#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:45:28 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714552
loop_
_publ_author_name
'Zou, Haiyan'
'Wang, Ziqian'
'Guo, Dianjun'
'Zhang, Lijun'
'Wang, Shaowu'
'Zhu, Xiancui'
_publ_section_title
;
 Synthesis and catalytic activity of tetradentate β-diketiminato
 rare-earth metal monoalkyl complexes in tandem Oppenauer oxidation and
 cross-aldol condensation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              267
_journal_page_last               275
_journal_paper_doi               10.1039/d3dt03374k
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         '1(C34 H50 Lu N3 O Si)'
_chemical_formula_sum            'C34 H50 Lu N3 O Si'
_chemical_formula_weight         719.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.875(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.237(9)
_cell_length_b                   22.966(6)
_cell_length_c                   23.494(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.26
_cell_volume                     14591(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1559
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         1.163
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2923
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1606 before and 0.1067 after correction. The Ratio of minimum to maximum transmission is 0.3920. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.391
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         16616
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0761
_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)+(0.1188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7919
_reflns_number_total             16616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03374k2.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7714545--7714552.cif.'
_cod_original_cell_volume        14592(6)
_cod_database_code               7714552
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.733
_shelx_estimated_absorpt_t_min   0.682
_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
 C60A-C28 = C29-C28 = C61A-C28 = C30-C28
 1.54 with sigma of 0.01
 C61A-C60A = C29-C30
 2.515 with sigma of 0.02
 Si1A-C32A \\sim Si1A-C36 \\sim Si1A-C34A \\sim Si1A-C38 \\sim Si1A-C31A \\sim
Si1A-C37
 with sigma of 0.02
 C34A-C32A \\sim C34A-C31A \\sim C32A-C31A
 with sigma of 0.02
 C36-C37 \\sim C36-C38 \\sim C37-C38
 with sigma of 0.02
 O1A-C11A \\sim O1A-C35
 with sigma of 0.02
3. Restrained planarity
 C5, C4, C3, C8, C7, C6, C2, N3
 with sigma of 0.1
4. Rigid bond restraints
 C28A, C29A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
Si1A \\sim C34A \\sim C32A \\sim C31A \\sim C36 \\sim C38 \\sim C37: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim C7 \\sim C8 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C11A \\sim C35 \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C28 \\sim C29 \\sim C30 \\sim C60A \\sim C61A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
6. Rigid body (RIGU) restrains
 Si1A, C34A, C32A, C31A, C36, C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C7, C8, C3, C4, C5, N3, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1A, C35, C11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, C29, C30, C60A, C61A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7. Others
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
 Sof(H28B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=1-FVAR(3)
 Sof(H28)=Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=FVAR(3)
8.a Riding coordinates:
 C31A(H31A,H31B,H31C), C38(H38A,H38B,H38C)
8.b Ternary CH refined with riding coordinates:
 C25A(H25A), C28A(H28A), C28(H28), C28(H28B), C25(H25)
8.c Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C10A(H10A,H10B), C12A(H12A,H12B), C13A(H13A,H13B), C33A(H33A,
 H33B), C9(H9A,H9B), C10(H10C,H10D), C12(H12C,H12D), C13(H13C,H13D), C33(H33C,
 H33D)
8.d Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C15A(H15A), C23A(H23A), C22A(H22A),
 C21A(H21A), C15(H15), C21(H21), C22(H22), C23(H23), C6(H6), C5(H5), C4(H4),
 C7(H7)
8.e Fitted hexagon refined as free rotating group:
 C19A(C24A,C23A,C22A,C21A,C20A), C19(C20,C21,C22,C23,C24), C6(C5,C4,C3,C8,C7)
8.f Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C18A(H18A,H18B,H18C), C17A(H17A,H17B,H17C), C26A(H26A,
 H26B,H26C), C27A(H27A,H27B,H27C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C34A(H34A,H34B,H34C), C32A(H32A,H32B,H32C), C11(H11D,H11E,H11F), C17(H17D,H17E,
 H17F), C18(H18D,H18E,H18F), C29(H29D,H29E,H29F), C30(H30D,H30E,H30F), C26(H26D,
 H26E,H26F), C27(H27D,H27E,H27F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F),
 C34(H34D,H34E,H34F), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,H61C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Lu1A Lu 0.64694(2) 0.55430(2) 0.92098(3) 0.06477(18) Uani 1 1 d . . . . .
Lu1 Lu 0.54964(2) 0.83195(2) 1.15024(2) 0.05561(17) Uani 1 1 d . . . . .
Si1A Si 0.63755(18) 0.64051(19) 0.7769(2) 0.1060(13) Uani 1 1 d D U . . .
Si1 Si 0.44787(13) 0.93840(15) 1.0786(2) 0.0735(9) Uani 1 1 d . . . . .
O1A O 0.5737(3) 0.5420(4) 0.9012(5) 0.085(2) Uani 1 1 d D U . . .
O1 O 0.5953(3) 0.8092(4) 1.2750(4) 0.074(2) Uani 1 1 d . . . . .
N3A N 0.6101(3) 0.4170(5) 0.9213(5) 0.074(3) Uani 1 1 d . . . . .
N1A N 0.7217(3) 0.5336(4) 0.9551(5) 0.068(2) Uani 1 1 d . . . . .
N2A N 0.6947(3) 0.6105(4) 1.0258(4) 0.059(2) Uani 1 1 d . . . . .
N3 N 0.5603(3) 0.6901(4) 1.1999(5) 0.069(2) Uani 1 1 d . . . . .
N1 N 0.5117(3) 0.8215(3) 1.0286(4) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.6082(3) 0.8732(4) 1.1486(4) 0.055(2) Uani 1 1 d . . . . .
C1A C 0.6403(4) 0.4520(5) 0.9160(6) 0.069(3) Uani 1 1 d . . . . .
C2A C 0.6791(4) 0.4134(5) 0.9378(6) 0.066(3) Uani 1 1 d . . . . .
C3A C 0.6716(5) 0.3576(5) 0.9562(6) 0.077(3) Uani 1 1 d . . . . .
C4A C 0.6979(5) 0.3055(6) 0.9834(7) 0.088(4) Uani 1 1 d . . . . .
H4A H 0.727625 0.302383 0.992191 0.106 Uiso 1 1 calc R U . . .
C5A C 0.6809(7) 0.2585(6) 0.9976(8) 0.109(5) Uani 1 1 d . . . . .
H5A H 0.697070 0.222786 1.012024 0.130 Uiso 1 1 calc R U . . .
C6A C 0.6386(7) 0.2668(6) 0.9895(9) 0.106(5) Uani 1 1 d . . . . .
H6A H 0.628783 0.236794 1.004072 0.128 Uiso 1 1 calc R U . . .
C7A C 0.6109(5) 0.3158(6) 0.9616(7) 0.086(4) Uani 1 1 d . . . . .
H7A H 0.581263 0.317718 0.953053 0.103 Uiso 1 1 calc R U . . .
C8A C 0.6272(5) 0.3629(5) 0.9460(7) 0.076(3) Uani 1 1 d . . . . .
C9A C 0.5628(6) 0.4378(7) 0.9007(9) 0.108(5) Uani 1 1 d . . . . .
H9AA H 0.567577 0.445981 0.945410 0.130 Uiso 1 1 calc R U . . .
H9AB H 0.538150 0.407230 0.873802 0.130 Uiso 1 1 calc R U . . .
C10A C 0.5444(4) 0.4911(7) 0.8540(8) 0.101(5) Uani 1 1 d . . . . .
H10A H 0.547351 0.486599 0.815933 0.121 Uiso 1 1 calc R U . . .
H10B H 0.509729 0.497016 0.829732 0.121 Uiso 1 1 calc R U . . .
C11A C 0.5502(13) 0.567(2) 0.930(3) 0.089(7) Uani 0.58(9) 1 d D U P A 1
H11A H 0.560072 0.607058 0.943571 0.134 Uiso 0.58(9) 1 calc R U P A 1
H11B H 0.560428 0.545536 0.972816 0.134 Uiso 0.58(9) 1 calc R U P A 1
H11C H 0.514891 0.565027 0.892396 0.134 Uiso 0.58(9) 1 calc R U P A 1
C12A C 0.7214(4) 0.4275(5) 0.9372(8) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.752619 0.424344 0.987217 0.099 Uiso 1 1 calc R U . . .
H12B H 0.721417 0.399176 0.906630 0.099 Uiso 1 1 calc R U . . .
C13A C 0.7169(5) 0.4877(5) 0.9079(8) 0.085(4) Uani 1 1 d . . . . .
H13A H 0.742310 0.492844 0.903604 0.102 Uiso 1 1 calc R U . . .
H13B H 0.685034 0.491386 0.858659 0.102 Uiso 1 1 calc R U . . .
C18A C 0.8110(4) 0.5400(6) 1.0178(8) 0.093(4) Uani 1 1 d . . . . .
H18A H 0.802392 0.537248 0.969912 0.139 Uiso 1 1 calc R U . . .
H18B H 0.823508 0.503174 1.042676 0.139 Uiso 1 1 calc R U . . .
H18C H 0.835950 0.569338 1.046635 0.139 Uiso 1 1 calc R U . . .
C14A C 0.7656(4) 0.5562(5) 1.0083(7) 0.071(3) Uani 1 1 d . . . . .
C15A C 0.7745(4) 0.5980(5) 1.0600(7) 0.072(3) Uani 1 1 d . . . . .
H15A H 0.806909 0.611418 1.093207 0.086 Uiso 1 1 calc R U . . .
C16A C 0.7430(4) 0.6216(5) 1.0687(6) 0.068(3) Uani 1 1 d . . . . .
C17A C 0.7657(5) 0.6617(5) 1.1347(8) 0.091(4) Uani 1 1 d . . . . .
H17A H 0.753184 0.651882 1.159612 0.137 Uiso 1 1 calc R U . . .
H17B H 0.757383 0.701310 1.117884 0.137 Uiso 1 1 calc R U . . .
H17C H 0.801042 0.657248 1.168341 0.137 Uiso 1 1 calc R U . . .
C19A C 0.6668(2) 0.6357(3) 1.0449(4) 0.063(3) Uani 1 1 d G . . . .
C24A C 0.6657(3) 0.6082(3) 1.0965(4) 0.074(3) Uani 1 1 d G . . . .
C23A C 0.6384(3) 0.6320(4) 1.1146(4) 0.101(4) Uani 1 1 d G . . . .
H23A H 0.637605 0.613546 1.149083 0.121 Uiso 1 1 calc R U . . .
C22A C 0.6122(3) 0.6834(4) 1.0811(6) 0.109(5) Uani 1 1 d G . . . .
H22A H 0.593894 0.699310 1.093229 0.130 Uiso 1 1 calc R U . . .
C21A C 0.6133(3) 0.7109(3) 1.0296(5) 0.103(5) Uani 1 1 d G . . . .
H21A H 0.595793 0.745321 1.007174 0.124 Uiso 1 1 calc R U . . .
C20A C 0.6406(3) 0.6871(3) 1.0115(4) 0.078(3) Uani 1 1 d G . . . .
C25A C 0.6943(5) 0.5516(6) 1.1357(8) 0.086(4) Uani 1 1 d . . . . .
H25A H 0.718888 0.546624 1.129061 0.104 Uiso 1 1 calc R U . . .
C26A C 0.7212(5) 0.5524(7) 1.2177(9) 0.113(5) Uani 1 1 d . . . . .
H26A H 0.697644 0.551608 1.225546 0.170 Uiso 1 1 calc R U . . .
H26B H 0.740776 0.587177 1.239114 0.170 Uiso 1 1 calc R U . . .
H26C H 0.742378 0.518943 1.240603 0.170 Uiso 1 1 calc R U . . .
C27A C 0.6580(5) 0.4994(6) 1.0980(8) 0.102(4) Uani 1 1 d . . . . .
H27A H 0.643365 0.497596 1.046761 0.154 Uiso 1 1 calc R U . . .
H27B H 0.632523 0.504427 1.101543 0.154 Uiso 1 1 calc R U . . .
H27C H 0.675637 0.463948 1.122408 0.154 Uiso 1 1 calc R U . . .
C28A C 0.6387(6) 0.7177(6) 0.9527(8) 0.107(4) Uani 1 1 d . U . . .
H28A H 0.651706 0.690670 0.936619 0.128 Uiso 1 1 calc R U . . .
C29A C 0.6715(9) 0.7714(8) 0.9837(13) 0.179(9) Uani 1 1 d . U . . .
H29A H 0.705174 0.760091 1.022851 0.269 Uiso 1 1 calc R U . . .
H29B H 0.660975 0.797761 1.002896 0.269 Uiso 1 1 calc R U . . .
H29C H 0.669085 0.790230 0.945037 0.269 Uiso 1 1 calc R U . . .
C30A C 0.5881(7) 0.7378(10) 0.8836(11) 0.181(10) Uani 1 1 d . . . . .
H30A H 0.566108 0.741017 0.894489 0.271 Uiso 1 1 calc R U . . .
H30B H 0.575022 0.710030 0.844499 0.271 Uiso 1 1 calc R U . . .
H30C H 0.591089 0.775053 0.868325 0.271 Uiso 1 1 calc R U . . .
C33A C 0.6082(4) 0.5986(6) 0.8066(7) 0.090(4) Uani 1 1 d . . . . .
H33A H 0.589703 0.567902 0.770163 0.108 Uiso 1 1 calc R U . . .
H33B H 0.583739 0.624585 0.799553 0.108 Uiso 1 1 calc R U . . .
C34A C 0.6760(12) 0.7011(11) 0.8445(17) 0.123(10) Uani 0.413(16) 1 d D U P B 1
H34A H 0.674815 0.699483 0.884147 0.184 Uiso 0.413(16) 1 calc R U P B 1
H34B H 0.663259 0.737921 0.819523 0.184 Uiso 0.413(16) 1 calc R U P B 1
H34C H 0.709648 0.696986 0.864361 0.184 Uiso 0.413(16) 1 calc R U P B 1
C32A C 0.6784(12) 0.5881(13) 0.7717(19) 0.108(8) Uani 0.413(16) 1 d D U P B 1
H32A H 0.658334 0.557332 0.737309 0.162 Uiso 0.413(16) 1 calc R U P B 1
H32B H 0.703777 0.571924 0.819901 0.162 Uiso 0.413(16) 1 calc R U P B 1
H32C H 0.693420 0.609247 0.755362 0.162 Uiso 0.413(16) 1 calc R U P B 1
C31A C 0.5851(13) 0.6682(16) 0.6796(12) 0.166(13) Uani 0.413(16) 1 d D U P B 1
H31A H 0.557675 0.680142 0.676276 0.250 Uiso 0.413(16) 1 d R U P B 1
H31B H 0.574925 0.637212 0.644946 0.250 Uiso 0.413(16) 1 d R U P B 1
H31C H 0.596415 0.700562 0.668066 0.250 Uiso 0.413(16) 1 d R U P B 1
C1 C 0.5343(4) 0.7310(5) 1.1411(6) 0.059(3) Uani 1 1 d . . . . .
C2 C 0.5111(4) 0.6984(5) 1.0774(6) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.5863(5) 0.7025(6) 1.2769(8) 0.101(5) Uani 1 1 d . . . . .
H9A H 0.621577 0.699555 1.304139 0.121 Uiso 1 1 calc R U . . .
H9B H 0.577442 0.673513 1.296729 0.121 Uiso 1 1 calc R U . . .
C10 C 0.5744(5) 0.7627(7) 1.2885(7) 0.100(5) Uani 1 1 d . . . . .
H10C H 0.538788 0.767431 1.255621 0.120 Uiso 1 1 calc R U . . .
H10D H 0.586818 0.765663 1.339059 0.120 Uiso 1 1 calc R U . . .
C11 C 0.6272(7) 0.8437(6) 1.3377(8) 0.119(6) Uani 1 1 d . . . . .
H11D H 0.608590 0.864532 1.348014 0.179 Uiso 1 1 calc R U . . .
H11E H 0.643659 0.870846 1.328964 0.179 Uiso 1 1 calc R U . . .
H11F H 0.651241 0.819400 1.379231 0.179 Uiso 1 1 calc R U . . .
C12 C 0.4783(4) 0.7208(5) 0.9992(6) 0.069(3) Uani 1 1 d . . . . .
H12C H 0.447078 0.700069 0.970166 0.083 Uiso 1 1 calc R U . . .
H12D H 0.493788 0.712906 0.977587 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4684(4) 0.7861(5) 0.9947(6) 0.063(3) Uani 1 1 d . . . . .
H13C H 0.443946 0.797118 0.942985 0.076 Uiso 1 1 calc R U . . .
H13D H 0.454584 0.794049 1.018676 0.076 Uiso 1 1 calc R U . . .
C17 C 0.4895(5) 0.8293(5) 0.9049(6) 0.080(3) Uani 1 1 d . . . . .
H17D H 0.461318 0.854526 0.881288 0.119 Uiso 1 1 calc R U . . .
H17E H 0.478667 0.789496 0.894424 0.119 Uiso 1 1 calc R U . . .
H17F H 0.506457 0.837593 0.886235 0.119 Uiso 1 1 calc R U . . .
C14 C 0.5247(4) 0.8395(4) 0.9892(6) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.5682(4) 0.8697(4) 1.0190(6) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.572096 0.881556 0.985220 0.072 Uiso 1 1 calc R U . . .
C16 C 0.6061(4) 0.8842(4) 1.0919(6) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.6497(4) 0.9141(6) 1.1057(7) 0.081(3) Uani 1 1 d . . . . .
H18D H 0.679784 0.895320 1.146121 0.122 Uiso 1 1 calc R U . . .
H18E H 0.650563 0.954274 1.117992 0.122 Uiso 1 1 calc R U . . .
H18F H 0.646310 0.911804 1.061894 0.122 Uiso 1 1 calc R U . . .
C19 C 0.6520(2) 0.8907(3) 1.2216(3) 0.057(2) Uani 1 1 d G . . . .
C20 C 0.6909(3) 0.8515(3) 1.2647(4) 0.070(3) Uani 1 1 d G . . . .
C21 C 0.7326(2) 0.8669(4) 1.3359(4) 0.095(4) Uani 1 1 d G . . . .
H21 H 0.758614 0.840706 1.364714 0.114 Uiso 1 1 calc R U . . .
C22 C 0.7354(2) 0.9214(4) 1.3641(3) 0.101(5) Uani 1 1 d G . . . .
H22 H 0.763316 0.931713 1.411748 0.121 Uiso 1 1 calc R U . . .
C23 C 0.6965(3) 0.9606(3) 1.3210(4) 0.080(3) Uani 1 1 d G . . . .
H23 H 0.698411 0.997057 1.339868 0.096 Uiso 1 1 calc R U . . .
C24 C 0.6548(2) 0.9452(3) 1.2498(4) 0.064(3) Uani 1 1 d G . . . .
C28 C 0.6905(5) 0.7900(5) 1.2369(7) 0.093(4) Uani 1 1 d D U . . .
H28 H 0.656037 0.782682 1.192917 0.112 Uiso 0.55(5) 1 calc R U P C 1
H28B H 0.663558 0.787888 1.183144 0.112 Uiso 0.45(5) 1 calc R U P C 2
C29 C 0.7032(14) 0.7431(13) 1.2934(18) 0.095(7) Uani 0.55(5) 1 d D U P C 1
H29D H 0.678245 0.742541 1.298466 0.143 Uiso 0.55(5) 1 calc R U P C 1
H29E H 0.734702 0.751778 1.340584 0.143 Uiso 0.55(5) 1 calc R U P C 1
H29F H 0.704666 0.705730 1.276619 0.143 Uiso 0.55(5) 1 calc R U P C 1
C30 C 0.7211(15) 0.7801(14) 1.212(2) 0.103(7) Uani 0.55(5) 1 d D U P C 1
H30D H 0.747715 0.807716 1.236097 0.155 Uiso 0.55(5) 1 calc R U P C 1
H30E H 0.700307 0.785097 1.159115 0.155 Uiso 0.55(5) 1 calc R U P C 1
H30F H 0.734350 0.741314 1.224790 0.155 Uiso 0.55(5) 1 calc R U P C 1
C25 C 0.6138(5) 0.9928(5) 1.2042(7) 0.086(4) Uani 1 1 d . . . . .
H25 H 0.587835 0.976592 1.154807 0.103 Uiso 1 1 calc R U . . .
C26 C 0.5901(7) 1.0071(8) 1.2383(10) 0.141(7) Uani 1 1 d . . . . .
H26D H 0.615506 1.014359 1.290326 0.211 Uiso 1 1 calc R U . . .
H26E H 0.570221 0.974802 1.231285 0.211 Uiso 1 1 calc R U . . .
H26F H 0.569751 1.041043 1.214735 0.211 Uiso 1 1 calc R U . . .
C27 C 0.6354(6) 1.0463(6) 1.1937(10) 0.136(6) Uani 1 1 d . . . . .
H27D H 0.648600 1.034303 1.170225 0.204 Uiso 1 1 calc R U . . .
H27E H 0.661340 1.063127 1.241155 0.204 Uiso 1 1 calc R U . . .
H27F H 0.609837 1.074592 1.163129 0.204 Uiso 1 1 calc R U . . .
C33 C 0.4906(5) 0.8810(5) 1.1460(7) 0.085(4) Uani 1 1 d . . . . .
H33C H 0.469650 0.851100 1.142094 0.103 Uiso 1 1 calc R U . . .
H33D H 0.508325 0.898402 1.194629 0.103 Uiso 1 1 calc R U . . .
C31 C 0.3842(5) 0.9080(6) 1.0064(8) 0.108(5) Uani 1 1 d . . . . .
H31D H 0.383861 0.867567 1.016327 0.163 Uiso 1 1 calc R U . . .
H31E H 0.374942 0.912189 0.958311 0.163 Uiso 1 1 calc R U . . .
H31F H 0.361080 0.928850 1.007690 0.163 Uiso 1 1 calc R U . . .
C32 C 0.4685(5) 0.9672(6) 1.0278(8) 0.100(5) Uani 1 1 d . . . . .
H32D H 0.475299 0.935293 1.009114 0.150 Uiso 1 1 calc R U . . .
H32E H 0.497980 0.990041 1.061034 0.150 Uiso 1 1 calc R U . . .
H32F H 0.442931 0.991131 0.987211 0.150 Uiso 1 1 calc R U . . .
C34 C 0.4434(5) 1.0019(6) 1.1245(8) 0.099(4) Uani 1 1 d . . . . .
H34D H 0.475969 1.012692 1.168262 0.148 Uiso 1 1 calc R U . . .
H34E H 0.423734 0.991184 1.137922 0.148 Uiso 1 1 calc R U . . .
H34F H 0.428316 1.034222 1.090805 0.148 Uiso 1 1 calc R U . . .
C36 C 0.7025(7) 0.6689(10) 0.8568(12) 0.124(9) Uani 0.587(16) 1 d D U P B 2
H36A H 0.725690 0.637263 0.877677 0.187 Uiso 0.587(16) 1 calc R U P B 2
H36B H 0.702589 0.685684 0.894257 0.187 Uiso 0.587(16) 1 calc R U P B 2
H36C H 0.711806 0.697974 0.838348 0.187 Uiso 0.587(16) 1 calc R U P B 2
C38 C 0.6025(10) 0.7112(9) 0.7243(13) 0.140(9) Uani 0.587(16) 1 d D U P B 2
H38A H 0.603574 0.737996 0.756604 0.211 Uiso 0.587(16) 1 d R U P B 2
H38B H 0.568754 0.701946 0.683104 0.211 Uiso 0.587(16) 1 d R U P B 2
H38C H 0.617894 0.728606 0.706404 0.211 Uiso 0.587(16) 1 d R U P B 2
C37 C 0.6428(10) 0.5999(11) 0.7127(13) 0.133(8) Uani 0.587(16) 1 d D U P B 2
H37A H 0.610326 0.591148 0.667338 0.199 Uiso 0.587(16) 1 calc R U P B 2
H37B H 0.660648 0.564246 0.735871 0.199 Uiso 0.587(16) 1 calc R U P B 2
H37C H 0.660123 0.623425 0.702116 0.199 Uiso 0.587(16) 1 calc R U P B 2
C35 C 0.5415(16) 0.583(2) 0.901(4) 0.090(9) Uani 0.42(9) 1 d D U P A 2
H35A H 0.530412 0.613015 0.865072 0.135 Uiso 0.42(9) 1 calc R U P A 2
H35B H 0.559701 0.600417 0.949484 0.135 Uiso 0.42(9) 1 calc R U P A 2
H35C H 0.513429 0.562586 0.889239 0.135 Uiso 0.42(9) 1 calc R U P A 2
C6 C 0.5713(3) 0.5345(3) 1.1732(5) 0.103(4) Uani 1 1 d G U . . .
H6 H 0.586240 0.499709 1.198259 0.124 Uiso 1 1 calc R U . . .
C5 C 0.5412(3) 0.5364(3) 1.0964(5) 0.099(3) Uani 1 1 d G U . . .
H5 H 0.535979 0.502892 1.069965 0.119 Uiso 1 1 calc R U . . .
C4 C 0.5189(3) 0.5885(4) 1.0589(4) 0.090(3) Uani 1 1 d G U . . .
H4 H 0.498784 0.589729 1.007507 0.108 Uiso 1 1 calc R U . . .
C3 C 0.5268(3) 0.6386(3) 1.0984(5) 0.083(3) Uani 1 1 d G U . . .
C8 C 0.5569(3) 0.6367(3) 1.1752(5) 0.086(3) Uani 1 1 d G U . . .
C7 C 0.5792(3) 0.5846(4) 1.2127(4) 0.104(4) Uani 1 1 d G U . . .
H7 H 0.599307 0.583364 1.264095 0.125 Uiso 1 1 calc R U . . .
C60A C 0.6842(16) 0.7407(15) 1.274(2) 0.100(9) Uani 0.45(5) 1 d D U P C 2
H60A H 0.706762 0.709746 1.287137 0.150 Uiso 0.45(5) 1 calc R U P C 2
H60B H 0.650888 0.726350 1.240690 0.150 Uiso 0.45(5) 1 calc R U P C 2
H60C H 0.690994 0.755254 1.318279 0.150 Uiso 0.45(5) 1 calc R U P C 2
C61A C 0.7404(12) 0.7831(16) 1.254(3) 0.106(8) Uani 0.45(5) 1 d D U P C 2
H61A H 0.747760 0.742500 1.255929 0.158 Uiso 0.45(5) 1 calc R U P C 2
H61B H 0.766155 0.801239 1.300207 0.158 Uiso 0.45(5) 1 calc R U P C 2
H61C H 0.738420 0.801378 1.214946 0.158 Uiso 0.45(5) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1A Lu1A C1A 78.9(3) . . ?
N1A Lu1A O1A 159.6(3) . . ?
N1A Lu1A N2A 81.5(3) . . ?
N1A Lu1A C1A 82.2(3) . . ?
N1A Lu1A C33A 100.9(4) . . ?
N2A Lu1A O1A 103.8(3) . . ?
N2A Lu1A C1A 126.6(3) . . ?
N2A Lu1A C33A 118.5(4) . . ?
C33A Lu1A O1A 93.9(3) . . ?
C33A Lu1A C1A 114.4(5) . . ?
O1 Lu1 C1 80.0(3) . . ?
N1 Lu1 O1 160.0(3) . . ?
N1 Lu1 N2 80.3(3) . . ?
N1 Lu1 C1 82.2(3) . . ?
N1 Lu1 C33 102.1(4) . . ?
N2 Lu1 O1 102.2(3) . . ?
N2 Lu1 C1 124.1(3) . . ?
N2 Lu1 C33 126.3(4) . . ?
C33 Lu1 O1 92.3(4) . . ?
C33 Lu1 C1 109.2(4) . . ?
C33A Si1A C34A 110.0(13) . . ?
C33A Si1A C32A 108.6(11) . . ?
C33A Si1A C31A 106.3(16) . . ?
C33A Si1A C36 114.4(10) . . ?
C33A Si1A C38 113.4(11) . . ?
C33A Si1A C37 114.3(10) . . ?
C34A Si1A C32A 110.5(10) . . ?
C34A Si1A C31A 112.7(10) . . ?
C31A Si1A C32A 108.6(11) . . ?
C36 Si1A C38 102.3(8) . . ?
C37 Si1A C36 106.5(9) . . ?
C37 Si1A C38 104.8(9) . . ?
C33 Si1 C31 110.7(7) . . ?
C33 Si1 C32 111.0(5) . . ?
C33 Si1 C34 112.5(6) . . ?
C31 Si1 C34 108.4(6) . . ?
C32 Si1 C31 106.5(7) . . ?
C32 Si1 C34 107.5(6) . . ?
C10A O1A Lu1A 113.3(7) . . ?
C11A O1A Lu1A 137.3(14) . . ?
C11A O1A C10A 108.9(15) . . ?
C35 O1A Lu1A 133(2) . . ?
C35 O1A C10A 110(2) . . ?
C10 O1 Lu1 113.9(7) . . ?
C11 O1 Lu1 130.0(8) . . ?
C11 O1 C10 111.6(9) . . ?
C1A N3A C9A 123.0(11) . . ?
C8A N3A C1A 114.4(10) . . ?
C8A N3A C9A 122.6(11) . . ?
C13A N1A Lu1A 109.9(7) . . ?
C14A N1A Lu1A 130.1(8) . . ?
C14A N1A C13A 120.0(10) . . ?
C16A N2A Lu1A 128.4(7) . . ?
C16A N2A C19A 118.9(9) . . ?
C19A N2A Lu1A 112.7(5) . . ?
C1 N3 C9 126.1(10) . . ?
C8 N3 C1 111.4(9) . . ?
C8 N3 C9 122.5(9) . . ?
C13 N1 Lu1 108.5(6) . . ?
C14 N1 Lu1 130.9(7) . . ?
C14 N1 C13 120.4(9) . . ?
C16 N2 Lu1 129.2(7) . . ?
C16 N2 C19 118.2(8) . . ?
C19 N2 Lu1 112.6(5) . . ?
N3A C1A Lu1A 128.7(8) . . ?
N3A C1A C2A 102.7(10) . . ?
C2A C1A Lu1A 124.1(7) . . ?
C1A C2A C3A 110.2(10) . . ?
C1A C2A C12A 125.5(10) . . ?
C3A C2A C12A 124.2(11) . . ?
C4A C3A C2A 135.3(13) . . ?
C4A C3A C8A 119.1(12) . . ?
C8A C3A C2A 105.5(11) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A C3A 121.3(15) . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A H5A 121.4 . . ?
C4A C5A C6A 117.1(15) . . ?
C6A C5A H5A 121.4 . . ?
C5A C6A H6A 118.0 . . ?
C7A C6A C5A 123.9(15) . . ?
C7A C6A H6A 118.0 . . ?
C6A C7A H7A 120.4 . . ?
C6A C7A C8A 119.1(14) . . ?
C8A C7A H7A 120.4 . . ?
N3A C8A C3A 107.1(10) . . ?
N3A C8A C7A 133.9(13) . . ?
C7A C8A C3A 119.1(13) . . ?
N3A C9A H9AA 109.2 . . ?
N3A C9A H9AB 109.2 . . ?
N3A C9A C10A 111.9(11) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.2 . . ?
C10A C9A H9AB 109.2 . . ?
O1A C10A C9A 109.4(11) . . ?
O1A C10A H10A 109.8 . . ?
O1A C10A H10B 109.8 . . ?
C9A C10A H10A 109.8 . . ?
C9A C10A H10B 109.8 . . ?
H10A C10A H10B 108.2 . . ?
O1A C11A H11A 109.5 . . ?
O1A C11A H11B 109.5 . . ?
O1A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C2A C12A H12A 109.1 . . ?
C2A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C13A C12A C2A 112.4(10) . . ?
C13A C12A H12A 109.1 . . ?
C13A C12A H12B 109.1 . . ?
N1A C13A C12A 112.9(10) . . ?
N1A C13A H13A 109.0 . . ?
N1A C13A H13B 109.0 . . ?
C12A C13A H13A 109.0 . . ?
C12A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C18A H18A 109.5 . . ?
C14A C18A H18B 109.5 . . ?
C14A C18A H18C 109.5 . . ?
N1A C14A C18A 121.8(12) . . ?
N1A C14A C15A 124.1(10) . . ?
C15A C14A C18A 114.1(11) . . ?
C14A C15A H15A 114.9 . . ?
C16A C15A C14A 130.1(11) . . ?
C16A C15A H15A 114.9 . . ?
N2A C16A C15A 125.3(11) . . ?
N2A C16A C17A 118.0(10) . . ?
C15A C16A C17A 116.6(10) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C24A C19A N2A 119.7(6) . . ?
C24A C19A C20A 120.0 . . ?
C20A C19A N2A 120.3(6) . . ?
C19A C24A C25A 122.2(7) . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A C25A 117.8(7) . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C19A C20A C28A 122.4(8) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A C28A 117.5(8) . . ?
C24A C25A H25A 108.0 . . ?
C24A C25A C27A 109.1(10) . . ?
C26A C25A C24A 112.9(11) . . ?
C26A C25A H25A 108.0 . . ?
C26A C25A C27A 110.7(11) . . ?
C27A C25A H25A 108.0 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C20A C28A H28A 107.4 . . ?
C20A C28A C29A 111.4(14) . . ?
C20A C28A C30A 116.8(14) . . ?
C29A C28A H28A 107.4 . . ?
C29A C28A C30A 106.1(15) . . ?
C30A C28A H28A 107.4 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
Lu1A C33A H33A 105.4 . . ?
Lu1A C33A H33B 105.4 . . ?
Si1A C33A Lu1A 127.4(6) . . ?
Si1A C33A H33A 105.4 . . ?
Si1A C33A H33B 105.4 . . ?
H33A C33A H33B 106.0 . . ?
Si1A C34A H34A 109.5 . . ?
Si1A C34A H34B 109.5 . . ?
Si1A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
Si1A C32A H32A 109.5 . . ?
Si1A C32A H32B 109.5 . . ?
Si1A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si1A C31A H31A 110.1 . . ?
Si1A C31A H31B 108.5 . . ?
Si1A C31A H31C 109.8 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
N3 C1 Lu1 126.5(8) . . ?
C2 C1 Lu1 125.1(7) . . ?
C2 C1 N3 105.2(10) . . ?
C1 C2 C12 126.8(10) . . ?
C1 C2 C3 108.3(9) . . ?
C3 C2 C12 124.7(10) . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
N3 C9 C10 112.2(10) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
O1 C10 C9 113.4(11) . . ?
O1 C10 H10C 108.9 . . ?
O1 C10 H10D 108.9 . . ?
C9 C10 H10C 108.9 . . ?
C9 C10 H10D 108.9 . . ?
H10C C10 H10D 107.7 . . ?
O1 C11 H11D 109.5 . . ?
O1 C11 H11E 109.5 . . ?
O1 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C2 C12 H12C 109.1 . . ?
C2 C12 H12D 109.1 . . ?
C2 C12 C13 112.5(9) . . ?
H12C C12 H12D 107.8 . . ?
C13 C12 H12C 109.1 . . ?
C13 C12 H12D 109.1 . . ?
N1 C13 C12 113.8(8) . . ?
N1 C13 H13C 108.8 . . ?
N1 C13 H13D 108.8 . . ?
C12 C13 H13C 108.8 . . ?
C12 C13 H13D 108.8 . . ?
H13C C13 H13D 107.7 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 C17 H17D 109.5 . . ?
C14 C17 H17E 109.5 . . ?
C14 C17 H17F 109.5 . . ?
N1 C14 C17 119.6(10) . . ?
N1 C14 C15 124.2(10) . . ?
C15 C14 C17 116.2(10) . . ?
C14 C15 H15 115.7 . . ?
C16 C15 C14 128.5(10) . . ?
C16 C15 H15 115.7 . . ?
N2 C16 C15 126.4(10) . . ?
N2 C16 C18 118.8(9) . . ?
C15 C16 C18 114.8(10) . . ?
C16 C18 H18D 109.5 . . ?
C16 C18 H18E 109.5 . . ?
C16 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C20 C19 N2 119.2(6) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 N2 120.7(6) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C28 122.9(7) . . ?
C21 C20 C28 117.1(7) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C25 123.5(7) . . ?
C23 C24 C19 120.0 . . ?
C23 C24 C25 116.5(7) . . ?
C20 C28 H28 105.7 . . ?
C20 C28 H28B 109.0 . . ?
C29 C28 C20 110.8(16) . . ?
C29 C28 H28 105.7 . . ?
C29 C28 C30 109.8(12) . . ?
C30 C28 C20 118.3(16) . . ?
C30 C28 H28 105.7 . . ?
C60A C28 C20 113(2) . . ?
C60A C28 H28B 109.0 . . ?
C60A C28 C61A 109.8(13) . . ?
C61A C28 C20 106.5(18) . . ?
C61A C28 H28B 109.0 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C30 H30D 109.5 . . ?
C28 C30 H30E 109.5 . . ?
C28 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C24 C25 H25 107.2 . . ?
C26 C25 C24 111.6(12) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 114.1(13) . . ?
C27 C25 C24 109.3(10) . . ?
C27 C25 H25 107.2 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
Lu1 C33 H33C 105.6 . . ?
Lu1 C33 H33D 105.6 . . ?
Si1 C33 Lu1 126.8(5) . . ?
Si1 C33 H33C 105.6 . . ?
Si1 C33 H33D 105.6 . . ?
H33C C33 H33D 106.1 . . ?
Si1 C31 H31D 109.5 . . ?
Si1 C31 H31E 109.5 . . ?
Si1 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
Si1 C32 H32D 109.5 . . ?
Si1 C32 H32E 109.5 . . ?
Si1 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
Si1 C34 H34D 109.5 . . ?
Si1 C34 H34E 109.5 . . ?
Si1 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
Si1A C36 H36A 109.5 . . ?
Si1A C36 H36B 109.5 . . ?
Si1A C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1A C38 H38A 110.4 . . ?
Si1A C38 H38B 109.3 . . ?
Si1A C38 H38C 108.8 . . ?
H38A C38 H38B 109.4 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.5 . . ?
Si1A C37 H37A 109.5 . . ?
Si1A C37 H37B 109.5 . . ?
Si1A C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1A C35 H35A 109.5 . . ?
O1A C35 H35B 109.5 . . ?
O1A C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C2 133.7(7) . . ?
C8 C3 C2 106.3(7) . . ?
C8 C3 C4 120.0 . . ?
N3 C8 C3 108.5(7) . . ?
N3 C8 C7 131.4(7) . . ?
C7 C8 C3 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C28 C60A H60A 109.5 . . ?
C28 C60A H60B 109.5 . . ?
C28 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C28 C61A H61A 109.5 . . ?
C28 C61A H61B 109.5 . . ?
C28 C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
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
Lu1A O1A 2.329(7) . ?
Lu1A N1A 2.260(8) . ?
Lu1A N2A 2.291(8) . ?
Lu1A C1A 2.356(12) . ?
Lu1A C33A 2.327(12) . ?
Lu1 O1 2.326(7) . ?
Lu1 N1 2.262(8) . ?
Lu1 N2 2.292(8) . ?
Lu1 C1 2.360(11) . ?
Lu1 C33 2.310(10) . ?
Si1A C33A 1.847(12) . ?
Si1A C34A 1.881(17) . ?
Si1A C32A 1.939(17) . ?
Si1A C31A 1.905(17) . ?
Si1A C36 1.918(16) . ?
Si1A C38 1.931(15) . ?
Si1A C37 1.881(16) . ?
Si1 C33 1.858(11) . ?
Si1 C31 1.876(14) . ?
Si1 C32 1.874(12) . ?
Si1 C34 1.878(13) . ?
O1A C10A 1.483(16) . ?
O1A C11A 1.480(18) . ?
O1A C35 1.475(19) . ?
O1 C10 1.443(15) . ?
O1 C11 1.391(15) . ?
N3A C1A 1.401(13) . ?
N3A C8A 1.340(15) . ?
N3A C9A 1.485(16) . ?
N1A C13A 1.458(14) . ?
N1A C14A 1.320(15) . ?
N2A C16A 1.335(12) . ?
N2A C19A 1.437(9) . ?
N3 C1 1.416(12) . ?
N3 C9 1.438(16) . ?
N3 C8 1.329(11) . ?
N1 C13 1.435(13) . ?
N1 C14 1.333(13) . ?
N2 C16 1.311(12) . ?
N2 C19 1.446(9) . ?
C1A C2A 1.424(15) . ?
C2A C3A 1.430(16) . ?
C2A C12A 1.532(15) . ?
C3A C4A 1.394(17) . ?
C3A C8A 1.428(17) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.374(19) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.39(2) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.353(19) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.381(16) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.49(2) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.507(16) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A C14A 1.515(15) . ?
C14A C15A 1.416(16) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.363(15) . ?
C16A C17A 1.516(16) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C19A C24A 1.3900 . ?
C19A C20A 1.3900 . ?
C24A C23A 1.3900 . ?
C24A C25A 1.538(14) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A C28A 1.511(16) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.505(19) . ?
C25A C27A 1.550(18) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9800 . ?
C28A C29A 1.52(2) . ?
C28A C30A 1.52(2) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C31A H31A 0.9598 . ?
C31A H31B 0.9601 . ?
C31A H31C 0.9600 . ?
C1 C2 1.377(14) . ?
C2 C12 1.502(14) . ?
C2 C3 1.444(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(19) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.528(14) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C17 C14 1.540(15) . ?
C14 C15 1.394(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(14) . ?
C16 C18 1.515(14) . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 C28 1.553(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 C25 1.565(14) . ?
C28 H28 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.536(10) . ?
C28 C30 1.541(10) . ?
C28 C60A 1.532(10) . ?
C28 C61A 1.547(10) . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.516(18) . ?
C25 C27 1.546(18) . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9599 . ?
C38 H38B 0.9598 . ?
C38 H38C 0.9597 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 C8 1.3900 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
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
Lu1A O1A C10A C9A 84.5(11) . . . . ?
Lu1A N1A C13A C12A -88.5(10) . . . . ?
Lu1A N1A C14A C18A -174.2(8) . . . . ?
Lu1A N1A C14A C15A 4.2(17) . . . . ?
Lu1A N2A C16A C15A -4.1(15) . . . . ?
Lu1A N2A C16A C17A 178.7(7) . . . . ?
Lu1A N2A C19A C24A 95.6(6) . . . . ?
Lu1A N2A C19A C20A -83.7(6) . . . . ?
Lu1A C1A C2A C3A 157.3(7) . . . . ?
Lu1A C1A C2A C12A -26.4(15) . . . . ?
Lu1 O1 C10 C9 80.8(12) . . . . ?
Lu1 N1 C13 C12 -87.7(9) . . . . ?
Lu1 N1 C14 C17 -176.1(7) . . . . ?
Lu1 N1 C14 C15 1.2(14) . . . . ?
Lu1 N2 C16 C15 -4.5(14) . . . . ?
Lu1 N2 C16 C18 177.7(7) . . . . ?
Lu1 N2 C19 C20 90.8(6) . . . . ?
Lu1 N2 C19 C24 -87.0(6) . . . . ?
Lu1 C1 C2 C12 -19.6(15) . . . . ?
Lu1 C1 C2 C3 155.7(6) . . . . ?
N3A C1A C2A C3A -0.8(12) . . . . ?
N3A C1A C2A C12A 175.5(10) . . . . ?
N3A C9A C10A O1A -76.0(14) . . . . ?
N1A C14A C15A C16A 2.7(19) . . . . ?
N2A C19A C24A C23A -179.2(7) . . . . ?
N2A C19A C24A C25A 1.3(10) . . . . ?
N2A C19A C20A C21A 179.2(7) . . . . ?
N2A C19A C20A C28A 1.9(11) . . . . ?
N3 C1 C2 C12 179.6(9) . . . . ?
N3 C1 C2 C3 -5.1(11) . . . . ?
N3 C9 C10 O1 -70.9(14) . . . . ?
N3 C8 C7 C6 -176.3(9) . . . . ?
N1 C14 C15 C16 3.3(16) . . . . ?
N2 C19 C20 C21 -177.8(7) . . . . ?
N2 C19 C20 C28 2.4(9) . . . . ?
N2 C19 C24 C23 177.8(7) . . . . ?
N2 C19 C24 C25 -4.7(10) . . . . ?
C1A N3A C8A C3A -2.6(13) . . . . ?
C1A N3A C8A C7A 177.6(12) . . . . ?
C1A N3A C9A C10A 17.2(17) . . . . ?
C1A C2A C3A C4A -176.5(12) . . . . ?
C1A C2A C3A C8A -0.6(12) . . . . ?
C1A C2A C12A C13A -2.0(17) . . . . ?
C2A C3A C4A C5A 178.2(13) . . . . ?
C2A C3A C8A N3A 1.9(12) . . . . ?
C2A C3A C8A C7A -178.3(10) . . . . ?
C2A C12A C13A N1A 64.9(14) . . . . ?
C3A C2A C12A C13A 173.9(11) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C4A C3A C8A N3A 178.5(10) . . . . ?
C4A C3A C8A C7A -1.6(16) . . . . ?
C4A C5A C6A C7A 7(2) . . . . ?
C5A C6A C7A C8A -6(2) . . . . ?
C6A C7A C8A N3A -177.1(14) . . . . ?
C6A C7A C8A C3A 3.1(18) . . . . ?
C8A N3A C1A Lu1A -154.5(9) . . . . ?
C8A N3A C1A C2A 2.2(12) . . . . ?
C8A N3A C9A C10A -162.2(12) . . . . ?
C8A C3A C4A C5A 2.8(18) . . . . ?
C9A N3A C1A Lu1A 26.0(15) . . . . ?
C9A N3A C1A C2A -177.3(11) . . . . ?
C9A N3A C8A C3A 176.8(11) . . . . ?
C9A N3A C8A C7A -3(2) . . . . ?
C11A O1A C10A C9A -89(3) . . . . ?
C12A C2A C3A C4A 7(2) . . . . ?
C12A C2A C3A C8A -177.0(10) . . . . ?
C13A N1A C14A C18A 6.1(16) . . . . ?
C13A N1A C14A C15A -175.6(10) . . . . ?
C18A C14A C15A C16A -178.8(11) . . . . ?
C14A N1A C13A C12A 91.2(12) . . . . ?
C14A C15A C16A N2A -2.7(19) . . . . ?
C14A C15A C16A C17A 174.6(11) . . . . ?
C16A N2A C19A C24A -84.3(10) . . . . ?
C16A N2A C19A C20A 96.4(9) . . . . ?
C19A N2A C16A C15A 175.8(9) . . . . ?
C19A N2A C16A C17A -1.4(14) . . . . ?
C19A C24A C23A C22A 0.0 . . . . ?
C19A C24A C25A C26A 135.4(9) . . . . ?
C19A C24A C25A C27A -101.1(10) . . . . ?
C19A C20A C28A C29A -104.5(13) . . . . ?
C19A C20A C28A C30A 133.4(13) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C24A C19A C20A C28A -177.4(10) . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C24A C25A C26A -44.0(12) . . . . ?
C23A C24A C25A C27A 79.4(11) . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C22A C21A C20A C28A 177.5(10) . . . . ?
C21A C20A C28A C29A 78.0(14) . . . . ?
C21A C20A C28A C30A -44.0(17) . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C19A C24A C25A -179.4(9) . . . . ?
C25A C24A C23A C22A 179.5(9) . . . . ?
C34A Si1A C33A Lu1A -54.8(15) . . . . ?
C32A Si1A C33A Lu1A 66.2(14) . . . . ?
C31A Si1A C33A Lu1A -177.0(13) . . . . ?
C1 N3 C9 C10 12.1(17) . . . . ?
C1 N3 C8 C3 -2.3(9) . . . . ?
C1 N3 C8 C7 174.3(6) . . . . ?
C1 C2 C12 C13 -5.3(15) . . . . ?
C1 C2 C3 C4 -173.7(7) . . . . ?
C1 C2 C3 C8 3.9(9) . . . . ?
C2 C12 C13 N1 65.7(12) . . . . ?
C2 C3 C8 N3 -0.9(7) . . . . ?
C2 C3 C8 C7 -178.0(7) . . . . ?
C9 N3 C1 Lu1 26.3(15) . . . . ?
C9 N3 C1 C2 -173.3(11) . . . . ?
C9 N3 C8 C3 175.8(9) . . . . ?
C9 N3 C8 C7 -7.6(14) . . . . ?
C11 O1 C10 C9 -120.5(13) . . . . ?
C12 C2 C3 C4 1.6(14) . . . . ?
C12 C2 C3 C8 179.3(8) . . . . ?
C13 N1 C14 C17 8.4(13) . . . . ?
C13 N1 C14 C15 -174.3(9) . . . . ?
C17 C14 C15 C16 -179.3(9) . . . . ?
C14 N1 C13 C12 88.7(11) . . . . ?
C14 C15 C16 N2 -1.5(16) . . . . ?
C14 C15 C16 C18 176.4(10) . . . . ?
C16 N2 C19 C20 -91.6(9) . . . . ?
C16 N2 C19 C24 90.6(9) . . . . ?
C19 N2 C16 C15 178.3(8) . . . . ?
C19 N2 C16 C18 0.5(13) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C28 C29 -129.1(17) . . . . ?
C19 C20 C28 C30 103(2) . . . . ?
C19 C20 C28 C60A -108.3(19) . . . . ?
C19 C20 C28 C61A 131(2) . . . . ?
C19 C24 C25 C26 116.6(11) . . . . ?
C19 C24 C25 C27 -116.3(10) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 C24 C25 177.5(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C28 C29 51.1(19) . . . . ?
C21 C20 C28 C30 -77(2) . . . . ?
C21 C20 C28 C60A 72(2) . . . . ?
C21 C20 C28 C61A -49(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C23 C24 C25 -177.7(8) . . . . ?
C23 C24 C25 C26 -65.8(12) . . . . ?
C23 C24 C25 C27 61.3(12) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C19 C20 C28 -179.8(8) . . . . ?
C28 C20 C21 C22 179.8(8) . . . . ?
C31 Si1 C33 Lu1 103.0(9) . . . . ?
C32 Si1 C33 Lu1 -15.1(12) . . . . ?
C34 Si1 C33 Lu1 -135.6(8) . . . . ?
C36 Si1A C33A Lu1A -19.5(14) . . . . ?
C38 Si1A C33A Lu1A -136.3(11) . . . . ?
C37 Si1A C33A Lu1A 103.7(12) . . . . ?
C35 O1A C10A C9A -116(4) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C4 C3 C2 177.4(9) . . . . ?
C5 C4 C3 C8 0.0 . . . . ?
C4 C3 C8 N3 177.1(7) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C3 C2 C12 C13 -179.7(9) . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C8 N3 C1 Lu1 -155.7(7) . . . . ?
C8 N3 C1 C2 4.8(11) . . . . ?
C8 N3 C9 C10 -165.7(10) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
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 0.000 0.125 0.250 12.2 0.0 ?
2 0.000 0.319 0.750 367.5 5.9 ?
3 0.000 0.681 0.250 367.5 6.3 ?
4 0.000 0.875 0.750 12.2 0.0 ?
5 0.500 0.181 0.250 367.5 6.3 ?
6 0.500 0.819 0.750 367.5 5.9 ?
7 0.500 0.375 0.750 12.2 0.0 ?
8 0.500 0.625 0.250 12.2 0.0 ?
