 117.5(3) . . ?
C5 C4 C3 118.5(3) . . ?
C9 C4 C3 123.9(3) . . ?
C8 C9 N1 119.1(2) . . ?
C8 C9 C4 120.8(2) . . ?
C4 C9 N1 120.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C4 C3 C1 112.2(3) . . ?
C4 C3 H3 108.0 . . ?
C4 C3 C2 111.6(3) . . ?
C1 C3 H3 108.0 . . ?
C1 C3 C2 108.9(4) . . ?
C2 C3 H3 108.0 . . ?
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 . . ?
O2 C28 H28A 110.3 . . ?
O2 C28 H28B 110.3 . . ?
O2 C28 C29 107.1(5) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
C28 C29 C30 106.7(5) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29 C30 C31 105.3(5) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
O2 C31 C30 106.4(4) . . ?
O2 C31 H31A 110.4 . . ?
O2 C31 H31B 110.4 . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
Cl3 Li1 Cl2 95.1(2) . . ?
O2 Li1 Cl3 117.8(4) . . ?
O2 Li1 Cl2 110.3(3) . . ?
O3 Li1 Cl3 110.1(5) . . ?
O3 Li1 Cl2 115.7(8) . . ?
O3 Li1 O2 107.7(6) . . ?
O3A Li1 Cl3 117.7(9) . . ?
O3A Li1 Cl2 111.5(15) . . ?
O3A Li1 O2 104.3(13) . . ?
C24 O3 Li1 131.8(9) . . ?
C24 O3 C27 107.1(11) . . ?
C27 O3 Li1 117.7(9) . . ?
O3 C24 H24A 109.9 . . ?
O3 C24 H24B 109.9 . . ?
O3 C24 C25 108.9(11) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
C24 C25 C26 107.1(9) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 C25 104.8(8) . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
O3 C27 H27A 110.6 . . ?
O3 C27 H27B 110.6 . . ?
C26 C27 O3 105.7(8) . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C24A O3A Li1 111(2) . . ?
C27A O3A Li1 126(3) . . ?
C27A O3A C24A 110(3) . . ?
O3A C24A H24C 112.3 . . ?
O3A C24A H24D 112.3 . . ?
O3A C24A C26A 97.5(19) . . ?
H24C C24A H24D 109.9 . . ?
C26A C24A H24C 112.3 . . ?
C26A C24A H24D 112.3 . . ?
H25C C25A H25D 108.7 . . ?
C26A C25A H25C 110.5 . . ?
C26A C25A H25D 110.5 . . ?
C27A C25A H25C 110.5 . . ?
C27A C25A H25D 110.5 . . ?
C27A C25A C26A 105.9(13) . . ?
C24A C26A H26C 111.8 . . ?
C24A C26A H26D 111.8 . . ?
C25A C26A C24A 100.0(14) . . ?
C25A C26A H26C 111.8 . . ?
C25A C26A H26D 111.8 . . ?
H26C C26A H26D 109.5 . . ?
O3A C27A C25A 106(2) . . ?
O3A C27A H27C 110.5 . . ?
O3A C27A H27D 110.5 . . ?
C25A C27A H27C 110.5 . . ?
C25A C27A H27D 110.5 . . ?
H27C C27A H27D 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 Cl1 2.5163(15) . ?
Lu1 Cl3 2.5733(15) . ?
Lu1 Cl2 2.5965(17) . ?
Lu1 N3 2.558(3) . ?
Lu1 N2 2.270(3) . ?
Lu1 N1 2.293(2) . ?
Cl3 Li1 2.317(7) . ?
Cl2 Li1 2.332(7) . ?
O1 C22 1.404(6) . ?
O1 C21 1.407(6) . ?
O2 C28 1.410(5) . ?
O2 C31 1.433(5) . ?
O2 Li1 1.906(7) . ?
N3 C23 1.486(5) . ?
N3 C20 1.473(5) . ?
N3 C19 1.471(5) . ?
N2 C18 1.463(4) . ?
N2 C16 1.303(4) . ?
N1 C14 1.323(4) . ?
N1 C9 1.434(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.484(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.486(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.501(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 C17 1.507(4) . ?
C16 C15 1.391(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.378(4) . ?
C14 C13 1.514(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.518(6) . ?
C10 H10 0.9800 . ?
C10 C12 1.521(6) . ?
C10 C8 1.508(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 C7 1.373(4) . ?
C8 C9 1.397(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.361(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.357(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(4) . ?
C4 C9 1.397(4) . ?
C4 C3 1.507(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.523(6) . ?
C3 H3 0.9800 . ?
C3 C2 1.524(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.420(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.436(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.468(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Li1 O3 1.852(17) . ?
Li1 O3A 1.88(4) . ?
O3 C24 1.362(16) . ?
O3 C27 1.515(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.382(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.476(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.416(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O3A C24A 1.51(4) . ?
O3A C27A 1.32(4) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C26A 1.574(17) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.558(13) . ?
C25A C27A 1.509(15) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A H27C 0.9700 . ?
C27A H27D 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
Lu1 N3 C23 C22 -80.1(4) . . . . ?
Lu1 N3 C20 C21 83.7(3) . . . . ?
Lu1 N3 C19 C18 54.5(4) . . . . ?
Lu1 N2 C18 C19 18.9(4) . . . . ?
Lu1 N2 C16 C17 157.6(3) . . . . ?
Lu1 N2 C16 C15 -24.5(4) . . . . ?
Lu1 N1 C14 C15 16.2(4) . . . . ?
Lu1 N1 C14 C13 -164.6(3) . . . . ?
Lu1 N1 C9 C8 -102.1(3) . . . . ?
Lu1 N1 C9 C4 80.0(3) . . . . ?
Cl3 Li1 O3 C24 7(2) . . . . ?
Cl3 Li1 O3 C27 163.5(11) . . . . ?
Cl3 Li1 O3A C24A 23(3) . . . . ?
Cl3 Li1 O3A C27A -114(3) . . . . ?
Cl2 Li1 O3 C24 -99.1(19) . . . . ?
Cl2 Li1 O3 C27 57.1(14) . . . . ?
Cl2 Li1 O3A C24A -86(2) . . . . ?
Cl2 Li1 O3A C27A 138(3) . . . . ?
O1 C22 C23 N3 -57.8(4) . . . . ?
O1 C21 C20 N3 59.2(4) . . . . ?
O2 C28 C29 C30 25.0(9) . . . . ?
O2 Li1 O3 C24 137.0(18) . . . . ?
O2 Li1 O3 C27 -66.9(15) . . . . ?
O2 Li1 O3A C24A 155(2) . . . . ?
O2 Li1 O3A C27A 18(3) . . . . ?
N3 C19 C18 N2 -54.2(5) . . . . ?
N2 C16 C15 C14 -6.1(6) . . . . ?
C22 O1 C21 C20 -62.0(4) . . . . ?
C21 O1 C22 C23 60.6(4) . . . . ?
C23 N3 C20 C21 -50.8(4) . . . . ?
C23 N3 C19 C18 179.3(3) . . . . ?
C20 N3 C23 C22 51.0(4) . . . . ?
C20 N3 C19 C18 -64.4(4) . . . . ?
C19 N3 C23 C22 169.1(3) . . . . ?
C19 N3 C20 C21 -166.8(3) . . . . ?
C18 N2 C16 C17 -3.5(5) . . . . ?
C18 N2 C16 C15 174.4(3) . . . . ?
C16 N2 C18 C19 -178.9(3) . . . . ?
C16 C15 C14 N1 10.6(6) . . . . ?
C16 C15 C14 C13 -168.6(4) . . . . ?
C17 C16 C15 C14 172.0(4) . . . . ?
C14 N1 C9 C8 83.7(3) . . . . ?
C14 N1 C9 C4 -94.3(3) . . . . ?
C11 C10 C8 C7 72.3(5) . . . . ?
C11 C10 C8 C9 -104.7(4) . . . . ?
C10 C8 C7 C6 -178.1(4) . . . . ?
C10 C8 C9 N1 2.9(5) . . . . ?
C10 C8 C9 C4 -179.2(3) . . . . ?
C12 C10 C8 C7 -51.9(5) . . . . ?
C12 C10 C8 C9 131.1(4) . . . . ?
C8 C7 C6 C5 -2.1(7) . . . . ?
C7 C8 C9 N1 -174.1(3) . . . . ?
C7 C8 C9 C4 3.8(5) . . . . ?
C7 C6 C5 C4 2.3(7) . . . . ?
C6 C5 C4 C9 0.5(6) . . . . ?
C6 C5 C4 C3 177.9(4) . . . . ?
C5 C4 C9 N1 174.3(3) . . . . ?
C5 C4 C9 C8 -3.6(5) . . . . ?
C5 C4 C3 C1 -70.5(5) . . . . ?
C5 C4 C3 C2 52.1(4) . . . . ?
C9 N1 C14 C15 -169.6(3) . . . . ?
C9 N1 C14 C13 9.5(4) . . . . ?
C9 C8 C7 C6 -0.9(6) . . . . ?
C9 C4 C3 C1 106.7(4) . . . . ?
C9 C4 C3 C2 -130.7(3) . . . . ?
C3 C4 C9 N1 -2.9(5) . . . . ?
C3 C4 C9 C8 179.2(3) . . . . ?
C28 O2 C31 C30 1.5(7) . . . . ?
C28 C29 C30 C31 -23.7(8) . . . . ?
C29 C30 C31 O2 13.6(7) . . . . ?
C31 O2 C28 C29 -16.3(8) . . . . ?
Li1 O2 C28 C29 -172.6(5) . . . . ?
Li1 O2 C31 C30 159.4(5) . . . . ?
Li1 O3 C24 C25 174.0(16) . . . . ?
Li1 O3 C27 C26 -161.9(12) . . . . ?
Li1 O3A C24A C26A 170(2) . . . . ?
Li1 O3A C27A C25A 170(2) . . . . ?
O3 C24 C25 C26 -25.3(18) . . . . ?
C24 O3 C27 C26 -0.3(17) . . . . ?
C24 C25 C26 C27 24.3(17) . . . . ?
C25 C26 C27 O3 -14.2(16) . . . . ?
C27 O3 C24 C25 16.0(18) . . . . ?
O3A C24A C26A C25A 38(3) . . . . ?
C24A O3A C27A C25A 33(3) . . . . ?
C26A C25A C27A O3A -5(3) . . . . ?
C27A O3A C24A C26A -46(3) . . . . ?
C27A C25A C26A C24A -22(3) . . . . ?
