# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1Y
_audit_block_doi                 10.5517/ccdc.csd.cc2c79nl
_database_code_depnum_ccdc_archive 'CCDC 2181769'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C31 H52 Cl3 Li N3 O3 Y'
_chemical_formula_sum            'C31 H52 Cl3 Li N3 O3 Y'
_chemical_formula_weight         717.98
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Y -2.99864 3.60419 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91212999821
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.0084(8)
_cell_length_b                   11.5337(8)
_cell_length_c                   17.1823(11)
_cell_angle_alpha                103.679(2)
_cell_angle_beta                 94.344(2)
_cell_angle_gamma                116.617(2)
_cell_volume                     1853.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.552
_cell_measurement_theta_min      3.139
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1263 before and 0.0587 after correction. The Ratio of minimum to maximum transmission is 0.5048. 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    1.2848
_exptl_crystal_description       block
_exptl_crystal_F_000             747.1264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0325
_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       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75295
_diffrn_reflns_theta_full        27.5917
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9880
_diffrn_measured_fraction_theta_max 0.9880
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6883
_reflns_number_total             8492
_reflns_threshold_expression     I>=2u(I)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7432
_refine_diff_density_min         -0.9134
_refine_diff_density_rms         0.1074
_refine_ls_d_res_high            0.7672
_refine_ls_d_res_low             6.9878
_refine_ls_goodness_of_fit_ref   1.0916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    91
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8492
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.0860
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+2.3444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1124
_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
 C24-O2 = O2-C27
 1.43 with sigma of 0.02
 C24a-O2a = O2a-C27a
 1.43 with sigma of 0.02
 C24-C25 = C25-C26
 1.54 with sigma of 0.02
 C25-C26 = C26-C27
 1.54 with sigma of 0.02
 C24a-C25a = C25a-C26a
 1.54 with sigma of 0.02
 C25a-C26a = C26a-C27a
 1.54 with sigma of 0.02
 C24-C27
 2.336 with sigma of 0.04
 C24a-C27a
 2.336 with sigma of 0.04
 C24-C26
 2.515 with sigma of 0.04
 C25-C27
 2.515 with sigma of 0.04
 C24a-C26a
 2.515 with sigma of 0.04
 C25a-C27a
 2.515 with sigma of 0.04
 O2-C25 \\sim O2a-C25a
 with sigma of 0.02
 O2-C26 \\sim O2a-C26a
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C27 \\sim C24 \\sim C25 \\sim C26 \\sim C27a \\sim C26a \\sim C25a
\\sim C24a \\sim O2a: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Rigid body (RIGU) restrains
 O2, C27, C24, C25, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C27a, C26a, C25a, C24a, O2a
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C27a)=Sof(C26a)=Sof(C25a)=Sof(C24a)=Sof(O2a)=Sof(H27d)=Sof(H27c)=
 Sof(H26d)=Sof(H26c)=Sof(H25d)=Sof(H25c)=Sof(H24c)=Sof(H24d)=1-FVAR(1)
 Sof(C27)=Sof(C26)=Sof(C25)=Sof(C24)=Sof(O2)=Sof(H27b)=Sof(H27a)=Sof(H24a)=
 Sof(H24b)=Sof(H25a)=Sof(H25b)=Sof(H26b)=Sof(H26a)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C20(H20a,H20b), C23(H23a,H23b), C19(H19a,H19b), C22(H22a,
 H22b), C29(H29a,H29b), C28(H28a,H28b), C31(H31a,H31b), C21(H21a,H21b),
 C27(H27b,H27a), C30(H30a,H30b), C24(H24a,H24b), C25(H25a,H25b), C26(H26b,H26a),
  C27a(H27d,H27c), C26a(H26d,H26c), C25a(H25d,H25c), C24a(H24c,H24d)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C5(H5), C15(H15)
6.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C13(H13a,H13b,H13c), C17(H17a,H17b,H17c), C12(H12a,H12b,
 H12c), C11(H11a,H11b,H11c), C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Y1 Y 0.35218(3) 0.49574(3) 0.224058(17) 0.03701(9) Uani 1.000000 . . .
Cl2 Cl 0.51622(10) 0.57418(9) 0.12129(5) 0.0558(2) Uani 1.000000 . . .
Cl1 Cl 0.17590(10) 0.54460(9) 0.15031(6) 0.0600(2) Uani 1.000000 . . .
Cl3 Cl 0.53774(11) 0.42634(10) 0.27356(6) 0.0627(2) Uani 1.000000 . . .
N1 N 0.4216(2) 0.6771(2) 0.34374(14) 0.0363(5) Uani 1.000000 . . .
O3 O 0.6810(4) 0.3608(3) 0.10457(19) 0.0851(9) Uani 1.000000 . . .
N2 N 0.1851(3) 0.3854(2) 0.29469(16) 0.0468(6) Uani 1.000000 . . .
N3 N 0.2157(3) 0.2367(3) 0.14133(17) 0.0559(7) Uani 1.000000 . . .
C14 C 0.3322(3) 0.6904(3) 0.38883(19) 0.0441(7) Uani 1.000000 . . .
O2 O 0.8449(9) 0.6516(9) 0.2235(6) 0.097(3) Uani 0.675(10) D U 1
O1 O 0.1795(4) 0.1560(3) -0.03514(18) 0.0902(10) Uani 1.000000 . . .
C9 C 0.5620(3) 0.7886(3) 0.36725(17) 0.0377(6) Uani 1.000000 . . .
C4 C 0.6030(3) 0.8920(3) 0.32907(19) 0.0447(7) Uani 1.000000 . . .
C15 C 0.1984(3) 0.5871(3) 0.3840(2) 0.0504(8) Uani 1.000000 . . .
C8 C 0.6563(3) 0.7940(3) 0.42984(19) 0.0459(7) Uani 1.000000 . . .
C10 C 0.6202(4) 0.6841(3) 0.4720(2) 0.0576(9) Uani 1.000000 . . .
C7 C 0.7880(4) 0.9079(4) 0.4561(2) 0.0614(10) Uani 1.000000 . . .
C5 C 0.7364(4) 1.0023(3) 0.3582(2) 0.0605(10) Uani 1.000000 . . .
C16 C 0.1319(3) 0.4469(3) 0.3445(2) 0.0482(8) Uani 1.000000 . . .
C18 C 0.1081(5) 0.2353(3) 0.2644(3) 0.0694(12) Uani 1.000000 . . .
C1 C 0.5784(6) 0.9190(5) 0.1880(3) 0.0918(16) Uani 1.000000 . . .
C13 C 0.3727(4) 0.8253(4) 0.4525(3) 0.0714(12) Uani 1.000000 . . .
C20 C 0.0865(4) 0.1971(4) 0.0853(3) 0.0720(12) Uani 1.000000 . . .
C17 C -0.0086(4) 0.3669(4) 0.3635(3) 0.0717(12) Uani 1.000000 . . .
C3 C 0.5085(4) 0.8918(3) 0.2601(2) 0.0627(10) Uani 1.000000 . . .
C23 C 0.2913(5) 0.1719(4) 0.0952(3) 0.0751(12) Uani 1.000000 . . .
C19 C 0.1834(5) 0.1803(4) 0.2105(3) 0.0757(13) Uani 1.000000 . . .
C12 C 0.7285(5) 0.6376(5) 0.4766(3) 0.0849(14) Uani 1.000000 . . .
C6 C 0.8269(4) 1.0115(4) 0.4215(3) 0.0684(11) Uani 1.000000 . . .
C22 C 0.3086(5) 0.2011(5) 0.0153(3) 0.0841(14) Uani 1.000000 . . .
C11 C 0.5959(6) 0.7289(5) 0.5572(3) 0.1015(18) Uani 1.000000 . . .
C2 C 0.4590(6) 0.9967(6) 0.2894(4) 0.1076(18) Uani 1.000000 . . .
C29 C 0.7784(7) 0.2734(7) 0.0069(4) 0.1104(19) Uani 1.000000 . . .
C28 C 0.7306(7) 0.3741(6) 0.0305(3) 0.0968(17) Uani 1.000000 . . .
C31 C 0.7028(9) 0.2598(7) 0.1276(4) 0.127(3) Uani 1.000000 . . .
C21 C 0.1141(5) 0.2266(5) 0.0060(3) 0.0854(14) Uani 1.000000 . . .
C27 C 0.9409(7) 0.6410(8) 0.2773(6) 0.103(3) Uani 0.675(10) D U 1
Li1 Li 0.6643(7) 0.5051(7) 0.1763(5) 0.0669(17) Uani 1.000000 . . .
C30 C 0.7267(8) 0.1859(7) 0.0586(5) 0.142(3) Uani 1.000000 . . .
C24 C 0.8925(12) 0.7870(11) 0.2268(8) 0.133(4) Uani 0.675(10) D U 1
C25 C 1.0333(13) 0.8671(12) 0.2755(9) 0.139(4) Uani 0.675(10) D U 1
C26 C 1.0488(11) 0.7785(9) 0.3210(8) 0.130(3) Uani 0.675(10) D U 1
C27a C 0.9665(14) 0.6641(17) 0.1954(15) 0.128(6) Uani 0.325(10) D U 2
C26a C 1.0814(13) 0.7942(17) 0.2515(15) 0.120(6) Uani 0.325(10) D U 2
C25a C 1.0099(17) 0.860(2) 0.3070(14) 0.117(6) Uani 0.325(10) D U 2
C24a C 0.8621(16) 0.7864(15) 0.2562(14) 0.110(6) Uani 0.325(10) D U 2
O2a O 0.8445(16) 0.6550(15) 0.2158(14) 0.106(6) Uani 0.325(10) D U 2
H7 H 0.8510(4) 0.9137(4) 0.4980(2) 0.0737(12) Uiso 1.000000 R . .
H6 H 0.9144(4) 1.0876(4) 0.4409(3) 0.0821(13) Uiso 1.000000 R . .
H5 H 0.7647(4) 1.0717(3) 0.3340(2) 0.0726(12) Uiso 1.000000 R . .
H15 H 0.1439(3) 0.6170(3) 0.4121(2) 0.0605(10) Uiso 1.000000 R . .
H10 H 0.5329(4) 0.6051(3) 0.4392(2) 0.0692(11) Uiso 1.000000 R . .
H18a H 0.0970(5) 0.1994(3) 0.3106(3) 0.0833(14) Uiso 1.000000 R . .
H18b H 0.0163(5) 0.2057(3) 0.2337(3) 0.0833(14) Uiso 1.000000 R . .
H1a H 0.654(3) 1.0104(14) 0.2046(7) 0.138(2) Uiso 1.000000 GR . .
H1b H 0.613(3) 0.856(3) 0.1708(15) 0.138(2) Uiso 1.000000 GR . .
H1c H 0.5120(12) 0.908(4) 0.1434(9) 0.138(2) Uiso 1.000000 GR . .
H13a H 0.4617(15) 0.8577(16) 0.4864(12) 0.1071(18) Uiso 1.000000 GR . .
H13b H 0.378(3) 0.8907(10) 0.4254(3) 0.1071(18) Uiso 1.000000 GR . .
H13c H 0.3044(17) 0.8126(7) 0.4858(12) 0.1071(18) Uiso 1.000000 GR . .
H20a H 0.0242(4) 0.1006(4) 0.0742(3) 0.0864(14) Uiso 1.000000 R . .
H20b H 0.0410(4) 0.2464(4) 0.1112(3) 0.0864(14) Uiso 1.000000 R . .
H17a H -0.0778(6) 0.318(3) 0.3136(3) 0.1076(18) Uiso 1.000000 GR . .
H17b H -0.0055(10) 0.303(2) 0.3899(17) 0.1076(18) Uiso 1.000000 GR . .
H17c H -0.0318(15) 0.4283(5) 0.3992(16) 0.1076(18) Uiso 1.000000 GR . .
H3 H 0.4265(4) 0.8015(3) 0.2404(2) 0.0753(12) Uiso 1.000000 R . .
H23a H 0.3821(5) 0.2054(4) 0.1286(3) 0.0901(15) Uiso 1.000000 R . .
H23b H 0.2401(5) 0.0742(4) 0.0852(3) 0.0901(15) Uiso 1.000000 R . .
H19a H 0.1271(5) 0.0822(4) 0.1889(3) 0.0908(15) Uiso 1.000000 R . .
H19b H 0.2696(5) 0.1998(4) 0.2436(3) 0.0908(15) Uiso 1.000000 R . .
H12a H 0.743(3) 0.609(3) 0.4227(4) 0.127(2) Uiso 1.000000 GR . .
H12b H 0.8140(12) 0.7115(12) 0.5111(18) 0.127(2) Uiso 1.000000 GR . .
H12c H 0.6967(17) 0.563(2) 0.499(2) 0.127(2) Uiso 1.000000 GR . .
H22a H 0.3563(5) 0.1560(5) -0.0127(3) 0.1009(17) Uiso 1.000000 R . .
H22b H 0.3654(5) 0.2982(5) 0.0254(3) 0.1009(17) Uiso 1.000000 R . .
H11a H 0.6752(19) 0.813(2) 0.5887(9) 0.152(3) Uiso 1.000000 GR . .
H11b H 0.515(3) 0.741(4) 0.5531(3) 0.152(3) Uiso 1.000000 GR . .
H11c H 0.582(4) 0.661(2) 0.5838(10) 0.152(3) Uiso 1.000000 GR . .
H2a H 0.411(4) 0.977(3) 0.3328(19) 0.161(3) Uiso 1.000000 GR . .
H2b H 0.5378(7) 1.0863(7) 0.309(3) 0.161(3) Uiso 1.000000 GR . .
H2c H 0.397(4) 0.992(3) 0.2446(8) 0.161(3) Uiso 1.000000 GR . .
H29a H 0.7409(7) 0.2215(7) -0.0506(4) 0.132(2) Uiso 1.000000 R . .
H29b H 0.8791(7) 0.3175(7) 0.0165(4) 0.132(2) Uiso 1.000000 R . .
H28a H 0.6566(7) 0.3570(6) -0.0123(3) 0.116(2) Uiso 1.000000 R . .
H28b H 0.8064(7) 0.4652(6) 0.0398(3) 0.116(2) Uiso 1.000000 R . .
H31a H 0.7822(9) 0.3021(7) 0.1727(4) 0.152(3) Uiso 1.000000 R . .
H31b H 0.6217(9) 0.2000(7) 0.1446(4) 0.152(3) Uiso 1.000000 R . .
H21a H 0.1730(5) 0.3237(5) 0.0169(3) 0.1025(17) Uiso 1.000000 R . .
H21b H 0.0269(5) 0.2002(5) -0.0291(3) 0.1025(17) Uiso 1.000000 R . .
H27b H 0.8950(7) 0.5951(8) 0.3155(6) 0.123(3) Uiso 0.675(10) R . 1
H27a H 0.9805(7) 0.5895(8) 0.2466(6) 0.123(3) Uiso 0.675(10) R . 1
H30a H 0.6411(8) 0.1041(7) 0.0289(5) 0.170(3) Uiso 1.000000 R . .
H30b H 0.7944(8) 0.1597(7) 0.0752(5) 0.170(3) Uiso 1.000000 R . .
H24a H 0.8914(12) 0.7954(11) 0.1719(8) 0.159(4) Uiso 0.675(10) R . 1
H24b H 0.8328(12) 0.8196(11) 0.2514(8) 0.159(4) Uiso 0.675(10) R . 1
H25a H 1.1005(13) 0.8891(12) 0.2406(9) 0.167(5) Uiso 0.675(10) R . 1
H25b H 1.0460(13) 0.9509(12) 0.3129(9) 0.167(5) Uiso 0.675(10) R . 1
H26b H 1.0376(11) 0.8053(9) 0.3768(8) 0.156(4) Uiso 0.675(10) R . 1
H26a H 1.1399(11) 0.7848(9) 0.3226(8) 0.156(4) Uiso 0.675(10) R . 1
H27d H 0.9665(14) 0.6636(17) 0.1389(15) 0.154(8) Uiso 0.325(10) R . 2
H27c H 0.9772(14) 0.5878(17) 0.2022(15) 0.154(8) Uiso 0.325(10) R . 2
H26d H 1.1442(13) 0.7774(17) 0.2840(15) 0.144(7) Uiso 0.325(10) R . 2
H26c H 1.1336(13) 0.8533(17) 0.2206(15) 0.144(7) Uiso 0.325(10) R . 2
H25d H 1.0120(17) 0.842(2) 0.3595(14) 0.140(7) Uiso 0.325(10) R . 2
H25c H 1.0530(17) 0.957(2) 0.3158(14) 0.140(7) Uiso 0.325(10) R . 2
H24c H 0.7953(16) 0.7807(15) 0.2908(14) 0.131(7) Uiso 0.325(10) R . 2
H24d H 0.8530(16) 0.8319(15) 0.2170(14) 0.131(7) Uiso 0.325(10) R . 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Cl2 2.6404(9) . ?
Y1 Cl1 2.5757(9) . ?
Y1 Cl3 2.6572(10) . ?
Y1 N1 2.341(2) . ?
Y1 N2 2.334(3) . ?
Y1 N3 2.617(3) . ?
Cl2 Li1 2.339(7) . ?
Cl3 Li1 2.345(7) . ?
N1 C14 1.337(4) . ?
N1 C9 1.444(3) . ?
O3 C28 1.436(5) . ?
O3 C31 1.423(5) . ?
O3 Li1 1.914(7) . ?
N2 C16 1.318(4) . ?
N2 C18 1.476(4) . ?
N3 C20 1.471(5) . ?
N3 C23 1.501(5) . ?
N3 C19 1.478(5) . ?
C14 C15 1.399(4) . ?
C14 C13 1.521(4) . ?
O2 C27 1.417(10) . ?
O2 Li1 1.888(11) . ?
O2 C24 1.393(11) . ?
O1 C22 1.406(6) . ?
O1 C21 1.419(6) . ?
C9 C4 1.410(4) . ?
C9 C8 1.407(4) . ?
C4 C5 1.392(4) . ?
C4 C3 1.515(5) . ?
C15 C16 1.399(4) . ?
C15 H15 0.9300 . ?
C8 C10 1.521(5) . ?
C8 C7 1.395(4) . ?
C10 C12 1.515(6) . ?
C10 C11 1.520(6) . ?
C10 H10 0.9800 . ?
C7 C6 1.371(5) . ?
C7 H7 0.9300 . ?
C5 C6 1.368(5) . ?
C5 H5 0.9300 . ?
C16 C17 1.514(5) . ?
C18 C19 1.502(6) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C1 C3 1.529(6) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C20 C21 1.500(6) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C3 C2 1.535(6) . ?
C3 H3 0.9800 . ?
C23 C22 1.496(6) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C6 H6 0.9300 . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C29 C28 1.466(7) . ?
C29 C30 1.455(8) . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C31 C30 1.404(8) . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C27 C26 1.450(10) . ?
C27 H27b 0.9700 . ?
C27 H27a 0.9700 . ?
Li1 O2a 1.885(17) . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C24 C25 1.453(11) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C25 C26 1.483(10) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C26 H26b 0.9700 . ?
C26 H26a 0.9700 . ?
C27a C26a 1.486(14) . ?
C27a O2a 1.379(16) . ?
C27a H27d 0.9700 . ?
C27a H27c 0.9700 . ?
C26a C25a 1.550(12) . ?
C26a H26d 0.9700 . ?
C26a H26c 0.9700 . ?
C25a C24a 1.526(16) . ?
C25a H25d 0.9700 . ?
C25a H25c 0.9700 . ?
C24a O2a 1.426(15) . ?
C24a H24c 0.9700 . ?
C24a H24d 0.9700 . ?

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 Y1 Cl2 90.05(3) . . ?
Cl3 Y1 Cl2 82.44(3) . . ?
Cl3 Y1 Cl1 169.83(3) . . ?
N1 Y1 Cl2 109.92(6) . . ?
N1 Y1 Cl1 95.30(7) . . ?
N1 Y1 Cl3 93.71(7) . . ?
N2 Y1 Cl2 168.74(7) . . ?
N2 Y1 Cl1 88.73(7) . . ?
N2 Y1 Cl3 97.29(7) . . ?
N2 Y1 N1 81.33(8) . . ?
N3 Y1 Cl2 96.90(7) . . ?
N3 Y1 Cl1 92.09(8) . . ?
N3 Y1 Cl3 82.07(8) . . ?
N3 Y1 N1 152.11(9) . . ?
N3 Y1 N2 71.97(9) . . ?
Li1 Cl2 Y1 90.85(18) . . ?
Li1 Cl3 Y1 90.31(17) . . ?
C14 N1 Y1 122.53(18) . . ?
C9 N1 Y1 120.64(18) . . ?
C9 N1 C14 116.5(2) . . ?
C31 O3 C28 108.3(4) . . ?
Li1 O3 C28 121.1(4) . . ?
Li1 O3 C31 126.1(4) . . ?
C16 N2 Y1 123.35(19) . . ?
C18 N2 Y1 117.0(2) . . ?
C18 N2 C16 117.3(3) . . ?
C20 N3 Y1 113.9(2) . . ?
C23 N3 Y1 119.1(2) . . ?
C23 N3 C20 107.6(3) . . ?
C19 N3 Y1 98.79(19) . . ?
C19 N3 C20 110.1(3) . . ?
C19 N3 C23 106.7(3) . . ?
C15 C14 N1 125.2(3) . . ?
C13 C14 N1 120.5(3) . . ?
C13 C14 C15 114.3(3) . . ?
C24 O2 C27 110.0(8) . . ?
C21 O1 C22 108.1(3) . . ?
C4 C9 N1 120.4(3) . . ?
C8 C9 N1 119.1(3) . . ?
C8 C9 C4 120.6(3) . . ?
C5 C4 C9 118.0(3) . . ?
C3 C4 C9 123.7(3) . . ?
C3 C4 C5 118.3(3) . . ?
C16 C15 C14 131.7(3) . . ?
H15 C15 C14 114.15(19) . . ?
H15 C15 C16 114.2(2) . . ?
C10 C8 C9 123.3(3) . . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 C10 118.5(3) . . ?
C12 C10 C8 112.9(3) . . ?
C11 C10 C8 111.9(3) . . ?
C11 C10 C12 109.6(4) . . ?
H10 C10 C8 107.38(17) . . ?
H10 C10 C12 107.4(2) . . ?
H10 C10 C11 107.4(3) . . ?
C6 C7 C8 121.6(3) . . ?
H7 C7 C8 119.2(2) . . ?
H7 C7 C6 119.2(2) . . ?
C6 C5 C4 121.9(3) . . ?
H5 C5 C4 119.0(2) . . ?
H5 C5 C6 119.0(2) . . ?
C15 C16 N2 124.0(3) . . ?
C17 C16 N2 121.0(3) . . ?
C17 C16 C15 115.0(3) . . ?
C19 C18 N2 111.0(3) . . ?
H18a C18 N2 109.43(19) . . ?
H18a C18 C19 109.4(2) . . ?
H18b C18 N2 109.4(2) . . ?
H18b C18 C19 109.4(3) . . ?
H18b C18 H18a 108.0 . . ?
H1a C1 C3 109.5 . . ?
H1b C1 C3 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C3 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H13a C13 C14 109.5 . . ?
H13b C13 C14 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C14 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C21 C20 N3 111.5(4) . . ?
H20a C20 N3 109.33(19) . . ?
H20a C20 C21 109.3(2) . . ?
H20b C20 N3 109.3(2) . . ?
H20b C20 C21 109.3(3) . . ?
H20b C20 H20a 108.0 . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C1 C3 C4 112.1(4) . . ?
C2 C3 C4 111.8(3) . . ?
C2 C3 C1 109.0(4) . . ?
H3 C3 C4 107.91(17) . . ?
H3 C3 C1 107.9(2) . . ?
H3 C3 C2 107.9(3) . . ?
C22 C23 N3 112.3(4) . . ?
H23a C23 N3 109.1(2) . . ?
H23a C23 C22 109.1(3) . . ?
H23b C23 N3 109.14(19) . . ?
H23b C23 C22 109.1(2) . . ?
H23b C23 H23a 107.9 . . ?
C18 C19 N3 114.1(3) . . ?
H19a C19 N3 108.73(18) . . ?
H19a C19 C18 108.7(2) . . ?
H19b C19 N3 108.7(2) . . ?
H19b C19 C18 108.7(3) . . ?
H19b C19 H19a 107.6 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C5 C6 C7 119.6(3) . . ?
H6 C6 C7 120.2(2) . . ?
H6 C6 C5 120.2(2) . . ?
C23 C22 O1 111.4(4) . . ?
H22a C22 O1 109.4(2) . . ?
H22a C22 C23 109.4(3) . . ?
H22b C22 O1 109.4(2) . . ?
H22b C22 C23 109.4(2) . . ?
H22b C22 H22a 108.0 . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H2a C2 C3 109.5 . . ?
H2b C2 C3 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C3 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C30 C29 C28 104.9(5) . . ?
H29a C29 C28 110.8(3) . . ?
H29a C29 C30 110.8(4) . . ?
H29b C29 C28 110.8(4) . . ?
H29b C29 C30 110.8(4) . . ?
H29b C29 H29a 108.8 . . ?
C29 C28 O3 106.7(4) . . ?
H28a C28 O3 110.4(3) . . ?
H28a C28 C29 110.4(4) . . ?
H28b C28 O3 110.4(3) . . ?
H28b C28 C29 110.4(4) . . ?
H28b C28 H28a 108.6 . . ?
C30 C31 O3 106.9(5) . . ?
H31a C31 O3 110.3(4) . . ?
H31a C31 C30 110.3(5) . . ?
H31b C31 O3 110.3(3) . . ?
H31b C31 C30 110.3(4) . . ?
H31b C31 H31a 108.6 . . ?
C20 C21 O1 111.8(4) . . ?
H21a C21 O1 109.3(2) . . ?
H21a C21 C20 109.3(2) . . ?
H21b C21 O1 109.3(2) . . ?
H21b C21 C20 109.3(3) . . ?
H21b C21 H21a 107.9 . . ?
C26 C27 O2 107.0(7) . . ?
H27b C27 O2 110.3(6) . . ?
H27b C27 C26 110.3(7) . . ?
H27a C27 O2 110.3(6) . . ?
H27a C27 C26 110.3(7) . . ?
H27a C27 H27b 108.6 . . ?
Cl3 Li1 Cl2 96.4(2) . . ?
O3 Li1 Cl2 116.9(4) . . ?
O3 Li1 Cl3 109.9(3) . . ?
C31 C30 C29 107.5(5) . . ?
H30a C30 C29 110.2(5) . . ?
H30a C30 C31 110.2(5) . . ?
H30b C30 C29 110.2(4) . . ?
H30b C30 C31 110.2(4) . . ?
H30b C30 H30a 108.5 . . ?
C25 C24 O2 108.4(8) . . ?
H24a C24 O2 110.0(7) . . ?
H24a C24 C25 110.0(7) . . ?
H24b C24 O2 110.0(7) . . ?
H24b C24 C25 110.0(9) . . ?
H24b C24 H24a 108.4 . . ?
C26 C25 C24 104.6(8) . . ?
H25a C25 C24 110.8(8) . . ?
H25a C25 C26 110.8(10) . . ?
H25b C25 C24 110.8(8) . . ?
H25b C25 C26 110.8(9) . . ?
H25b C25 H25a 108.9 . . ?
C25 C26 C27 106.2(8) . . ?
H26b C26 C27 110.5(7) . . ?
H26b C26 C25 110.5(10) . . ?
H26a C26 C27 110.5(6) . . ?
H26a C26 C25 110.5(9) . . ?
H26a C26 H26b 108.7 . . ?
O2a C27a C26a 106.8(11) . . ?
H27d C27a C26a 110.4(15) . . ?
H27d C27a O2a 110.4(16) . . ?
H27c C27a C26a 110.4(14) . . ?
H27c C27a O2a 110.4(14) . . ?
H27c C27a H27d 108.6 . . ?
C25a C26a C27a 105.4(10) . . ?
H26d C26a C27a 110.7(14) . . ?
H26d C26a C25a 110.7(17) . . ?
H26c C26a C27a 110.7(15) . . ?
H26c C26a C25a 110.7(17) . . ?
H26c C26a H26d 108.8 . . ?
C24a C25a C26a 101.6(12) . . ?
H25d C25a C26a 111.5(19) . . ?
H25d C25a C24a 111.5(13) . . ?
H25c C25a C26a 111.5(14) . . ?
H25c C25a C24a 111.5(12) . . ?
H25c C25a H25d 109.3 . . ?
O2a C24a C25a 102.5(13) . . ?
H24c C24a C25a 111.3(10) . . ?
H24c C24a O2a 111.3(11) . . ?
H24d C24a C25a 111.3(14) . . ?
H24d C24a O2a 111.3(15) . . ?
H24d C24a H24c 109.16627966(2) . . ?
C24a O2a C27a 110.9(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O2 C27 1 1.4300 0.0200 0.0131
C24 O2 1 1.4300 0.0200 0.0373
C24 C27 1 2.3360 0.0400 0.0340
C24 C25 1 1.5400 0.0200 0.0872
C24 C26 1 2.5150 0.0400 0.1922
C25 C27 1 2.5150 0.0400 0.1697
C25 C26 1 1.5400 0.0200 0.0575
C25 C26 1 1.5400 0.0200 0.0575
C26 C27 1 1.5400 0.0200 0.0897
C26a C27a 1 1.5400 0.0200 0.0536
C25a C27a 1 2.5150 0.0400 0.0991
C25a C26a 1 1.5400 0.0200 -0.0097
C25a C26a 1 1.5400 0.0200 -0.0097
C24a C27a 1 2.3360 0.0400 0.0251
C24a C26a 1 2.5150 0.0400 0.1317
C24a C25a 1 1.5400 0.0200 0.0143
C24a O2a 1 1.4300 0.0200 0.0037
O2a C27a 1 1.4300 0.0200 0.0509

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O2 C25 1 1
O2 C26 1 2
O2a C26a 1 2
O2a C25a 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.3060 0.0024 0.0024
2 0.0200 2.3033 0.0021 0.0021

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O2 C27 0.0100
O2 C24 0.0100
C27 C26 0.0100
C24 C25 0.0100
C25 C26 0.0100
C27a C26a 0.0100
C27a O2a 0.0100
C26a C25a 0.0100
C25a C24a 0.0100
C24a O2a 0.0100

####################################################################### 
# 
# 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_1Yb
_audit_block_doi                 10.5517/ccdc.csd.cc2c79pm
_database_code_depnum_ccdc_archive 'CCDC 2181770'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9753(17)
_cell_length_b                   11.5275(16)
_cell_length_c                   17.147(3)
_cell_angle_alpha                103.943(5)
_cell_angle_beta                 94.042(6)
_cell_angle_gamma                116.603(5)
_cell_volume                     1842.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.457
_cell_measurement_theta_min      2.929
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.579
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6572
_reflns_number_total             7900
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.078
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_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 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3Y
_audit_block_doi                 10.5517/ccdc.csd.cc2c79vs
_database_code_depnum_ccdc_archive 'CCDC 2181775'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H65 N4 O Si Y'
_chemical_formula_sum            'C39 H65 N4 O Si Y'
_chemical_formula_weight         722.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1438(11)
_cell_length_b                   11.2147(12)
_cell_length_c                   21.504(2)
_cell_angle_alpha                86.101(2)
_cell_angle_beta                 84.965(2)
_cell_angle_gamma                69.8760(10)
_cell_volume                     2511.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5343
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.1374
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22403
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6409
_reflns_number_total             11332
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         11332
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.033
_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)+(0.1035P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H4-H37
 2 with sigma of 0.02
 H37-H4
 2.1 with sigma of 0.02
3. Rigid bond restraints
 Si1, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(Si1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Riding coordinates:
 N4(H4)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C30(H30), C10(H10), C37(H37)
5.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C18(H18A,
 H18B), C19(H19A,H19B), C22(H22A,H22B)
5.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C33(H33), C7(H7), C5(H5), C34(H34), C35(H35), C6(H6)
5.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C1(H1A,H1B,H1C), C17(H17A,H17B,H17C),
 C12(H12A,H12B,H12C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C11(H11A,H11B,
 H11C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C27(H27A,H27B,H27C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.60582(4) 0.65799(4) 0.24378(2) 0.04461(16) Uani 1 1 d . . . . .
Si1 Si 0.79569(16) 0.33291(15) 0.16709(7) 0.0746(4) Uani 1 1 d . U . . .
N4 N 0.4183(3) 0.6268(3) 0.25168(17) 0.0543(9) Uani 1 1 d . . . . .
H4 H 0.467316 0.549558 0.258269 0.065 Uiso 1 1 d DR . . . .
N1 N 0.6016(3) 0.8070(3) 0.16081(15) 0.0494(9) Uani 1 1 d . . . . .
N2 N 0.6613(4) 0.8062(4) 0.29423(16) 0.0589(10) Uani 1 1 d . . . . .
O1 O 0.5209(4) 0.4216(4) 0.42155(17) 0.0917(12) Uani 1 1 d . . . . .
N3 N 0.6637(4) 0.5710(4) 0.35701(16) 0.0583(10) Uani 1 1 d . . . . .
C29 C 0.2188(4) 0.8029(5) 0.2584(2) 0.0569(12) Uani 1 1 d . . . . .
C28 C 0.2861(4) 0.6707(4) 0.25512(19) 0.0502(10) Uani 1 1 d . . . . .
C9 C 0.6263(5) 0.7613(4) 0.09770(19) 0.0536(11) Uani 1 1 d . . . . .
C4 C 0.5315(5) 0.7406(5) 0.0664(2) 0.0608(12) Uani 1 1 d . . . . .
C14 C 0.5711(5) 0.9313(5) 0.1664(2) 0.0577(12) Uani 1 1 d . . . . .
C16 C 0.6206(5) 0.9315(5) 0.2799(2) 0.0661(14) Uani 1 1 d . . . . .
C24 C 0.7791(5) 0.4829(5) 0.2017(2) 0.0683(14) Uani 1 1 d . . . . .
H24A H 0.821574 0.523459 0.170168 0.082 Uiso 1 1 calc R . . . .
H24B H 0.836320 0.456283 0.235393 0.082 Uiso 1 1 calc R . . . .
C3 C 0.3926(5) 0.7749(6) 0.0929(2) 0.0732(15) Uani 1 1 d . . . . .
H3 H 0.387691 0.800881 0.135908 0.088 Uiso 1 1 calc R . . . .
C20 C 0.5663(5) 0.6196(5) 0.4095(2) 0.0662(13) Uani 1 1 d . . . . .
H20A H 0.525740 0.710853 0.403614 0.079 Uiso 1 1 calc R . . . .
H20B H 0.608090 0.603276 0.448476 0.079 Uiso 1 1 calc R . . . .
C30 C 0.2900(5) 0.8946(5) 0.2630(2) 0.0668(13) Uani 1 1 d . . . . .
H30 H 0.375400 0.856722 0.242147 0.080 Uiso 1 1 calc R . . . .
C15 C 0.5711(5) 0.9866(5) 0.2239(2) 0.0688(14) Uani 1 1 d . . . . .
H15 H 0.531159 1.074334 0.223963 0.083 Uiso 1 1 calc R . . . .
C10 C 0.8608(5) 0.7497(6) 0.1025(3) 0.0768(16) Uani 1 1 d . . . . .
H10 H 0.836567 0.751224 0.147477 0.092 Uiso 1 1 calc R . . . .
C8 C 0.7540(5) 0.7311(5) 0.0698(2) 0.0671(14) Uani 1 1 d . . . . .
C33 C 0.0851(5) 0.8472(6) 0.2578(3) 0.0782(16) Uani 1 1 d . . . . .
H33 H 0.041500 0.934179 0.259423 0.094 Uiso 1 1 calc R . . . .
C21 C 0.4641(6) 0.5562(6) 0.4135(2) 0.0811(16) Uani 1 1 d . . . . .
H21A H 0.402517 0.588805 0.448350 0.097 Uiso 1 1 calc R . . . .
H21B H 0.418749 0.576646 0.375535 0.097 Uiso 1 1 calc R . . . .
C23 C 0.7150(6) 0.4316(6) 0.3653(3) 0.0799(16) Uani 1 1 d . . . . .
H23A H 0.761960 0.408909 0.402695 0.096 Uiso 1 1 calc R . . . .
H23B H 0.774546 0.396876 0.330002 0.096 Uiso 1 1 calc R . . . .
C36 C 0.2144(5) 0.5873(5) 0.2557(2) 0.0662(14) Uani 1 1 d . . . . .
C18 C 0.7282(6) 0.7636(6) 0.3526(2) 0.0791(17) Uani 1 1 d . . . . .
H18A H 0.671365 0.802151 0.388053 0.095 Uiso 1 1 calc R . . . .
H18B H 0.802656 0.790098 0.350903 0.095 Uiso 1 1 calc R . . . .
C7 C 0.7779(6) 0.6821(7) 0.0104(3) 0.097(2) Uani 1 1 d . . . . .
H7 H 0.860389 0.660340 -0.008541 0.116 Uiso 1 1 calc R . . . .
C2 C 0.3492(6) 0.6572(6) 0.0942(3) 0.0886(17) Uani 1 1 d . U . . .
H2A H 0.342734 0.637105 0.052168 0.133 Uiso 1 1 calc GR . . . .
H2B H 0.267226 0.675637 0.116885 0.133 Uiso 1 1 calc GR . . . .
H2C H 0.410792 0.586085 0.114208 0.133 Uiso 1 1 calc GR . . . .
C13 C 0.5318(7) 1.0238(6) 0.1112(3) 0.0910(19) Uani 1 1 d . . . . .
H13A H 0.553040 0.978060 0.073313 0.136 Uiso 1 1 calc GR . . . .
H13B H 0.576409 1.083610 0.109765 0.136 Uiso 1 1 calc GR . . . .
H13C H 0.441177 1.068349 0.115432 0.136 Uiso 1 1 calc GR . . . .
C5 C 0.5636(6) 0.6934(7) 0.0068(2) 0.0881(18) Uani 1 1 d . . . . .
H5 H 0.500601 0.680942 -0.014993 0.106 Uiso 1 1 calc R . . . .
C19 C 0.7690(5) 0.6214(6) 0.3602(2) 0.0782(16) Uani 1 1 d . . . . .
H19A H 0.835255 0.584187 0.327872 0.094 Uiso 1 1 calc R . . . .
H19B H 0.806000 0.595148 0.400250 0.094 Uiso 1 1 calc R . . . .
C1 C 0.3018(6) 0.8850(7) 0.0555(3) 0.110(2) Uani 1 1 d . . . . .
H1A H 0.328864 0.957696 0.054858 0.165 Uiso 1 1 calc GR . . . .
H1B H 0.216379 0.906147 0.074603 0.165 Uiso 1 1 calc GR . . . .
H1C H 0.303296 0.860322 0.013447 0.165 Uiso 1 1 calc GR . . . .
C17 C 0.6273(7) 1.0239(6) 0.3280(3) 0.104(2) Uani 1 1 d . . . . .
H17A H 0.587642 1.006699 0.367433 0.157 Uiso 1 1 calc GR . . . .
H17B H 0.583198 1.109686 0.313767 0.157 Uiso 1 1 calc GR . . . .
H17C H 0.715287 1.013154 0.332922 0.157 Uiso 1 1 calc GR . . . .
C34 C 0.0169(6) 0.7698(8) 0.2551(3) 0.095(2) Uani 1 1 d . . . . .
H34 H -0.071544 0.802729 0.253052 0.114 Uiso 1 1 calc R . . . .
C22 C 0.6118(7) 0.3733(6) 0.3705(3) 0.0895(18) Uani 1 1 d . . . . .
H22A H 0.568261 0.391137 0.332036 0.107 Uiso 1 1 calc R . . . .
H22B H 0.650104 0.281849 0.376248 0.107 Uiso 1 1 calc R . . . .
C35 C 0.0809(6) 0.6401(7) 0.2552(3) 0.0886(19) Uani 1 1 d . . . . .
H35 H 0.033643 0.586094 0.255053 0.106 Uiso 1 1 calc R . . . .
C37 C 0.2817(7) 0.4438(6) 0.2550(4) 0.118(2) Uani 1 1 d . U . . .
H37 H 0.374103 0.427157 0.248642 0.142 Uiso 1 1 calc DR . . . .
C12 C 0.9869(6) 0.6414(7) 0.0921(3) 0.109(2) Uani 1 1 d . . . . .
H12A H 0.972206 0.561757 0.097525 0.163 Uiso 1 1 calc GR . . . .
H12B H 1.045213 0.644575 0.121805 0.163 Uiso 1 1 calc GR . . . .
H12C H 1.023082 0.649464 0.050546 0.163 Uiso 1 1 calc GR . . . .
C6 C 0.6841(7) 0.6650(7) -0.0207(3) 0.102(2) Uani 1 1 d . . . . .
H6 H 0.702490 0.633968 -0.060730 0.123 Uiso 1 1 calc R . . . .
C31 C 0.2279(6) 1.0256(6) 0.2308(4) 0.107(2) Uani 1 1 d . . . . .
H31A H 0.208820 1.014708 0.189331 0.161 Uiso 1 1 calc GR . . . .
H31B H 0.285947 1.072409 0.228663 0.161 Uiso 1 1 calc GR . . . .
H31C H 0.150196 1.071364 0.254305 0.161 Uiso 1 1 calc GR . . . .
C32 C 0.3090(6) 0.9078(6) 0.3331(3) 0.0925(19) Uani 1 1 d . . . . .
H32A H 0.231364 0.965078 0.352260 0.139 Uiso 1 1 calc GR . . . .
H32B H 0.377443 0.940510 0.335509 0.139 Uiso 1 1 calc GR . . . .
H32C H 0.329703 0.826046 0.354452 0.139 Uiso 1 1 calc GR . . . .
C11 C 0.8797(7) 0.8745(7) 0.0830(4) 0.129(3) Uani 1 1 d . . . . .
H11A H 0.898352 0.877847 0.038576 0.193 Uiso 1 1 calc GR . . . .
H11B H 0.949725 0.881258 0.103765 0.193 Uiso 1 1 calc GR . . . .
H11C H 0.803013 0.943534 0.094143 0.193 Uiso 1 1 calc GR . . . .
C39 C 0.2412(10) 0.3867(10) 0.2014(5) 0.163(3) Uani 1 1 d . U . . .
H39A H 0.164041 0.369239 0.214398 0.244 Uiso 1 1 calc GR . . . .
H39B H 0.307918 0.309078 0.189983 0.244 Uiso 1 1 calc GR . . . .
H39C H 0.226182 0.445723 0.166042 0.244 Uiso 1 1 calc GR . . . .
C38 C 0.2578(10) 0.3757(10) 0.3139(5) 0.172(4) Uani 1 1 d . U . . .
H38A H 0.294884 0.399983 0.347383 0.259 Uiso 1 1 calc GR . . . .
H38B H 0.295811 0.285699 0.308993 0.259 Uiso 1 1 calc GR . . . .
H38C H 0.167144 0.397378 0.323225 0.259 Uiso 1 1 calc GR . . . .
C27 C 0.8043(7) 0.2031(7) 0.2259(3) 0.1138(17) Uani 1 1 d . U . . .
H27A H 0.879772 0.185087 0.248377 0.171 Uiso 1 1 calc GR . . . .
H27B H 0.807916 0.128404 0.205442 0.171 Uiso 1 1 calc GR . . . .
H27C H 0.729817 0.228273 0.254589 0.171 Uiso 1 1 calc GR . . . .
C25 C 0.9404(7) 0.2717(7) 0.1151(3) 0.1173(17) Uani 1 1 d . U . . .
H25A H 0.960999 0.341469 0.094463 0.176 Uiso 1 1 calc GR . . . .
H25B H 0.925872 0.220531 0.084542 0.176 Uiso 1 1 calc GR . . . .
H25C H 1.010199 0.220877 0.139126 0.176 Uiso 1 1 calc GR . . . .
C26 C 0.6581(8) 0.3507(9) 0.1218(4) 0.146(2) Uani 1 1 d . U . . .
H26A H 0.583419 0.361208 0.149676 0.219 Uiso 1 1 calc GR . . . .
H26B H 0.675413 0.276328 0.098145 0.219 Uiso 1 1 calc GR . . . .
H26C H 0.643581 0.423995 0.093797 0.219 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N4 2.225(3) . ?
Y1 H4 2.2613 . ?
Y1 N1 2.352(4) . ?
Y1 N2 2.323(3) . ?
Y1 N3 2.611(4) . ?
Y1 C24 2.393(5) . ?
Si1 C24 1.831(5) . ?
Si1 C27 1.845(7) . ?
Si1 C25 1.829(6) . ?
Si1 C26 1.834(7) . ?
N4 H4 0.8600 . ?
N4 C28 1.380(5) . ?
N1 C9 1.453(5) . ?
N1 C14 1.328(6) . ?
N2 C16 1.342(7) . ?
N2 C18 1.482(6) . ?
O1 C21 1.426(7) . ?
O1 C22 1.425(7) . ?
N3 C20 1.488(6) . ?
N3 C23 1.472(7) . ?
N3 C19 1.476(6) . ?
C29 C28 1.416(6) . ?
C29 C30 1.512(6) . ?
C29 C33 1.400(7) . ?
C28 C36 1.423(6) . ?
C9 C4 1.392(6) . ?
C9 C8 1.430(7) . ?
C4 C3 1.527(7) . ?
C4 C5 1.391(7) . ?
C14 C15 1.420(6) . ?
C14 C13 1.513(7) . ?
C16 C15 1.385(7) . ?
C16 C17 1.538(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C3 H3 0.9800 . ?
C3 C2 1.553(8) . ?
C3 C1 1.531(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.530(7) . ?
C30 H30 0.9800 . ?
C30 C31 1.537(8) . ?
C30 C32 1.563(7) . ?
C15 H15 0.9300 . ?
C10 H10 0.9800 . ?
C10 C8 1.513(7) . ?
C10 C12 1.519(8) . ?
C10 C11 1.513(8) . ?
C8 C7 1.393(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.343(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.499(8) . ?
C36 C35 1.400(7) . ?
C36 C37 1.523(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.503(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.363(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.358(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.381(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C35 H35 0.9300 . ?
C37 H37 0.9800 . ?
C37 C39 1.529(11) . ?
C37 C38 1.485(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 H6 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 Y1 H4 22.1 . . ?
N4 Y1 N1 107.77(13) . . ?
N4 Y1 N2 127.65(13) . . ?
N4 Y1 N3 94.69(13) . . ?
N4 Y1 C24 113.56(15) . . ?
N1 Y1 H4 123.8 . . ?
N1 Y1 N3 150.31(12) . . ?
N1 Y1 C24 97.96(16) . . ?
N2 Y1 H4 139.0 . . ?
N2 Y1 N1 79.86(13) . . ?
N2 Y1 N3 70.98(13) . . ?
N2 Y1 C24 116.45(16) . . ?
N3 Y1 H4 83.5 . . ?
C24 Y1 H4 94.6 . . ?
C24 Y1 N3 90.26(16) . . ?
C24 Si1 C27 113.0(3) . . ?
C24 Si1 C26 110.8(3) . . ?
C25 Si1 C24 113.7(3) . . ?
C25 Si1 C27 104.9(4) . . ?
C25 Si1 C26 107.4(4) . . ?
C26 Si1 C27 106.5(4) . . ?
Y1 N4 H4 81.4 . . ?
C28 N4 Y1 152.0(3) . . ?
C28 N4 H4 126.3 . . ?
C9 N1 Y1 117.7(3) . . ?
C14 N1 Y1 125.4(3) . . ?
C14 N1 C9 116.8(4) . . ?
C16 N2 Y1 124.6(3) . . ?
C16 N2 C18 117.0(4) . . ?
C18 N2 Y1 117.7(3) . . ?
C22 O1 C21 109.7(4) . . ?
C20 N3 Y1 118.5(3) . . ?
C23 N3 Y1 115.4(3) . . ?
C23 N3 C20 107.4(4) . . ?
C23 N3 C19 108.8(4) . . ?
C19 N3 Y1 96.7(3) . . ?
C19 N3 C20 109.2(4) . . ?
C28 C29 C30 120.6(4) . . ?
C33 C29 C28 118.9(5) . . ?
C33 C29 C30 120.5(5) . . ?
N4 C28 C29 119.3(4) . . ?
N4 C28 C36 122.1(4) . . ?
C29 C28 C36 118.5(4) . . ?
C4 C9 N1 121.6(4) . . ?
C4 C9 C8 120.7(4) . . ?
C8 C9 N1 117.6(4) . . ?
C9 C4 C3 123.0(4) . . ?
C5 C4 C9 118.2(5) . . ?
C5 C4 C3 118.7(5) . . ?
N1 C14 C15 123.0(4) . . ?
N1 C14 C13 121.4(4) . . ?
C15 C14 C13 115.6(4) . . ?
N2 C16 C15 124.8(4) . . ?
N2 C16 C17 119.4(5) . . ?
C15 C16 C17 115.8(5) . . ?
Y1 C24 H24A 103.2 . . ?
Y1 C24 H24B 103.2 . . ?
Si1 C24 Y1 136.0(3) . . ?
Si1 C24 H24A 103.2 . . ?
Si1 C24 H24B 103.2 . . ?
H24A C24 H24B 105.1 . . ?
C4 C3 H3 108.3 . . ?
C4 C3 C2 110.1(5) . . ?
C4 C3 C1 112.0(5) . . ?
C2 C3 H3 108.3 . . ?
C1 C3 H3 108.3 . . ?
C1 C3 C2 109.7(5) . . ?
N3 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
N3 C20 C21 111.2(4) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C29 C30 H30 107.2 . . ?
C29 C30 C31 114.3(5) . . ?
C29 C30 C32 109.7(4) . . ?
C31 C30 H30 107.2 . . ?
C31 C30 C32 111.0(5) . . ?
C32 C30 H30 107.2 . . ?
C14 C15 H15 114.7 . . ?
C16 C15 C14 130.7(5) . . ?
C16 C15 H15 114.7 . . ?
C8 C10 H10 107.6 . . ?
C8 C10 C12 112.2(5) . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C8 112.2(5) . . ?
C11 C10 C12 109.4(5) . . ?
C9 C8 C10 122.6(4) . . ?
C7 C8 C9 117.1(5) . . ?
C7 C8 C10 120.3(5) . . ?
C29 C33 H33 118.5 . . ?
C34 C33 C29 123.0(6) . . ?
C34 C33 H33 118.5 . . ?
O1 C21 C20 110.7(5) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N3 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
N3 C23 C22 112.4(5) . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C28 C36 C37 120.7(5) . . ?
C35 C36 C28 118.5(5) . . ?
C35 C36 C37 120.7(5) . . ?
N2 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
N2 C18 C19 109.5(4) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 122.0(5) . . ?
C6 C7 H7 119.0 . . ?
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 . . ?
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 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
N3 C19 C18 113.8(5) . . ?
N3 C19 H19A 108.8 . . ?
N3 C19 H19B 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
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 . . ?
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 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(5) . . ?
C35 C34 H34 120.7 . . ?
O1 C22 C23 111.5(5) . . ?
O1 C22 H22A 109.3 . . ?
O1 C22 H22B 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.3(5) . . ?
C34 C35 H35 118.9 . . ?
C36 C37 H37 108.0 . . ?
C36 C37 C39 111.3(7) . . ?
C39 C37 H37 108.0 . . ?
C38 C37 C36 113.6(7) . . ?
C38 C37 H37 108.0 . . ?
C38 C37 C39 107.7(6) . . ?
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 C6 H6 120.0 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Y1 N4 C28 C29 -5.1(9) . . . . ?
Y1 N4 C28 C36 175.1(4) . . . . ?
Y1 N1 C9 C4 80.2(5) . . . . ?
Y1 N1 C9 C8 -96.2(4) . . . . ?
Y1 N1 C14 C15 17.9(6) . . . . ?
Y1 N1 C14 C13 -161.1(4) . . . . ?
Y1 N2 C16 C15 -19.0(7) . . . . ?
Y1 N2 C16 C17 160.7(4) . . . . ?
Y1 N2 C18 C19 11.0(6) . . . . ?
Y1 N3 C20 C21 78.4(5) . . . . ?
Y1 N3 C23 C22 -79.7(5) . . . . ?
Y1 N3 C19 C18 60.4(4) . . . . ?
N4 C28 C36 C35 -176.0(4) . . . . ?
N4 C28 C36 C37 2.4(8) . . . . ?
N1 C9 C4 C3 5.7(7) . . . . ?
N1 C9 C4 C5 -178.2(5) . . . . ?
N1 C9 C8 C10 -2.3(7) . . . . ?
N1 C9 C8 C7 177.2(5) . . . . ?
N1 C14 C15 C16 12.9(8) . . . . ?
N2 C16 C15 C14 -12.4(9) . . . . ?
N2 C18 C19 N3 -53.7(6) . . . . ?
N3 C20 C21 O1 58.5(5) . . . . ?
N3 C23 C22 O1 -58.5(6) . . . . ?
C29 C28 C36 C35 4.3(7) . . . . ?
C29 C28 C36 C37 -177.4(6) . . . . ?
C29 C33 C34 C35 2.6(10) . . . . ?
C28 C29 C30 C31 147.4(5) . . . . ?
C28 C29 C30 C32 -87.2(6) . . . . ?
C28 C29 C33 C34 0.9(8) . . . . ?
C28 C36 C35 C34 -0.9(9) . . . . ?
C28 C36 C37 C39 -125.7(6) . . . . ?
C28 C36 C37 C38 112.5(7) . . . . ?
C9 N1 C14 C15 -166.2(4) . . . . ?
C9 N1 C14 C13 14.8(6) . . . . ?
C9 C4 C3 C2 -125.9(5) . . . . ?
C9 C4 C3 C1 111.6(6) . . . . ?
C9 C4 C5 C6 1.4(9) . . . . ?
C9 C8 C7 C6 1.0(10) . . . . ?
C4 C9 C8 C10 -178.8(5) . . . . ?
C4 C9 C8 C7 0.7(8) . . . . ?
C4 C5 C6 C7 0.3(11) . . . . ?
C14 N1 C9 C4 -96.0(5) . . . . ?
C14 N1 C9 C8 87.6(5) . . . . ?
C16 N2 C18 C19 -178.8(4) . . . . ?
C3 C4 C5 C6 177.7(6) . . . . ?
C20 N3 C23 C22 54.9(5) . . . . ?
C20 N3 C19 C18 -62.9(5) . . . . ?
C30 C29 C28 N4 -4.6(6) . . . . ?
C30 C29 C28 C36 175.2(4) . . . . ?
C30 C29 C33 C34 -178.6(6) . . . . ?
C10 C8 C7 C6 -179.4(6) . . . . ?
C8 C9 C4 C3 -178.0(5) . . . . ?
C8 C9 C4 C5 -1.9(8) . . . . ?
C8 C7 C6 C5 -1.5(12) . . . . ?
C33 C29 C28 N4 175.9(4) . . . . ?
C33 C29 C28 C36 -4.3(7) . . . . ?
C33 C29 C30 C31 -33.1(7) . . . . ?
C33 C29 C30 C32 92.3(6) . . . . ?
C33 C34 C35 C36 -2.6(10) . . . . ?
C21 O1 C22 C23 59.0(6) . . . . ?
C23 N3 C20 C21 -54.6(5) . . . . ?
C23 N3 C19 C18 -179.8(4) . . . . ?
C18 N2 C16 C15 171.5(5) . . . . ?
C18 N2 C16 C17 -8.7(7) . . . . ?
C13 C14 C15 C16 -168.0(5) . . . . ?
C5 C4 C3 C2 58.0(7) . . . . ?
C5 C4 C3 C1 -64.4(7) . . . . ?
C19 N3 C20 C21 -172.4(4) . . . . ?
C19 N3 C23 C22 173.0(4) . . . . ?
C17 C16 C15 C14 167.8(5) . . . . ?
C22 O1 C21 C20 -59.0(6) . . . . ?
C35 C36 C37 C39 52.6(9) . . . . ?
C35 C36 C37 C38 -69.2(9) . . . . ?
C37 C36 C35 C34 -179.2(7) . . . . ?
C12 C10 C8 C9 140.0(6) . . . . ?
C12 C10 C8 C7 -39.6(8) . . . . ?
C11 C10 C8 C9 -96.4(7) . . . . ?
C11 C10 C8 C7 84.1(7) . . . . ?
C27 Si1 C24 Y1 -85.0(5) . . . . ?
C25 Si1 C24 Y1 155.6(4) . . . . ?
C26 Si1 C24 Y1 34.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.329 -0.021 0.500 589.4 171.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2Y
_audit_block_doi                 10.5517/ccdc.csd.cc2c79rp
_database_code_depnum_ccdc_archive 'CCDC 2181772'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H58 N3 O Si2 Y'
_chemical_formula_sum            'C31 H58 N3 O Si2 Y'
_chemical_formula_weight         633.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.519(2)
_cell_length_b                   17.466(3)
_cell_length_c                   19.217(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.326(3)
_cell_angle_gamma                90
_cell_volume                     3815.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.966
_cell_measurement_theta_min      2.259
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1611
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27593
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.585
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4398
_reflns_number_total             6733
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6733
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.059
_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)+(0.0790P)²+4.8535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2042
_refine_special_details          ?
_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
 C30A-Si2 = Si2-C31A
 1.9 with sigma of 0.02
 C30A-Si2 = Si2-C29
 1.9 with sigma of 0.02
 C31A-Si2 = Si2-C29
 1.9 with sigma of 0.02
 C25A-Si1 = Si1-C27A
 1.9 with sigma of 0.02
 C27A-Si1 = Si1-C26A
 1.9 with sigma of 0.02
 C26A-Si1 = Si1-C25A
 1.9 with sigma of 0.02
 C27A-Si1 = Si1-C24'
 1.9 with sigma of 0.02
 C25A-Si1 = Si1-C24'
 1.9 with sigma of 0.02
 C26A-Si1 = Si1-C24'
 1.9 with sigma of 0.02
 C30A-C31A
 3.103 with sigma of 0.04
 C30A-C29
 3.103 with sigma of 0.04
 C31A-C29
 3.103 with sigma of 0.04
 C25A-C27A
 3.103 with sigma of 0.04
 C27A-C26A
 3.103 with sigma of 0.04
 C26A-C25A
 3.103 with sigma of 0.04
 C27A-C24'
 3.103 with sigma of 0.04
 C25A-C24'
 3.103 with sigma of 0.04
 C26A-C24'
 3.103 with sigma of 0.04
 Si2-C30 \\sim Si2-C30A
 with sigma of 0.02
 Si2-C31 \\sim Si2-C31A
 with sigma of 0.02
 Si2-C0AA \\sim Si2-C29
 with sigma of 0.02
 Y1-C24' \\sim Y1-C24
 with sigma of 0.02
 Si1-C24' \\sim Si1-C24
 with sigma of 0.02
 C26-C24 \\sim C25-C24 \\sim C27-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C24') \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Rigid body (RIGU) restrains
 Si2, C0AA, C30, C31, C29, C31A, C30A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C24, C27, C25, C26, C24', C27A, C25A, C26A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C24')=Sof(H24C)=
 Sof(H24D)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C0AA)=
 Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C20(H20A,
 H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C24'(H24C,H24D)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C15(H15), C5(H5)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C3(H3A,H3B,H3C),
 C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C0AA(H0AA,H0AB,H0AC), C12(H12A,H12B,
 H12C), C30(H30A,H30B,H30C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C31(H31A,
 H31B,H31C), C29(H29A,H29B,H29C), C31A(H31D,H31E,H31F), C30A(H30D,H30E,H30F),
 C27A(H27D,H27E,H27F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.51499(4) 0.38935(3) 0.27537(3) 0.0515(2) Uani 1 1 d D . . . .
Si1 Si 0.26490(19) 0.37724(13) 0.39728(11) 0.0880(6) Uani 1 1 d D U . . .
Si2 Si 0.5365(2) 0.24776(12) 0.12459(10) 0.0895(7) Uani 1 1 d D U . . .
N1 N 0.4601(4) 0.4950(2) 0.2018(2) 0.0519(11) Uani 1 1 d . . . . .
C28 C 0.4692(6) 0.2842(3) 0.1978(3) 0.0717(17) Uani 1 1 d . . . . .
H28A H 0.469169 0.240536 0.228945 0.086 Uiso 1 1 calc R . . . .
H28B H 0.387515 0.292353 0.177351 0.086 Uiso 1 1 calc R . . . .
C9 C 0.3485(5) 0.5308(3) 0.2022(3) 0.0527(13) Uani 1 1 d . . . . .
C8 C 0.3425(6) 0.5894(3) 0.2515(4) 0.0699(17) Uani 1 1 d . . . . .
N2 N 0.6926(4) 0.4507(3) 0.2800(3) 0.0753(15) Uani 1 1 d . . . . .
C14 C 0.5294(5) 0.5192(3) 0.1572(3) 0.0645(16) Uani 1 1 d . . . . .
C4 C 0.2457(5) 0.5053(3) 0.1588(3) 0.0585(14) Uani 1 1 d . . . . .
C7 C 0.2349(7) 0.6214(4) 0.2567(4) 0.084(2) Uani 1 1 d . . . . .
H7 H 0.230202 0.660700 0.288825 0.101 Uiso 1 1 calc R . . . .
N3 N 0.6691(5) 0.3296(3) 0.3742(3) 0.0694(14) Uani 1 1 d . . . . .
O1 O 0.6593(5) 0.1657(3) 0.3927(3) 0.1101(18) Uani 1 1 d . . . . .
C10 C 0.4541(8) 0.6201(4) 0.2972(5) 0.106(3) Uani 1 1 d . . . . .
H10 H 0.517346 0.582415 0.298310 0.127 Uiso 1 1 calc R . . . .
C16 C 0.7250(5) 0.4759(4) 0.2207(5) 0.081(2) Uani 1 1 d . . . . .
C6 C 0.1351(6) 0.5956(4) 0.2150(5) 0.089(2) Uani 1 1 d . . . . .
H6 H 0.062760 0.616763 0.219907 0.107 Uiso 1 1 calc R . . . .
C2 C 0.2460(6) 0.4429(4) 0.1034(3) 0.0721(17) Uani 1 1 d . . . . .
H2 H 0.327307 0.425196 0.105817 0.087 Uiso 1 1 calc R . . . .
C15 C 0.6482(6) 0.5014(4) 0.1637(4) 0.0778(19) Uani 1 1 d . . . . .
H15 H 0.680592 0.507904 0.122797 0.093 Uiso 1 1 calc R . . . .
C5 C 0.1398(5) 0.5396(4) 0.1664(4) 0.0761(18) Uani 1 1 d . . . . .
H5 H 0.070939 0.523978 0.137770 0.091 Uiso 1 1 calc R . . . .
C13 C 0.4817(7) 0.5718(4) 0.0975(4) 0.095(2) Uani 1 1 d . . . . .
H13A H 0.431213 0.543506 0.061953 0.142 Uiso 1 1 calc GR . . . .
H13B H 0.545750 0.593251 0.077650 0.142 Uiso 1 1 calc GR . . . .
H13C H 0.437773 0.612265 0.114881 0.142 Uiso 1 1 calc GR . . . .
C1 C 0.1721(7) 0.3748(4) 0.1177(5) 0.097(2) Uani 1 1 d . . . . .
H1A H 0.194879 0.358522 0.165671 0.145 Uiso 1 1 calc GR . . . .
H1B H 0.184085 0.333647 0.086501 0.145 Uiso 1 1 calc GR . . . .
H1C H 0.090552 0.389044 0.109959 0.145 Uiso 1 1 calc GR . . . .
C18 C 0.7819(7) 0.4419(5) 0.3443(5) 0.105(3) Uani 1 1 d . . . . .
H18A H 0.810914 0.491764 0.361214 0.126 Uiso 1 1 calc R . . . .
H18B H 0.847790 0.412003 0.333677 0.126 Uiso 1 1 calc R . . . .
C19 C 0.7261(8) 0.4023(5) 0.3996(4) 0.100(3) Uani 1 1 d . . . . .
H19A H 0.785730 0.392097 0.440273 0.120 Uiso 1 1 calc R . . . .
H19B H 0.667812 0.435948 0.414529 0.120 Uiso 1 1 calc R . . . .
C21 C 0.7035(7) 0.1994(4) 0.3352(4) 0.094(2) Uani 1 1 d . . . . .
H21A H 0.639849 0.204088 0.295634 0.113 Uiso 1 1 calc R . . . .
H21B H 0.762390 0.165709 0.320911 0.113 Uiso 1 1 calc R . . . .
C20 C 0.7562(6) 0.2754(4) 0.3516(4) 0.085(2) Uani 1 1 d . . . . .
H20A H 0.783906 0.295709 0.310258 0.101 Uiso 1 1 calc R . . . .
H20B H 0.823366 0.270618 0.388970 0.101 Uiso 1 1 calc R . . . .
C17 C 0.8554(6) 0.4827(6) 0.2157(6) 0.132(4) Uani 1 1 d . . . . .
H17A H 0.892562 0.517056 0.251552 0.197 Uiso 1 1 calc GR . . . .
H17B H 0.864022 0.502184 0.170121 0.197 Uiso 1 1 calc GR . . . .
H17C H 0.891636 0.433202 0.222374 0.197 Uiso 1 1 calc GR . . . .
C22 C 0.5750(8) 0.2153(5) 0.4123(4) 0.100(3) Uani 1 1 d . . . . .
H22A H 0.542888 0.192819 0.451239 0.120 Uiso 1 1 calc R . . . .
H22B H 0.511199 0.220951 0.372999 0.120 Uiso 1 1 calc R . . . .
C23 C 0.6237(7) 0.2921(5) 0.4336(3) 0.093(2) Uani 1 1 d . . . . .
H23A H 0.562611 0.323652 0.448189 0.112 Uiso 1 1 calc R . . . .
H23B H 0.686766 0.286949 0.473381 0.112 Uiso 1 1 calc R . . . .
C3 C 0.2048(8) 0.4736(6) 0.0286(4) 0.119(3) Uani 1 1 d . . . . .
H3A H 0.120780 0.479013 0.020676 0.179 Uiso 1 1 calc GR . . . .
H3B H 0.227475 0.438465 -0.005208 0.179 Uiso 1 1 calc GR . . . .
H3C H 0.240459 0.522560 0.023510 0.179 Uiso 1 1 calc GR . . . .
C24 C 0.3967(10) 0.4168(6) 0.3645(6) 0.095(3) Uani 0.663(9) 1 d D U P A 1
H24A H 0.454764 0.418555 0.407090 0.115 Uiso 0.663(9) 1 calc R . P A 1
H24B H 0.374467 0.469738 0.354740 0.115 Uiso 0.663(9) 1 calc R . P A 1
C27 C 0.2895(18) 0.2827(9) 0.4391(10) 0.144(5) Uani 0.663(9) 1 d D U P A 1
H27A H 0.371103 0.277346 0.459035 0.216 Uiso 0.663(9) 1 calc GR . P A 1
H27B H 0.267975 0.243461 0.404459 0.216 Uiso 0.663(9) 1 calc GR . P A 1
H27C H 0.242345 0.277913 0.475756 0.216 Uiso 0.663(9) 1 calc GR . P A 1
C11 C 0.4913(11) 0.6946(7) 0.2665(7) 0.172(5) Uani 1 1 d . U . . .
H11A H 0.516778 0.684522 0.222240 0.257 Uiso 1 1 calc GR . . . .
H11B H 0.554857 0.716981 0.298584 0.257 Uiso 1 1 calc GR . . . .
H11C H 0.425958 0.729374 0.259324 0.257 Uiso 1 1 calc GR . . . .
C0AA C 0.6954(11) 0.2347(10) 0.1456(8) 0.134(5) Uani 0.663(9) 1 d D U P A 1
H0AA H 0.732467 0.283358 0.156917 0.201 Uiso 0.663(9) 1 calc GR . P A 1
H0AB H 0.723871 0.213053 0.105624 0.201 Uiso 0.663(9) 1 calc GR . P A 1
H0AC H 0.713485 0.200868 0.185203 0.201 Uiso 0.663(9) 1 calc GR . P A 1
C12 C 0.4365(12) 0.6379(7) 0.3727(7) 0.174(5) Uani 1 1 d . U . . .
H12A H 0.379959 0.678328 0.372183 0.262 Uiso 1 1 calc GR . . . .
H12B H 0.510012 0.653490 0.399906 0.262 Uiso 1 1 calc GR . . . .
H12C H 0.408434 0.592891 0.393424 0.262 Uiso 1 1 calc GR . . . .
C30 C 0.4942(13) 0.3121(8) 0.0468(6) 0.107(4) Uani 0.663(9) 1 d D U P A 1
H30A H 0.410578 0.319871 0.039115 0.161 Uiso 0.663(9) 1 calc GR . P A 1
H30B H 0.516890 0.288895 0.005760 0.161 Uiso 0.663(9) 1 calc GR . P A 1
H30C H 0.533356 0.360441 0.055646 0.161 Uiso 0.663(9) 1 calc GR . P A 1
C25 C 0.1375(14) 0.3802(10) 0.3217(11) 0.165(6) Uani 0.663(9) 1 d D U P A 1
H25A H 0.068333 0.359986 0.337033 0.248 Uiso 0.663(9) 1 calc GR . P A 1
H25B H 0.156071 0.349891 0.283286 0.248 Uiso 0.663(9) 1 calc GR . P A 1
H25C H 0.123303 0.432148 0.306371 0.248 Uiso 0.663(9) 1 calc GR . P A 1
C26 C 0.2203(16) 0.4365(10) 0.4661(9) 0.156(5) Uani 0.663(9) 1 d D U P A 1
H26A H 0.186380 0.404770 0.498363 0.234 Uiso 0.663(9) 1 calc GR . P A 1
H26B H 0.163171 0.473339 0.445290 0.234 Uiso 0.663(9) 1 calc GR . P A 1
H26C H 0.287698 0.462681 0.491087 0.234 Uiso 0.663(9) 1 calc GR . P A 1
C31 C 0.4713(14) 0.1501(7) 0.0948(7) 0.120(5) Uani 0.663(9) 1 d D U P A 1
H31A H 0.485865 0.114616 0.133431 0.180 Uiso 0.663(9) 1 calc GR . P A 1
H31B H 0.507399 0.131513 0.056423 0.180 Uiso 0.663(9) 1 calc GR . P A 1
H31C H 0.388079 0.155074 0.079692 0.180 Uiso 0.663(9) 1 calc GR . P A 1
C29 C 0.6845(17) 0.2983(17) 0.1271(17) 0.148(9) Uani 0.337(9) 1 d D U P A 2
H29A H 0.671860 0.348121 0.106175 0.222 Uiso 0.337(9) 1 calc GR . P A 2
H29B H 0.733325 0.268685 0.101166 0.222 Uiso 0.337(9) 1 calc GR . P A 2
H29C H 0.722638 0.303345 0.175112 0.222 Uiso 0.337(9) 1 calc GR . P A 2
C31A C 0.602(3) 0.1471(10) 0.1353(18) 0.157(9) Uani 0.337(9) 1 d D U P A 2
H31D H 0.684625 0.150509 0.152827 0.235 Uiso 0.337(9) 1 calc GR . P A 2
H31E H 0.589949 0.121664 0.090418 0.235 Uiso 0.337(9) 1 calc GR . P A 2
H31F H 0.563932 0.118671 0.167957 0.235 Uiso 0.337(9) 1 calc GR . P A 2
C30A C 0.456(3) 0.264(2) 0.0327(9) 0.159(9) Uani 0.337(9) 1 d D U P A 2
H30D H 0.405790 0.220615 0.018477 0.238 Uiso 0.337(9) 1 calc GR . P A 2
H30E H 0.511215 0.269763 0.000952 0.238 Uiso 0.337(9) 1 calc GR . P A 2
H30F H 0.408366 0.309190 0.031827 0.238 Uiso 0.337(9) 1 calc GR . P A 2
C24' C 0.3403(18) 0.3818(15) 0.3195(9) 0.115(7) Uani 0.337(9) 1 d D U P A 2
H24C H 0.298566 0.424602 0.294798 0.138 Uiso 0.337(9) 1 calc R . P A 2
H24D H 0.305954 0.337164 0.293954 0.138 Uiso 0.337(9) 1 calc R . P A 2
C27A C 0.1048(12) 0.4063(16) 0.3749(16) 0.135(7) Uani 0.337(9) 1 d D U P A 2
H27D H 0.085252 0.439839 0.410865 0.203 Uiso 0.337(9) 1 calc GR . P A 2
H27E H 0.056037 0.361421 0.372300 0.203 Uiso 0.337(9) 1 calc GR . P A 2
H27F H 0.091832 0.432213 0.330315 0.203 Uiso 0.337(9) 1 calc GR . P A 2
C25A C 0.334(2) 0.4291(15) 0.4804(10) 0.134(7) Uani 0.337(9) 1 d D U P A 2
H25D H 0.299127 0.478968 0.481481 0.202 Uiso 0.337(9) 1 calc GR . P A 2
H25E H 0.416925 0.434223 0.480833 0.202 Uiso 0.337(9) 1 calc GR . P A 2
H25F H 0.320350 0.400386 0.520909 0.202 Uiso 0.337(9) 1 calc GR . P A 2
C26A C 0.259(3) 0.2689(7) 0.4154(16) 0.124(7) Uani 0.337(9) 1 d D U P A 2
H26D H 0.309833 0.257047 0.458709 0.186 Uiso 0.337(9) 1 calc GR . P A 2
H26E H 0.283952 0.241166 0.377377 0.186 Uiso 0.337(9) 1 calc GR . P A 2
H26F H 0.179653 0.254524 0.419222 0.186 Uiso 0.337(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N1 2.348(4) . ?
Y1 C28 2.370(6) . ?
Y1 N2 2.298(5) . ?
Y1 N3 2.599(5) . ?
Y1 C24 2.404(9) . ?
Y1 C24' 2.311(14) . ?
Si1 C24 1.868(11) . ?
Si1 C27 1.839(15) . ?
Si1 C25 1.891(17) . ?
Si1 C26 1.818(15) . ?
Si1 C24' 1.848(9) . ?
Si1 C27A 1.894(11) . ?
Si1 C25A 1.895(10) . ?
Si1 C26A 1.927(11) . ?
Si2 C28 1.827(7) . ?
Si2 C0AA 1.824(12) . ?
Si2 C30 1.870(11) . ?
Si2 C31 1.914(11) . ?
Si2 C29 1.914(11) . ?
Si2 C31A 1.910(11) . ?
Si2 C30A 1.879(11) . ?
N1 C9 1.431(6) . ?
N1 C14 1.331(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C9 C8 1.403(8) . ?
C9 C4 1.406(8) . ?
C8 C7 1.378(9) . ?
C8 C10 1.533(10) . ?
N2 C16 1.332(9) . ?
N2 C18 1.481(9) . ?
C14 C15 1.389(8) . ?
C14 C13 1.502(9) . ?
C4 C2 1.524(8) . ?
C4 C5 1.387(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.367(10) . ?
N3 C19 1.476(9) . ?
N3 C20 1.494(8) . ?
N3 C23 1.483(8) . ?
O1 C21 1.418(8) . ?
O1 C22 1.397(9) . ?
C10 H10 0.9800 . ?
C10 C11 1.518(13) . ?
C10 C12 1.529(14) . ?
C16 C15 1.366(10) . ?
C16 C17 1.525(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.360(9) . ?
C2 H2 0.9800 . ?
C2 C1 1.514(9) . ?
C2 C3 1.535(10) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.497(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.473(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.486(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

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 Y1 C28 102.7(2) . . ?
N1 Y1 N3 147.22(16) . . ?
N1 Y1 C24 98.3(3) . . ?
C28 Y1 N3 101.80(19) . . ?
C28 Y1 C24 120.6(3) . . ?
N2 Y1 N1 78.94(17) . . ?
N2 Y1 C28 119.4(2) . . ?
N2 Y1 N3 70.14(18) . . ?
N2 Y1 C24 118.9(3) . . ?
N2 Y1 C24' 146.6(6) . . ?
C24 Y1 N3 87.6(3) . . ?
C24' Y1 N1 95.8(6) . . ?
C24' Y1 C28 93.9(6) . . ?
C24' Y1 N3 104.0(6) . . ?
C24 Si1 C25 107.6(6) . . ?
C27 Si1 C24 113.8(7) . . ?
C27 Si1 C25 113.9(8) . . ?
C26 Si1 C24 112.1(6) . . ?
C26 Si1 C27 103.6(8) . . ?
C26 Si1 C25 105.5(8) . . ?
C24' Si1 C27A 111.9(11) . . ?
C24' Si1 C25A 118.3(11) . . ?
C24' Si1 C26A 102.9(12) . . ?
C27A Si1 C25A 108.8(11) . . ?
C27A Si1 C26A 103.9(12) . . ?
C25A Si1 C26A 109.8(12) . . ?
C28 Si2 C30 108.5(5) . . ?
C28 Si2 C31 110.3(5) . . ?
C28 Si2 C29 107.9(10) . . ?
C28 Si2 C31A 116.6(10) . . ?
C28 Si2 C30A 117.6(11) . . ?
C0AA Si2 C28 114.1(6) . . ?
C0AA Si2 C30 111.9(7) . . ?
C0AA Si2 C31 106.6(7) . . ?
C30 Si2 C31 104.9(6) . . ?
C31A Si2 C29 95.0(12) . . ?
C30A Si2 C29 105.0(13) . . ?
C30A Si2 C31A 111.4(13) . . ?
C9 N1 Y1 119.7(3) . . ?
C14 N1 Y1 120.4(4) . . ?
C14 N1 C9 119.8(4) . . ?
Y1 C28 H28A 104.1 . . ?
Y1 C28 H28B 104.1 . . ?
Si2 C28 Y1 132.5(3) . . ?
Si2 C28 H28A 104.1 . . ?
Si2 C28 H28B 104.1 . . ?
H28A C28 H28B 105.5 . . ?
C8 C9 N1 117.7(5) . . ?
C8 C9 C4 120.1(5) . . ?
C4 C9 N1 122.0(5) . . ?
C9 C8 C10 120.9(6) . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 C10 119.7(6) . . ?
C16 N2 Y1 119.5(4) . . ?
C16 N2 C18 119.7(6) . . ?
C18 N2 Y1 118.5(5) . . ?
N1 C14 C15 123.8(6) . . ?
N1 C14 C13 120.2(5) . . ?
C15 C14 C13 116.0(5) . . ?
C9 C4 C2 122.9(5) . . ?
C5 C4 C9 118.1(6) . . ?
C5 C4 C2 118.9(6) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C19 N3 Y1 96.3(4) . . ?
C19 N3 C20 111.0(6) . . ?
C19 N3 C23 108.6(6) . . ?
C20 N3 Y1 117.0(4) . . ?
C23 N3 Y1 117.1(4) . . ?
C23 N3 C20 106.3(5) . . ?
C22 O1 C21 107.8(5) . . ?
C8 C10 H10 109.2 . . ?
C11 C10 C8 109.9(8) . . ?
C11 C10 H10 109.2 . . ?
C11 C10 C12 106.5(8) . . ?
C12 C10 C8 112.8(8) . . ?
C12 C10 H10 109.2 . . ?
N2 C16 C15 124.0(6) . . ?
N2 C16 C17 119.6(7) . . ?
C15 C16 C17 116.2(7) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.1(6) . . ?
C5 C6 H6 119.5 . . ?
C4 C2 H2 107.7 . . ?
C4 C2 C3 111.7(6) . . ?
C1 C2 C4 111.7(5) . . ?
C1 C2 H2 107.7 . . ?
C1 C2 C3 110.3(6) . . ?
C3 C2 H2 107.7 . . ?
C14 C15 H15 114.9 . . ?
C16 C15 C14 130.2(6) . . ?
C16 C15 H15 114.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
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 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C18 H18A 110.0 . . ?
N2 C18 H18B 110.0 . . ?
N2 C18 C19 108.6(6) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
N3 C19 C18 112.5(6) . . ?
N3 C19 H19A 109.1 . . ?
N3 C19 H19B 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O1 C21 H21A 108.9 . . ?
O1 C21 H21B 108.9 . . ?
O1 C21 C20 113.2(7) . . ?
H21A C21 H21B 107.8 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
N3 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
C21 C20 N3 111.1(6) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
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 . . ?
O1 C22 H22A 109.0 . . ?
O1 C22 H22B 109.0 . . ?
O1 C22 C23 112.7(7) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
N3 C23 C22 110.6(6) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Y1 C24 H24A 102.4 . . ?
Y1 C24 H24B 102.4 . . ?
Si1 C24 Y1 138.8(6) . . ?
Si1 C24 H24A 102.4 . . ?
Si1 C24 H24B 102.4 . . ?
H24A C24 H24B 104.9 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
Si2 C0AA H0AA 109.5 . . ?
Si2 C0AA H0AB 109.5 . . ?
Si2 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 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 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C31A H31D 109.5 . . ?
Si2 C31A H31E 109.5 . . ?
Si2 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Si2 C30A H30D 109.5 . . ?
Si2 C30A H30E 109.5 . . ?
Si2 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Y1 C24' H24C 99.7 . . ?
Y1 C24' H24D 99.7 . . ?
Si1 C24' Y1 148.2(13) . . ?
Si1 C24' H24C 99.7 . . ?
Si1 C24' H24D 99.7 . . ?
H24C C24' H24D 104.1 . . ?
Si1 C27A H27D 109.5 . . ?
Si1 C27A H27E 109.5 . . ?
Si1 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si1 C25A H25D 109.5 . . ?
Si1 C25A H25E 109.5 . . ?
Si1 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si1 C26A H26D 109.5 . . ?
Si1 C26A H26E 109.5 . . ?
Si1 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

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
Y1 N1 C9 C8 88.1(5) . . . . ?
Y1 N1 C9 C4 -87.2(6) . . . . ?
Y1 N1 C14 C15 -19.4(8) . . . . ?
Y1 N1 C14 C13 163.6(5) . . . . ?
Y1 N2 C16 C15 32.0(9) . . . . ?
Y1 N2 C16 C17 -152.3(6) . . . . ?
Y1 N2 C18 C19 -9.1(8) . . . . ?
Y1 N3 C19 C18 -62.4(6) . . . . ?
Y1 N3 C20 C21 -78.4(6) . . . . ?
Y1 N3 C23 C22 77.5(7) . . . . ?
N1 C9 C8 C7 -175.4(6) . . . . ?
N1 C9 C8 C10 7.0(9) . . . . ?
N1 C9 C4 C2 -5.8(8) . . . . ?
N1 C9 C4 C5 175.2(5) . . . . ?
N1 C14 C15 C16 -18.9(12) . . . . ?
C9 N1 C14 C15 164.1(6) . . . . ?
C9 N1 C14 C13 -12.9(9) . . . . ?
C9 C8 C7 C6 0.8(11) . . . . ?
C9 C8 C10 C11 99.9(8) . . . . ?
C9 C8 C10 C12 -141.4(8) . . . . ?
C9 C4 C2 C1 119.6(6) . . . . ?
C9 C4 C2 C3 -116.4(7) . . . . ?
C9 C4 C5 C6 -0.8(10) . . . . ?
C8 C9 C4 C2 179.0(6) . . . . ?
C8 C9 C4 C5 0.0(8) . . . . ?
C8 C7 C6 C5 -1.7(12) . . . . ?
N2 C16 C15 C14 12.0(13) . . . . ?
N2 C18 C19 N3 53.6(9) . . . . ?
C14 N1 C9 C8 -95.4(7) . . . . ?
C14 N1 C9 C4 89.3(7) . . . . ?
C4 C9 C8 C7 0.0(9) . . . . ?
C4 C9 C8 C10 -177.6(6) . . . . ?
C7 C8 C10 C11 -77.7(10) . . . . ?
C7 C8 C10 C12 41.1(11) . . . . ?
C7 C6 C5 C4 1.7(11) . . . . ?
O1 C21 C20 N3 -58.4(8) . . . . ?
O1 C22 C23 N3 61.2(8) . . . . ?
C10 C8 C7 C6 178.5(7) . . . . ?
C16 N2 C18 C19 -171.8(6) . . . . ?
C2 C4 C5 C6 -179.8(6) . . . . ?
C5 C4 C2 C1 -61.4(8) . . . . ?
C5 C4 C2 C3 62.6(8) . . . . ?
C13 C14 C15 C16 158.2(8) . . . . ?
C18 N2 C16 C15 -165.4(7) . . . . ?
C18 N2 C16 C17 10.3(10) . . . . ?
C19 N3 C20 C21 172.5(6) . . . . ?
C19 N3 C23 C22 -174.9(6) . . . . ?
C21 O1 C22 C23 -59.6(8) . . . . ?
C20 N3 C19 C18 59.7(8) . . . . ?
C20 N3 C23 C22 -55.4(8) . . . . ?
C17 C16 C15 C14 -163.8(8) . . . . ?
C22 O1 C21 C20 58.5(8) . . . . ?
C23 N3 C19 C18 176.2(6) . . . . ?
C23 N3 C20 C21 54.5(7) . . . . ?
C27 Si1 C24 Y1 67.0(11) . . . . ?
C0AA Si2 C28 Y1 50.1(8) . . . . ?
C30 Si2 C28 Y1 -75.5(6) . . . . ?
C25 Si1 C24 Y1 -60.3(11) . . . . ?
C26 Si1 C24 Y1 -175.9(9) . . . . ?
C31 Si2 C28 Y1 170.0(6) . . . . ?
C29 Si2 C28 Y1 11.7(11) . . . . ?
C31A Si2 C28 Y1 117.0(12) . . . . ?
C30A Si2 C28 Y1 -106.7(13) . . . . ?
C27A Si1 C24' Y1 160(2) . . . . ?
C25A Si1 C24' Y1 32(3) . . . . ?
C26A Si1 C24' Y1 -89(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2Yb
_audit_block_doi                 10.5517/ccdc.csd.cc2c79sq
_database_code_depnum_ccdc_archive 'CCDC 2181773'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H58 N3 O Si2 Yb'
_chemical_formula_sum            'C31 H58 N3 O Si2 Yb'
_chemical_formula_weight         718.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.5135(6)
_cell_length_b                   17.4563(10)
_cell_length_c                   19.1193(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.0470(10)
_cell_angle_gamma                90
_cell_volume                     3794.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.547
_cell_measurement_theta_min      2.232
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1215 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.5071. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.589
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6220
_reflns_number_total             8678
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.024
_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)+(0.0334P)²+1.7162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_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
 C26A-Si1 = Si1-C27A
 1.9 with sigma of 0.02
 C26A-Si1 = Si1-C25A
 1.9 with sigma of 0.02
 C25A-Si1 = Si1-C27A
 1.9 with sigma of 0.02
 C31A-Si2 = Si2-C29A
 1.9 with sigma of 0.02
 C29A-Si2 = Si2-C30A
 1.9 with sigma of 0.02
 C31A-Si2 = Si2-C30A
 1.9 with sigma of 0.02
 C26A-C27A
 3.103 with sigma of 0.04
 C26A-C25A
 3.103 with sigma of 0.04
 C25A-C27A
 3.103 with sigma of 0.04
 C31A-C29A
 3.103 with sigma of 0.04
 C29A-C30A
 3.103 with sigma of 0.04
 C31A-C30A
 3.103 with sigma of 0.04
 Si1-C26 \\sim Si1-C26A
 with sigma of 0.02
 Si1-C27 \\sim Si1-C27A
 with sigma of 0.02
 Si1-C25 \\sim Si1-C25A
 with sigma of 0.02
 Yb1-C28 \\sim Yb1-C28'
 with sigma of 0.02
 Si2-C28 \\sim Si2-C28'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C29) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C28') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30A) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 Si1, C25, C26, C27, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si2, C28, C30, C31, C29, C28', C29A, C30A, C31A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28')=Sof(H28C)=
 Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C19(H19A,H19B), C18(H18A,H18B), C28(H28A,H28B), C28'(H28C,H28D)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C7(H7), C6(H6)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C),
 C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C29(H29A,
 H29B,H29C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48369(2) 0.61045(2) 0.22315(2) 0.04864(6) Uani 1 1 d D . . . .
Si2 Si 0.73444(13) 0.62352(9) 0.10383(8) 0.0822(4) Uani 1 1 d D U . . .
Si1 Si 0.46436(15) 0.74952(8) 0.37438(7) 0.0831(4) Uani 1 1 d D U . . .
N1 N 0.5393(2) 0.50668(16) 0.29637(16) 0.0494(7) Uani 1 1 d . . . . .
N3 N 0.3320(3) 0.6720(2) 0.12511(17) 0.0666(9) Uani 1 1 d . . . . .
C9 C 0.6520(3) 0.4707(2) 0.29525(19) 0.0491(8) Uani 1 1 d . . . . .
N2 N 0.3088(3) 0.5512(2) 0.2190(2) 0.0678(9) Uani 1 1 d . . . . .
O1 O 0.3425(4) 0.8361(2) 0.1084(2) 0.1047(12) Uani 1 1 d . . . . .
C4 C 0.7537(3) 0.4952(2) 0.3395(2) 0.0549(9) Uani 1 1 d . . . . .
C14 C 0.4718(4) 0.4818(2) 0.3419(2) 0.0597(10) Uani 1 1 d . . . . .
C3 C 0.7531(4) 0.5571(3) 0.3955(2) 0.0720(12) Uani 1 1 d . . . . .
H3 H 0.671796 0.574498 0.394030 0.086 Uiso 1 1 calc R . . . .
C13 C 0.5198(4) 0.4282(3) 0.4015(3) 0.0895(15) Uani 1 1 d . . . . .
H13A H 0.577487 0.395067 0.386291 0.134 Uiso 1 1 calc GR . . . .
H13B H 0.456795 0.397977 0.414414 0.134 Uiso 1 1 calc GR . . . .
H13C H 0.555521 0.457520 0.441667 0.134 Uiso 1 1 calc GR . . . .
C8 C 0.6574(4) 0.4121(2) 0.2456(2) 0.0639(11) Uani 1 1 d . . . . .
C15 C 0.3522(4) 0.4998(3) 0.3360(3) 0.0738(13) Uani 1 1 d . . . . .
H15 H 0.319994 0.493486 0.377286 0.089 Uiso 1 1 calc R . . . .
C5 C 0.8594(4) 0.4613(3) 0.3319(3) 0.0705(12) Uani 1 1 d . . . . .
H5 H 0.927909 0.477266 0.360689 0.085 Uiso 1 1 calc R . . . .
C7 C 0.7657(4) 0.3802(3) 0.2407(3) 0.0808(14) Uani 1 1 d . . . . .
H7 H 0.770885 0.341410 0.207929 0.097 Uiso 1 1 calc R . . . .
C16 C 0.2747(4) 0.5254(2) 0.2781(3) 0.0735(13) Uani 1 1 d . . . . .
C24 C 0.5301(4) 0.7136(2) 0.3005(2) 0.0655(11) Uani 1 1 d . . . . .
H24A H 0.611871 0.705141 0.320497 0.079 Uiso 1 1 calc R . . . .
H24B H 0.530158 0.757504 0.269449 0.079 Uiso 1 1 calc R . . . .
C20 C 0.2460(4) 0.7258(3) 0.1493(3) 0.0819(14) Uani 1 1 d . . . . .
H20A H 0.219845 0.705154 0.191301 0.098 Uiso 1 1 calc R . . . .
H20B H 0.177869 0.730578 0.112666 0.098 Uiso 1 1 calc R . . . .
C6 C 0.8656(4) 0.4050(3) 0.2834(3) 0.0812(14) Uani 1 1 d . . . . .
H6 H 0.937892 0.383224 0.279154 0.097 Uiso 1 1 calc R . . . .
C2 C 0.8277(5) 0.6264(3) 0.3813(3) 0.0943(17) Uani 1 1 d . . . . .
H2A H 0.908955 0.611641 0.386769 0.141 Uiso 1 1 calc GR . . . .
H2B H 0.818238 0.666418 0.414390 0.141 Uiso 1 1 calc GR . . . .
H2C H 0.802684 0.644501 0.333942 0.141 Uiso 1 1 calc GR . . . .
C21 C 0.2988(5) 0.8030(3) 0.1657(3) 0.0889(15) Uani 1 1 d . . . . .
H21A H 0.239561 0.836615 0.179967 0.107 Uiso 1 1 calc R . . . .
H21B H 0.362241 0.798602 0.205407 0.107 Uiso 1 1 calc R . . . .
C22 C 0.4275(5) 0.7874(3) 0.0874(3) 0.0938(16) Uani 1 1 d . . . . .
H22A H 0.492173 0.781880 0.126201 0.113 Uiso 1 1 calc R . . . .
H22B H 0.458215 0.810440 0.047883 0.113 Uiso 1 1 calc R . . . .
C23 C 0.3790(5) 0.7101(3) 0.0660(2) 0.0880(15) Uani 1 1 d . . . . .
H23A H 0.316627 0.715256 0.025826 0.106 Uiso 1 1 calc R . . . .
H23B H 0.440442 0.678621 0.051629 0.106 Uiso 1 1 calc R . . . .
C10 C 0.5467(5) 0.3809(3) 0.1997(3) 0.0986(19) Uani 1 1 d . . . . .
H10 H 0.484464 0.419466 0.197961 0.118 Uiso 1 1 calc R . . . .
C19 C 0.2736(5) 0.6001(3) 0.0992(3) 0.0959(17) Uani 1 1 d . . . . .
H19A H 0.330932 0.566354 0.083048 0.115 Uiso 1 1 calc R . . . .
H19B H 0.213386 0.611168 0.059025 0.115 Uiso 1 1 calc R . . . .
C18 C 0.2184(5) 0.5598(3) 0.1554(3) 0.0989(18) Uani 1 1 d . . . . .
H18A H 0.152519 0.589384 0.166743 0.119 Uiso 1 1 calc R . . . .
H18B H 0.189565 0.509802 0.138494 0.119 Uiso 1 1 calc R . . . .
C17 C 0.1445(4) 0.5193(4) 0.2836(4) 0.128(2) Uani 1 1 d . . . . .
H17A H 0.109566 0.569357 0.279058 0.192 Uiso 1 1 calc GR . . . .
H17B H 0.135720 0.497900 0.328701 0.192 Uiso 1 1 calc GR . . . .
H17C H 0.106206 0.486836 0.246452 0.192 Uiso 1 1 calc GR . . . .
C1 C 0.7974(5) 0.5259(4) 0.4704(3) 0.1098(19) Uani 1 1 d . . . . .
H1A H 0.755036 0.480028 0.478006 0.165 Uiso 1 1 calc GR . . . .
H1B H 0.784824 0.563622 0.504994 0.165 Uiso 1 1 calc GR . . . .
H1C H 0.879806 0.514576 0.474910 0.165 Uiso 1 1 calc GR . . . .
C28 C 0.6019(6) 0.5839(4) 0.1352(4) 0.075(2) Uani 0.696(6) 1 d D U P A 1
H28A H 0.623362 0.530753 0.144423 0.090 Uiso 0.696(6) 1 calc R . P A 1
H28B H 0.544650 0.582971 0.092154 0.090 Uiso 0.696(6) 1 calc R . P A 1
C25 C 0.3074(7) 0.7606(6) 0.3553(5) 0.128(3) Uani 0.696(6) 1 d D U P A 1
H25A H 0.288254 0.800852 0.321194 0.192 Uiso 0.696(6) 1 calc GR . P A 1
H25B H 0.277731 0.773363 0.398005 0.192 Uiso 0.696(6) 1 calc GR . P A 1
H25C H 0.272428 0.713543 0.336429 0.192 Uiso 0.696(6) 1 calc GR . P A 1
C30 C 0.7184(12) 0.7209(6) 0.0614(6) 0.133(4) Uani 0.696(6) 1 d . U P A 1
H30A H 0.654408 0.720145 0.022571 0.200 Uiso 0.696(6) 1 calc GR . P A 1
H30B H 0.789796 0.734086 0.044242 0.200 Uiso 0.696(6) 1 calc GR . P A 1
H30C H 0.702734 0.758087 0.095682 0.200 Uiso 0.696(6) 1 calc GR . P A 1
C12 C 0.5655(7) 0.3636(5) 0.1236(4) 0.161(3) Uani 1 1 d . . . . .
H12A H 0.596125 0.408356 0.103641 0.242 Uiso 1 1 calc GR . . . .
H12B H 0.491876 0.349621 0.095686 0.242 Uiso 1 1 calc GR . . . .
H12C H 0.620344 0.322165 0.123905 0.242 Uiso 1 1 calc GR . . . .
C11 C 0.5056(6) 0.3085(5) 0.2321(4) 0.173(4) Uani 1 1 d . . . . .
H11A H 0.569079 0.272313 0.239911 0.260 Uiso 1 1 calc GR . . . .
H11B H 0.441025 0.286725 0.200391 0.260 Uiso 1 1 calc GR . . . .
H11C H 0.480538 0.320564 0.276357 0.260 Uiso 1 1 calc GR . . . .
C26 C 0.5058(9) 0.6856(5) 0.4519(4) 0.113(3) Uani 0.696(6) 1 d D U P A 1
H26A H 0.467078 0.637065 0.442937 0.170 Uiso 0.696(6) 1 calc GR . P A 1
H26B H 0.482374 0.708593 0.493122 0.170 Uiso 0.696(6) 1 calc GR . P A 1
H26C H 0.589455 0.678025 0.459801 0.170 Uiso 0.696(6) 1 calc GR . P A 1
C27 C 0.5284(8) 0.8482(5) 0.4051(5) 0.115(3) Uani 0.696(6) 1 d D U P A 1
H27A H 0.611142 0.843232 0.421928 0.173 Uiso 0.696(6) 1 calc GR . P A 1
H27B H 0.489693 0.867061 0.442570 0.173 Uiso 0.696(6) 1 calc GR . P A 1
H27C H 0.516352 0.883397 0.366042 0.173 Uiso 0.696(6) 1 calc GR . P A 1
C31 C 0.7759(11) 0.5656(7) 0.0317(6) 0.154(4) Uani 0.696(6) 1 d . U P A 1
H31A H 0.857971 0.552956 0.042233 0.231 Uiso 0.696(6) 1 calc GR . P A 1
H31B H 0.761324 0.594133 -0.011709 0.231 Uiso 0.696(6) 1 calc GR . P A 1
H31C H 0.730231 0.519357 0.026821 0.231 Uiso 0.696(6) 1 calc GR . P A 1
C29 C 0.8593(11) 0.6175(6) 0.1758(7) 0.156(4) Uani 0.696(6) 1 d . U P A 1
H29A H 0.842571 0.646836 0.215564 0.235 Uiso 0.696(6) 1 calc GR . P A 1
H29B H 0.928307 0.637614 0.160023 0.235 Uiso 0.696(6) 1 calc GR . P A 1
H29C H 0.872435 0.564990 0.189694 0.235 Uiso 0.696(6) 1 calc GR . P A 1
C25A C 0.3124(12) 0.7029(12) 0.3718(12) 0.124(6) Uani 0.304(6) 1 d D U P A 2
H25D H 0.269678 0.705458 0.324555 0.186 Uiso 0.304(6) 1 calc GR . P A 2
H25E H 0.269626 0.729585 0.403530 0.186 Uiso 0.304(6) 1 calc GR . P A 2
H25F H 0.322137 0.650236 0.386160 0.186 Uiso 0.304(6) 1 calc GR . P A 2
C26A C 0.541(2) 0.7313(15) 0.4665(8) 0.144(7) Uani 0.304(6) 1 d D U P A 2
H26D H 0.576082 0.681357 0.468989 0.217 Uiso 0.304(6) 1 calc GR . P A 2
H26E H 0.484954 0.733988 0.498792 0.217 Uiso 0.304(6) 1 calc GR . P A 2
H26F H 0.600811 0.769290 0.479154 0.217 Uiso 0.304(6) 1 calc GR . P A 2
C27A C 0.408(2) 0.8520(7) 0.3661(12) 0.136(7) Uani 0.304(6) 1 d D U P A 2
H27D H 0.451904 0.880525 0.336219 0.204 Uiso 0.304(6) 1 calc GR . P A 2
H27E H 0.417495 0.875192 0.412211 0.204 Uiso 0.304(6) 1 calc GR . P A 2
H27F H 0.326297 0.851968 0.345852 0.204 Uiso 0.304(6) 1 calc GR . P A 2
C28' C 0.6526(16) 0.6215(12) 0.1741(10) 0.108(5) Uani 0.304(6) 1 d D U P A 2
H28C H 0.679984 0.669672 0.196021 0.130 Uiso 0.304(6) 1 calc R . P A 2
H28D H 0.698938 0.583355 0.202990 0.130 Uiso 0.304(6) 1 calc R . P A 2
C29A C 0.8937(12) 0.5934(13) 0.1219(14) 0.136(6) Uani 0.304(6) 1 d D U P A 2
H29D H 0.936738 0.627711 0.155773 0.205 Uiso 0.304(6) 1 calc GR . P A 2
H29E H 0.926237 0.595073 0.078647 0.205 Uiso 0.304(6) 1 calc GR . P A 2
H29F H 0.899331 0.542243 0.140446 0.205 Uiso 0.304(6) 1 calc GR . P A 2
C30A C 0.738(3) 0.7324(7) 0.0946(16) 0.131(7) Uani 0.304(6) 1 d D U P A 2
H30D H 0.681349 0.747926 0.054677 0.197 Uiso 0.304(6) 1 calc GR . P A 2
H30E H 0.814945 0.748324 0.087595 0.197 Uiso 0.304(6) 1 calc GR . P A 2
H30F H 0.718724 0.755724 0.136819 0.197 Uiso 0.304(6) 1 calc GR . P A 2
C31A C 0.667(2) 0.5777(14) 0.0163(9) 0.139(6) Uani 0.304(6) 1 d D U P A 2
H31D H 0.690889 0.525050 0.015780 0.209 Uiso 0.304(6) 1 calc GR . P A 2
H31E H 0.693209 0.604544 -0.022121 0.209 Uiso 0.304(6) 1 calc GR . P A 2
H31F H 0.582769 0.580419 0.011286 0.209 Uiso 0.304(6) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.317(3) . ?
Yb1 N3 2.587(3) . ?
Yb1 N2 2.254(3) . ?
Yb1 C24 2.338(4) . ?
Yb1 C28 2.370(6) . ?
Yb1 C28' 2.296(13) . ?
Si2 C28 1.858(7) . ?
Si2 C30 1.880(10) . ?
Si2 C31 1.833(11) . ?
Si2 C29 1.830(12) . ?
Si2 C28' 1.759(13) . ?
Si2 C29A 1.887(12) . ?
Si2 C30A 1.910(13) . ?
Si2 C31A 1.906(12) . ?
Si1 C24 1.816(4) . ?
Si1 C25 1.797(8) . ?
Si1 C26 1.857(7) . ?
Si1 C27 1.929(8) . ?
Si1 C25A 1.923(10) . ?
Si1 C26A 1.869(10) . ?
Si1 C27A 1.901(10) . ?
N1 C9 1.444(4) . ?
N1 C14 1.328(4) . ?
N3 C20 1.490(5) . ?
N3 C23 1.484(6) . ?
N3 C19 1.473(6) . ?
C9 C4 1.399(5) . ?
C9 C8 1.404(5) . ?
N2 C16 1.331(6) . ?
N2 C18 1.479(6) . ?
O1 C21 1.402(6) . ?
O1 C22 1.401(6) . ?
C4 C3 1.523(6) . ?
C4 C5 1.381(5) . ?
C14 C13 1.510(6) . ?
C14 C15 1.399(6) . ?
C3 C2 1.532(6) . ?
C3 C1 1.543(6) . ?
C8 C7 1.382(6) . ?
C8 C10 1.530(6) . ?
C15 C16 1.383(6) . ?
C5 C6 1.362(6) . ?
C7 C6 1.372(7) . ?
C16 C17 1.522(6) . ?
C20 C21 1.491(7) . ?
C22 C23 1.493(7) . ?
C10 C12 1.534(9) . ?
C10 C11 1.515(9) . ?
C19 C18 1.507(8) . ?

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 N3 148.62(11) . . ?
N1 Yb1 C24 101.87(13) . . ?
N1 Yb1 C28 98.12(17) . . ?
N2 Yb1 N1 79.81(11) . . ?
N2 Yb1 N3 70.59(12) . . ?
N2 Yb1 C24 119.29(14) . . ?
N2 Yb1 C28 119.7(2) . . ?
N2 Yb1 C28' 146.5(6) . . ?
C24 Yb1 N3 101.51(13) . . ?
C24 Yb1 C28 120.0(2) . . ?
C28 Yb1 N3 87.97(18) . . ?
C28' Yb1 N1 98.1(5) . . ?
C28' Yb1 N3 100.8(5) . . ?
C28' Yb1 C24 94.0(6) . . ?
C28 Si2 C30 116.4(4) . . ?
C31 Si2 C28 111.2(4) . . ?
C31 Si2 C30 101.2(5) . . ?
C29 Si2 C28 108.9(4) . . ?
C29 Si2 C30 112.9(5) . . ?
C29 Si2 C31 105.5(5) . . ?
C28' Si2 C29A 118.5(11) . . ?
C28' Si2 C30A 96.4(13) . . ?
C28' Si2 C31A 117.9(10) . . ?
C29A Si2 C30A 105.1(12) . . ?
C29A Si2 C31A 107.1(10) . . ?
C31A Si2 C30A 110.3(11) . . ?
C24 Si1 C26 109.1(3) . . ?
C24 Si1 C27 111.0(3) . . ?
C24 Si1 C25A 108.8(7) . . ?
C24 Si1 C26A 118.8(9) . . ?
C24 Si1 C27A 116.1(7) . . ?
C25 Si1 C24 114.1(4) . . ?
C25 Si1 C26 110.6(5) . . ?
C25 Si1 C27 106.9(4) . . ?
C26 Si1 C27 104.8(4) . . ?
C26A Si1 C25A 104.1(10) . . ?
C26A Si1 C27A 110.0(10) . . ?
C27A Si1 C25A 95.7(9) . . ?
C9 N1 Yb1 119.6(2) . . ?
C14 N1 Yb1 121.1(2) . . ?
C14 N1 C9 119.2(3) . . ?
C20 N3 Yb1 116.3(2) . . ?
C23 N3 Yb1 116.9(3) . . ?
C23 N3 C20 107.1(4) . . ?
C19 N3 Yb1 96.3(3) . . ?
C19 N3 C20 110.6(4) . . ?
C19 N3 C23 109.1(4) . . ?
C4 C9 N1 121.8(3) . . ?
C4 C9 C8 120.6(3) . . ?
C8 C9 N1 117.5(3) . . ?
C16 N2 Yb1 120.5(3) . . ?
C16 N2 C18 117.9(4) . . ?
C18 N2 Yb1 119.5(3) . . ?
C22 O1 C21 109.1(4) . . ?
C9 C4 C3 123.0(3) . . ?
C5 C4 C9 118.3(4) . . ?
C5 C4 C3 118.6(4) . . ?
N1 C14 C13 121.0(4) . . ?
N1 C14 C15 123.0(4) . . ?
C15 C14 C13 116.0(4) . . ?
C4 C3 C2 111.8(4) . . ?
C4 C3 C1 111.4(4) . . ?
C2 C3 C1 109.3(4) . . ?
C9 C8 C10 121.7(4) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 C10 119.8(4) . . ?
C16 C15 C14 129.8(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C7 C8 120.8(4) . . ?
N2 C16 C15 123.3(4) . . ?
N2 C16 C17 120.5(5) . . ?
C15 C16 C17 116.2(5) . . ?
Si1 C24 Yb1 132.6(2) . . ?
N3 C20 C21 111.5(4) . . ?
C5 C6 C7 120.3(4) . . ?
O1 C21 C20 113.1(4) . . ?
O1 C22 C23 112.2(5) . . ?
N3 C23 C22 111.3(4) . . ?
C8 C10 C12 112.6(5) . . ?
C11 C10 C8 110.4(5) . . ?
C11 C10 C12 108.9(5) . . ?
N3 C19 C18 112.3(4) . . ?
N2 C18 C19 108.2(4) . . ?
Si2 C28 Yb1 138.5(4) . . ?
Si2 C28' Yb1 154.7(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2Lu
_audit_block_doi                 10.5517/ccdc.csd.cc2c79tr
_database_code_depnum_ccdc_archive 'CCDC 2181774'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H58 Lu N3 O Si2'
_chemical_formula_sum            'C31 H58 Lu N3 O Si2'
_chemical_formula_weight         719.95
_chemical_melting_point          ?
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.5104(10)
_cell_length_b                   17.4656(15)
_cell_length_c                   19.0773(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.9440(10)
_cell_angle_gamma                90
_cell_volume                     3788.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.274
_cell_measurement_theta_min      2.231
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1471 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.3690. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6719
_reflns_number_total             8668
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8668
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.097
_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)+(0.0652P)²+3.5790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_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
 C25A-Si1 = Si1-C26A
 1.87 with sigma of 0.02
 C25A-Si1 = Si1-C27A
 1.87 with sigma of 0.02
 C26A-Si1 = Si1-C27A
 1.87 with sigma of 0.02
 C25A-C26A
 3.049 with sigma of 0.04
 C25A-C27A
 3.049 with sigma of 0.04
 C26A-C27A
 3.049 with sigma of 0.04
 Si1-C25 \\sim Si1-C25A
 with sigma of 0.02
 Si1-C27 \\sim Si1-C27A
 with sigma of 0.02
 Si1-C26 \\sim Si1-C26A
 with sigma of 0.02
3. Rigid bond restraints
 Si2, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si2, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28, Si2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C25) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Si2) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
5. Rigid body (RIGU) restrains
 Si1, C27, C26, C27A, C25A, C26A, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
7.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C22(H22A,
 H22B), C19(H19A,H19B), C18(H18A,H18B), C28(H28A,H28B)
7.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C7(H7), C6(H6)
7.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C),
 C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C), C25(H25A,H25B,
 H25C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C29(H29A,
 H29B,H29C), C27A(H27D,H27E,H27F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48292(2) 0.38966(2) 0.22209(2) 0.04529(9) Uani 1 1 d . . . . .
Si1 Si 0.4654(2) 0.25152(10) 0.37406(9) 0.0777(5) Uani 1 1 d D U . . .
Si2 Si 0.7340(2) 0.37644(11) 0.10362(12) 0.0818(5) Uani 1 1 d . U . . .
N1 N 0.5392(3) 0.4922(2) 0.2952(2) 0.0453(8) Uani 1 1 d . . . . .
N3 N 0.3328(4) 0.3270(3) 0.1255(2) 0.0646(11) Uani 1 1 d . . . . .
O1 O 0.3426(5) 0.1633(3) 0.1093(3) 0.1005(16) Uani 1 1 d . . . . .
N2 N 0.3081(4) 0.4485(3) 0.2182(3) 0.0657(12) Uani 1 1 d . . . . .
C9 C 0.6518(4) 0.5285(3) 0.2945(3) 0.0477(10) Uani 1 1 d . . . . .
C14 C 0.4708(5) 0.5180(3) 0.3409(3) 0.0590(13) Uani 1 1 d . . . . .
C4 C 0.7539(4) 0.5042(3) 0.3386(3) 0.0542(12) Uani 1 1 d . . . . .
C8 C 0.6576(5) 0.5870(3) 0.2444(3) 0.0621(14) Uani 1 1 d . . . . .
C3 C 0.7537(5) 0.4430(3) 0.3949(3) 0.0638(14) Uani 1 1 d . . . . .
H3 H 0.672286 0.425821 0.393491 0.077 Uiso 1 1 calc R . . . .
C15 C 0.3514(5) 0.4998(3) 0.3348(3) 0.0702(16) Uani 1 1 d . . . . .
H15 H 0.319440 0.505056 0.376421 0.084 Uiso 1 1 calc R . . . .
C13 C 0.5182(6) 0.5707(4) 0.4006(4) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.551402 0.541083 0.441176 0.128 Uiso 1 1 calc GR . . . .
H13B H 0.455673 0.602036 0.412620 0.128 Uiso 1 1 calc GR . . . .
H13C H 0.577975 0.602824 0.386164 0.128 Uiso 1 1 calc GR . . . .
C5 C 0.8600(5) 0.5385(3) 0.3310(3) 0.0687(15) Uani 1 1 d . . . . .
H5 H 0.928538 0.522739 0.359759 0.082 Uiso 1 1 calc R . . . .
C24 C 0.5320(5) 0.2873(3) 0.2996(3) 0.0599(13) Uani 1 1 d . . . . .
H24A H 0.533036 0.243290 0.268720 0.072 Uiso 1 1 calc R . . . .
H24B H 0.613509 0.296529 0.319659 0.072 Uiso 1 1 calc R . . . .
C7 C 0.7663(6) 0.6192(3) 0.2399(4) 0.0764(18) Uani 1 1 d . . . . .
H7 H 0.771537 0.658037 0.207205 0.092 Uiso 1 1 calc R . . . .
C16 C 0.2738(5) 0.4753(3) 0.2772(4) 0.0723(16) Uani 1 1 d . . . . .
C6 C 0.8658(6) 0.5948(4) 0.2825(4) 0.0783(18) Uani 1 1 d . . . . .
H6 H 0.937919 0.616767 0.278259 0.094 Uiso 1 1 calc R . . . .
C20 C 0.2459(6) 0.2728(4) 0.1490(4) 0.0785(17) Uani 1 1 d . . . . .
H20A H 0.217311 0.293922 0.190199 0.094 Uiso 1 1 calc R . . . .
H20B H 0.179317 0.267261 0.111443 0.094 Uiso 1 1 calc R . . . .
C21 C 0.2988(6) 0.1962(4) 0.1673(4) 0.085(2) Uani 1 1 d . . . . .
H21A H 0.362271 0.201246 0.206899 0.102 Uiso 1 1 calc R . . . .
H21B H 0.239749 0.162632 0.181849 0.102 Uiso 1 1 calc R . . . .
C23 C 0.3790(6) 0.2886(4) 0.0656(3) 0.0824(19) Uani 1 1 d . . . . .
H23A H 0.316004 0.282678 0.025817 0.099 Uiso 1 1 calc R . . . .
H23B H 0.439713 0.320122 0.050252 0.099 Uiso 1 1 calc R . . . .
C2 C 0.8269(6) 0.3733(4) 0.3818(4) 0.088(2) Uani 1 1 d . . . . .
H2A H 0.798702 0.352658 0.335685 0.133 Uiso 1 1 calc GR . . . .
H2B H 0.820525 0.335234 0.417288 0.133 Uiso 1 1 calc GR . . . .
H2C H 0.907752 0.388195 0.384251 0.133 Uiso 1 1 calc GR . . . .
C22 C 0.4284(7) 0.2122(4) 0.0878(4) 0.090(2) Uani 1 1 d . . . . .
H22A H 0.459870 0.188766 0.048655 0.108 Uiso 1 1 calc R . . . .
H22B H 0.492634 0.218422 0.126857 0.108 Uiso 1 1 calc R . . . .
C19 C 0.2733(7) 0.3990(4) 0.0982(4) 0.089(2) Uani 1 1 d . . . . .
H19A H 0.213106 0.387104 0.058190 0.107 Uiso 1 1 calc R . . . .
H19B H 0.330253 0.432563 0.081433 0.107 Uiso 1 1 calc R . . . .
C10 C 0.5465(7) 0.6178(4) 0.1973(5) 0.095(3) Uani 1 1 d . . . . .
H10 H 0.484836 0.578750 0.194757 0.114 Uiso 1 1 calc R . . . .
C18 C 0.2175(6) 0.4403(4) 0.1541(4) 0.096(2) Uani 1 1 d . . . . .
H18A H 0.189614 0.490258 0.136911 0.115 Uiso 1 1 calc R . . . .
H18B H 0.151069 0.411174 0.165494 0.115 Uiso 1 1 calc R . . . .
C28 C 0.6035(6) 0.4139(4) 0.1358(4) 0.0880(12) Uani 1 1 d . U . . .
H28A H 0.546533 0.415121 0.092564 0.106 Uiso 1 1 calc R . . . .
H28B H 0.624917 0.467041 0.145090 0.106 Uiso 1 1 calc R . . . .
C17 C 0.1439(6) 0.4807(5) 0.2823(5) 0.120(3) Uani 1 1 d . . . . .
H17A H 0.106584 0.515917 0.247243 0.180 Uiso 1 1 calc GR . . . .
H17B H 0.134509 0.498459 0.328731 0.180 Uiso 1 1 calc GR . . . .
H17C H 0.108329 0.431095 0.274259 0.180 Uiso 1 1 calc GR . . . .
C1 C 0.7972(8) 0.4741(5) 0.4701(4) 0.106(3) Uani 1 1 d . . . . .
H1A H 0.880059 0.484347 0.475224 0.159 Uiso 1 1 calc GR . . . .
H1B H 0.782700 0.436792 0.504692 0.159 Uiso 1 1 calc GR . . . .
H1C H 0.755999 0.520540 0.477273 0.159 Uiso 1 1 calc GR . . . .
C31 C 0.7228(10) 0.2744(7) 0.0727(8) 0.176(6) Uani 1 1 d . . . . .
H31A H 0.795264 0.259468 0.057588 0.264 Uiso 1 1 calc GR . . . .
H31B H 0.659530 0.269593 0.033813 0.264 Uiso 1 1 calc GR . . . .
H31C H 0.708058 0.241999 0.111014 0.264 Uiso 1 1 calc GR . . . .
C27 C 0.3093(11) 0.2417(10) 0.3552(8) 0.122(5) Uani 0.675(15) 1 d D U P A 1
H27A H 0.279663 0.270718 0.313542 0.183 Uiso 0.675(15) 1 calc GR . P A 1
H27B H 0.275002 0.260267 0.394674 0.183 Uiso 0.675(15) 1 calc GR . P A 1
H27C H 0.289413 0.188655 0.347235 0.183 Uiso 0.675(15) 1 calc GR . P A 1
C11 C 0.5661(11) 0.6364(7) 0.1224(6) 0.153(4) Uani 1 1 d . . . . .
H11A H 0.600899 0.686322 0.121623 0.230 Uiso 1 1 calc GR . . . .
H11B H 0.492066 0.635807 0.091260 0.230 Uiso 1 1 calc GR . . . .
H11C H 0.617657 0.599019 0.106930 0.230 Uiso 1 1 calc GR . . . .
C25 C 0.5065(12) 0.3156(8) 0.4523(6) 0.101(4) Uani 0.675(15) 1 d D U P A 1
H25A H 0.466278 0.363610 0.443765 0.152 Uiso 0.675(15) 1 calc GR . P A 1
H25B H 0.589880 0.324111 0.459594 0.152 Uiso 0.675(15) 1 calc GR . P A 1
H25C H 0.484446 0.291888 0.493676 0.152 Uiso 0.675(15) 1 calc GR . P A 1
C12 C 0.5041(10) 0.6891(7) 0.2307(7) 0.174(6) Uani 1 1 d . . . . .
H12A H 0.470688 0.675199 0.272037 0.260 Uiso 1 1 calc GR . . . .
H12B H 0.445520 0.714201 0.197201 0.260 Uiso 1 1 calc GR . . . .
H12C H 0.569174 0.723212 0.244196 0.260 Uiso 1 1 calc GR . . . .
C26 C 0.5294(12) 0.1531(7) 0.4043(7) 0.107(4) Uani 0.675(15) 1 d D U P A 1
H26A H 0.490614 0.133963 0.441764 0.161 Uiso 0.675(15) 1 calc GR . P A 1
H26B H 0.612108 0.158101 0.421212 0.161 Uiso 0.675(15) 1 calc GR . P A 1
H26C H 0.517589 0.118124 0.365023 0.161 Uiso 0.675(15) 1 calc GR . P A 1
C30 C 0.7661(9) 0.4322(6) 0.0275(5) 0.129(2) Uani 1 1 d . U . . .
H30A H 0.822868 0.471170 0.043657 0.194 Uiso 1 1 calc GR . . . .
H30B H 0.695172 0.455720 0.004111 0.194 Uiso 1 1 calc GR . . . .
H30C H 0.797224 0.398964 -0.005106 0.194 Uiso 1 1 calc GR . . . .
C29 C 0.8669(9) 0.3866(5) 0.1709(6) 0.1260(19) Uani 1 1 d . U . . .
H29A H 0.935675 0.381651 0.148467 0.189 Uiso 1 1 calc GR . . . .
H29B H 0.867420 0.347460 0.206235 0.189 Uiso 1 1 calc GR . . . .
H29C H 0.866830 0.436037 0.192900 0.189 Uiso 1 1 calc GR . . . .
C27A C 0.423(3) 0.1491(8) 0.3705(17) 0.133(9) Uani 0.325(15) 1 d D U P A 2
H27D H 0.406874 0.133236 0.416090 0.199 Uiso 0.325(15) 1 calc GR . P A 2
H27E H 0.486776 0.119058 0.357887 0.199 Uiso 0.325(15) 1 calc GR . P A 2
H27F H 0.354535 0.142034 0.335585 0.199 Uiso 0.325(15) 1 calc GR . P A 2
C25A C 0.3136(15) 0.2962(18) 0.3704(17) 0.126(9) Uani 0.325(15) 1 d D U P A 2
H25D H 0.293489 0.323803 0.326640 0.189 Uiso 0.325(15) 1 calc GR . P A 2
H25E H 0.314126 0.330723 0.409577 0.189 Uiso 0.325(15) 1 calc GR . P A 2
H25F H 0.256564 0.256606 0.373012 0.189 Uiso 0.325(15) 1 calc GR . P A 2
C26A C 0.547(3) 0.277(2) 0.4641(9) 0.126(8) Uani 0.325(15) 1 d D U P A 2
H26D H 0.562057 0.331258 0.466043 0.189 Uiso 0.325(15) 1 calc GR . P A 2
H26E H 0.619677 0.249724 0.472578 0.189 Uiso 0.325(15) 1 calc GR . P A 2
H26F H 0.499675 0.263822 0.499669 0.189 Uiso 0.325(15) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N1 2.299(4) . ?
Lu1 N3 2.567(4) . ?
Lu1 N2 2.251(4) . ?
Lu1 C24 2.332(5) . ?
Lu1 C28 2.351(7) . ?
Si1 C24 1.826(6) . ?
Si1 C27 1.784(12) . ?
Si1 C25 1.866(11) . ?
Si1 C26 1.923(11) . ?
Si1 C27A 1.851(11) . ?
Si1 C25A 1.905(11) . ?
Si1 C26A 1.878(11) . ?
Si2 C28 1.829(7) . ?
Si2 C31 1.875(11) . ?
Si2 C30 1.834(9) . ?
Si2 C29 1.846(9) . ?
N1 C9 1.445(6) . ?
N1 C14 1.341(6) . ?
N3 C20 1.496(8) . ?
N3 C23 1.493(8) . ?
N3 C19 1.486(8) . ?
O1 C21 1.408(8) . ?
O1 C22 1.413(8) . ?
N2 C16 1.333(8) . ?
N2 C18 1.485(8) . ?
C9 C4 1.401(7) . ?
C9 C8 1.407(7) . ?
C14 C15 1.398(7) . ?
C14 C13 1.499(8) . ?
C4 C3 1.515(8) . ?
C4 C5 1.389(7) . ?
C8 C7 1.386(8) . ?
C8 C10 1.542(9) . ?
C3 H3 0.9800 . ?
C3 C2 1.522(9) . ?
C3 C1 1.544(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.358(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.365(9) . ?
C16 C17 1.517(8) . ?
C6 H6 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.489(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.487(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.511(11) . ?
C10 H10 0.9800 . ?
C10 C11 1.516(14) . ?
C10 C12 1.515(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

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 Lu1 N3 149.51(15) . . ?
N1 Lu1 C24 101.22(18) . . ?
N1 Lu1 C28 98.2(2) . . ?
N2 Lu1 N1 80.23(15) . . ?
N2 Lu1 N3 70.87(17) . . ?
N2 Lu1 C24 119.87(19) . . ?
N2 Lu1 C28 121.1(2) . . ?
C24 Lu1 N3 101.44(17) . . ?
C24 Lu1 C28 118.1(2) . . ?
C28 Lu1 N3 88.8(2) . . ?
C24 Si1 C25 109.4(4) . . ?
C24 Si1 C26 110.6(4) . . ?
C24 Si1 C27A 116.2(10) . . ?
C24 Si1 C25A 108.9(10) . . ?
C24 Si1 C26A 114.8(10) . . ?
C27 Si1 C24 114.0(5) . . ?
C27 Si1 C25 110.0(6) . . ?
C27 Si1 C26 107.5(6) . . ?
C25 Si1 C26 105.0(6) . . ?
C27A Si1 C25A 99.3(12) . . ?
C27A Si1 C26A 110.8(13) . . ?
C26A Si1 C25A 105.0(12) . . ?
C28 Si2 C31 115.2(4) . . ?
C28 Si2 C30 110.7(4) . . ?
C28 Si2 C29 111.6(4) . . ?
C30 Si2 C31 105.6(5) . . ?
C30 Si2 C29 104.6(5) . . ?
C29 Si2 C31 108.6(5) . . ?
C9 N1 Lu1 120.3(3) . . ?
C14 N1 Lu1 121.2(3) . . ?
C14 N1 C9 118.4(4) . . ?
C20 N3 Lu1 117.4(3) . . ?
C23 N3 Lu1 117.4(4) . . ?
C23 N3 C20 106.2(5) . . ?
C19 N3 Lu1 96.5(3) . . ?
C19 N3 C20 110.3(5) . . ?
C19 N3 C23 108.2(5) . . ?
C21 O1 C22 109.4(5) . . ?
C16 N2 Lu1 120.8(4) . . ?
C16 N2 C18 117.8(5) . . ?
C18 N2 Lu1 119.5(4) . . ?
C4 C9 N1 122.1(4) . . ?
C4 C9 C8 120.3(4) . . ?
C8 C9 N1 117.6(4) . . ?
N1 C14 C15 122.5(5) . . ?
N1 C14 C13 121.3(5) . . ?
C15 C14 C13 116.1(5) . . ?
C9 C4 C3 123.1(5) . . ?
C5 C4 C9 118.4(5) . . ?
C5 C4 C3 118.5(5) . . ?
C9 C8 C10 121.8(5) . . ?
C7 C8 C9 118.4(5) . . ?
C7 C8 C10 119.8(5) . . ?
C4 C3 H3 107.6 . . ?
C4 C3 C2 112.7(5) . . ?
C4 C3 C1 112.0(5) . . ?
C2 C3 H3 107.6 . . ?
C2 C3 C1 109.0(6) . . ?
C1 C3 H3 107.6 . . ?
C14 C15 H15 114.8 . . ?
C16 C15 C14 130.3(6) . . ?
C16 C15 H15 114.8 . . ?
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 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
Lu1 C24 H24A 104.3 . . ?
Lu1 C24 H24B 104.3 . . ?
Si1 C24 Lu1 131.7(3) . . ?
Si1 C24 H24A 104.3 . . ?
Si1 C24 H24B 104.3 . . ?
H24A C24 H24B 105.6 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
N2 C16 C15 123.0(5) . . ?
N2 C16 C17 120.0(6) . . ?
C15 C16 C17 117.0(6) . . ?
C5 C6 C7 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N3 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 N3 111.8(5) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
O1 C21 C20 111.5(6) . . ?
O1 C21 H21A 109.3 . . ?
O1 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 N3 110.6(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 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 . . ?
O1 C22 C23 111.8(6) . . ?
O1 C22 H22A 109.3 . . ?
O1 C22 H22B 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
N3 C19 C18 112.3(6) . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C8 C10 H10 108.4 . . ?
C11 C10 C8 113.1(8) . . ?
C11 C10 H10 108.4 . . ?
C12 C10 C8 109.5(7) . . ?
C12 C10 H10 108.4 . . ?
C12 C10 C11 109.0(8) . . ?
N2 C18 C19 107.9(6) . . ?
N2 C18 H18A 110.1 . . ?
N2 C18 H18B 110.1 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
Lu1 C28 H28A 101.8 . . ?
Lu1 C28 H28B 101.8 . . ?
Si2 C28 Lu1 140.8(4) . . ?
Si2 C28 H28A 101.8 . . ?
Si2 C28 H28B 101.8 . . ?
H28A C28 H28B 104.7 . . ?
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 . . ?
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 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C27A H27D 109.5 . . ?
Si1 C27A H27E 109.5 . . ?
Si1 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si1 C25A H25D 109.5 . . ?
Si1 C25A H25E 109.5 . . ?
Si1 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si1 C26A H26D 109.5 . . ?
Si1 C26A H26E 109.5 . . ?
Si1 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1Lu
_audit_block_doi                 10.5517/ccdc.csd.cc2c79qn
_database_code_depnum_ccdc_archive 'CCDC 2181771'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2DT02053J 2022
loop_
_audit_author_name
_audit_author_address
'zhu xiancui'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2021-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.896(8)
_cell_length_b                   11.454(7)
_cell_length_c                   17.044(10)
_cell_angle_alpha                103.77(3)
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                117.04(3)
_cell_volume                     1799(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.927
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.558
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7724
_reflns_number_total             8400
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.138
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
