# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_bwn17057
_database_code_depnum_ccdc_archive 'CCDC 1588843'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C26 H49 O3 Sc Si2'
_chemical_formula_sum            'C26 H49 O3 Sc Si2'
_chemical_formula_weight         510.79
_chemical_absolute_configuration ad
_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'
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'
Sc Sc 0.2519 0.3716 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.2245(16)
_cell_length_b                   17.776(4)
_cell_length_c                   10.845(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.79(3)
_cell_angle_gamma                90
_cell_volume                     1491.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      1.1455
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11920
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.632
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.870
_reflns_number_gt                6209
_reflns_number_total             6408
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2507 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_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     337
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.054
_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)+(0.0540P)²+0.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1171
_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. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C16A \\sim C15A \\sim C17A \\sim C18A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C18A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C17A)=
 Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=FVAR(1)
 Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C23(H23A,H23B), C16A(H16C,H16D), C15A(H15C,H15D), C17A(H17C,H17D),
 C18A(H18C,H18D)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sc1 Sc 0.76678(8) 0.06787(3) 0.93443(6) 0.02131(15) Uani 1 1 d . . . . .
Si1 Si 0.89157(14) -0.03333(6) 0.68608(10) 0.0277(2) Uani 1 1 d . . . . .
Si2 Si 1.16593(15) 0.08000(7) 1.21985(10) 0.0370(3) Uani 1 1 d . . . . .
O1 O 0.5750(3) 0.24304(18) 0.4943(3) 0.0338(6) Uani 1 1 d . . . . .
O2 O 0.8115(4) 0.31105(17) 0.6206(3) 0.0342(6) Uani 1 1 d . . . . .
O3 O 0.6576(4) -0.02506(15) 1.0111(3) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.6321(6) 0.3600(3) 0.4092(5) 0.0485(12) Uani 1 1 d . . . . .
H1A H 0.5580 0.3449 0.3211 0.073 Uiso 1 1 calc GR . . . .
H1B H 0.7236 0.3933 0.4025 0.073 Uiso 1 1 calc GR . . . .
H1C H 0.5626 0.3865 0.4531 0.073 Uiso 1 1 calc GR . . . .
C2 C 0.7123(5) 0.2908(3) 0.4875(4) 0.0333(9) Uani 1 1 d . . . . .
C3 C 0.8298(6) 0.2483(3) 0.4311(5) 0.0439(11) Uani 1 1 d . . . . .
H3A H 0.8666 0.2012 0.4795 0.066 Uiso 1 1 calc GR . . . .
H3B H 0.9315 0.2791 0.4385 0.066 Uiso 1 1 calc GR . . . .
H3C H 0.7676 0.2370 0.3386 0.066 Uiso 1 1 calc GR . . . .
C4 C 0.6314(4) 0.2131(2) 0.6244(3) 0.0237(7) Uani 1 1 d . . . . .
H4 H 0.7171 0.1720 0.6313 0.028 Uiso 1 1 calc R . . . .
C5 C 0.7237(5) 0.2807(2) 0.7024(3) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.6360 0.3179 0.7095 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8411(5) 0.2589(2) 0.8392(3) 0.0249(7) Uani 1 1 d . . . . .
H6 H 0.8723 0.3058 0.8932 0.030 Uiso 1 1 calc R . . . .
C7 C 1.0078(5) 0.2211(3) 0.8405(4) 0.0317(8) Uani 1 1 d . . . . .
H7A H 0.9805 0.1737 0.7918 0.048 Uiso 1 1 calc GR . . . .
H7B H 1.0807 0.2109 0.9312 0.048 Uiso 1 1 calc GR . . . .
H7C H 1.0696 0.2544 0.7994 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.4877(4) 0.1836(2) 0.6692(3) 0.0244(7) Uani 1 1 d . . . . .
H8 H 0.4556 0.1320 0.6321 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3247(5) 0.2324(2) 0.6280(4) 0.0332(9) Uani 1 1 d . . . . .
H9A H 0.3523 0.2821 0.6687 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.2361 0.2085 0.6565 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.2814 0.2378 0.5324 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.5692(4) 0.17696(19) 0.8170(3) 0.0215(7) Uani 1 1 d . . . . .
C11 C 0.4971(5) 0.1419(2) 0.9038(4) 0.0247(7) Uani 1 1 d . . . . .
H11 H 0.3914 0.1148 0.8794 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6105(5) 0.1543(2) 1.0337(4) 0.0269(8) Uani 1 1 d . . . . .
H12 H 0.5932 0.1371 1.1113 0.032 Uiso 1 1 calc R . . . .
C13 C 0.7529(5) 0.1965(2) 1.0283(3) 0.0250(7) Uani 1 1 d . . . . .
H13 H 0.8482 0.2126 1.1012 0.030 Uiso 1 1 calc R . . . .
C14 C 0.7288(4) 0.2106(2) 0.8942(3) 0.0221(7) Uani 1 1 d . . . . .
C15 C 0.477(2) -0.0366(9) 0.9914(13) 0.054(3) Uani 0.745(11) 1 d . U P A 1
H15A H 0.4078 -0.0359 0.8968 0.065 Uiso 0.745(11) 1 calc R . P A 1
H15B H 0.4331 0.0032 1.0359 0.065 Uiso 0.745(11) 1 calc R . P A 1
C16 C 0.4662(12) -0.1127(5) 1.0501(12) 0.062(2) Uani 0.745(11) 1 d . U P A 1
H16A H 0.4870 -0.1089 1.1453 0.074 Uiso 0.745(11) 1 calc R . P A 1
H16B H 0.3526 -0.1367 1.0064 0.074 Uiso 0.745(11) 1 calc R . P A 1
C17 C 0.6082(9) -0.1548(4) 1.0236(7) 0.0454(16) Uani 0.745(11) 1 d . U P A 1
H17A H 0.6564 -0.1940 1.0910 0.054 Uiso 0.745(11) 1 calc R . P A 1
H17B H 0.5655 -0.1791 0.9363 0.054 Uiso 0.745(11) 1 calc R . P A 1
C18 C 0.732(3) -0.1007(11) 1.028(3) 0.043(3) Uani 0.41(4) 1 d . U P A 1
H18A H 0.7815 -0.1108 0.9583 0.051 Uiso 0.41(4) 1 calc R . P A 1
H18B H 0.8270 -0.1038 1.1137 0.051 Uiso 0.41(4) 1 calc R . P A 1
C19 C 0.7280(5) 0.0151(2) 0.7390(4) 0.0280(7) Uani 1 1 d . . . . .
H19A H 0.6333 -0.0218 0.7257 0.034 Uiso 1 1 calc R . . . .
H19B H 0.6808 0.0555 0.6738 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8023(6) -0.0700(3) 0.5129(4) 0.0434(11) Uani 1 1 d . . . . .
H20A H 0.7126 -0.1075 0.5068 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.8955 -0.0932 0.4890 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.7523 -0.0283 0.4530 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.9878(7) -0.1154(3) 0.7952(5) 0.0487(12) Uani 1 1 d . . . . .
H21A H 1.0421 -0.0978 0.8855 0.073 Uiso 1 1 calc GR . . . .
H21B H 1.0749 -0.1397 0.7654 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.8966 -0.1517 0.7917 0.073 Uiso 1 1 calc GR . . . .
C22 C 1.0719(5) 0.0326(3) 0.6907(4) 0.0362(9) Uani 1 1 d . . . . .
H22A H 1.0248 0.0760 0.6343 0.054 Uiso 1 1 calc GR . . . .
H22B H 1.1553 0.0063 0.6594 0.054 Uiso 1 1 calc GR . . . .
H22C H 1.1297 0.0497 0.7809 0.054 Uiso 1 1 calc GR . . . .
C23 C 1.0434(5) 0.0492(2) 1.0508(4) 0.0297(8) Uani 1 1 d . . . . .
H23A H 1.0594 -0.0060 1.0514 0.036 Uiso 1 1 calc R . . . .
H23B H 1.1081 0.0698 0.9962 0.036 Uiso 1 1 calc R . . . .
C24 C 1.0300(8) 0.0731(5) 1.3269(5) 0.0713(17) Uani 1 1 d . . . . .
H24A H 0.9247 0.1030 1.2889 0.107 Uiso 1 1 calc GR . . . .
H24B H 1.0951 0.0924 1.4144 0.107 Uiso 1 1 calc GR . . . .
H24C H 0.9990 0.0204 1.3335 0.107 Uiso 1 1 calc GR . . . .
C25 C 1.3652(9) 0.0219(4) 1.3011(6) 0.074(2) Uani 1 1 d . . . . .
H25A H 1.3323 -0.0309 1.3034 0.111 Uiso 1 1 calc GR . . . .
H25B H 1.4223 0.0400 1.3908 0.111 Uiso 1 1 calc GR . . . .
H25C H 1.4445 0.0265 1.2515 0.111 Uiso 1 1 calc GR . . . .
C26 C 1.2428(7) 0.1791(3) 1.2184(5) 0.0541(13) Uani 1 1 d . . . . .
H26A H 1.3135 0.1823 1.1618 0.081 Uiso 1 1 calc GR . . . .
H26B H 1.3120 0.1942 1.3077 0.081 Uiso 1 1 calc GR . . . .
H26C H 1.1429 0.2127 1.1849 0.081 Uiso 1 1 calc GR . . . .
C16A C 0.452(3) -0.1250(14) 0.985(3) 0.047(3) Uani 0.255(11) 1 d . U P A 2
H16C H 0.4580 -0.1587 0.9143 0.057 Uiso 0.255(11) 1 calc R . P A 2
H16D H 0.3433 -0.1338 1.0029 0.057 Uiso 0.255(11) 1 calc R . P A 2
C15A C 0.475(7) -0.044(3) 0.956(4) 0.049(5) Uani 0.255(11) 1 d . U P A 2
H15C H 0.4325 -0.0354 0.8603 0.059 Uiso 0.255(11) 1 calc R . P A 2
H15D H 0.4074 -0.0114 0.9954 0.059 Uiso 0.255(11) 1 calc R . P A 2
C17A C 0.619(3) -0.1330(13) 1.115(3) 0.056(3) Uani 0.255(11) 1 d . U P A 2
H17C H 0.5988 -0.1099 1.1917 0.067 Uiso 0.255(11) 1 calc R . P A 2
H17D H 0.6519 -0.1864 1.1345 0.067 Uiso 0.255(11) 1 calc R . P A 2
C18A C 0.7518(17) -0.0912(9) 1.078(2) 0.049(3) Uani 0.59(4) 1 d . U P A 2
H18C H 0.8501 -0.0767 1.1571 0.059 Uiso 0.59(4) 1 calc R . P A 2
H18D H 0.7955 -0.1214 1.0197 0.059 Uiso 0.59(4) 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
Sc1 O3 2.176(3) . ?
Sc1 C10 2.573(3) . ?
Sc1 C11 2.502(4) . ?
Sc1 C12 2.472(4) . ?
Sc1 C13 2.520(4) . ?
Sc1 C14 2.575(4) . ?
Sc1 C19 2.240(4) . ?
Sc1 C23 2.221(4) . ?
Si1 C19 1.844(4) . ?
Si1 C20 1.886(4) . ?
Si1 C21 1.876(5) . ?
Si1 C22 1.877(4) . ?
Si2 C23 1.851(4) . ?
Si2 C24 1.868(5) . ?
Si2 C25 1.884(6) . ?
Si2 C26 1.873(6) . ?
O1 C2 1.433(5) . ?
O1 C4 1.431(4) . ?
O2 C2 1.442(5) . ?
O2 C5 1.425(4) . ?
O3 C15 1.443(16) . ?
O3 C18 1.464(18) . ?
O3 C15A 1.46(5) . ?
O3 C18A 1.460(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.514(6) . ?
C2 C3 1.510(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.518(5) . ?
C4 C8 1.515(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.521(5) . ?
C6 H6 1.0000 . ?
C6 C7 1.524(5) . ?
C6 C14 1.523(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.531(5) . ?
C8 C10 1.518(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.416(5) . ?
C10 C14 1.427(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.419(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.495(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.39(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C15A 1.50(5) . ?
C16A C17A 1.60(4) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.48(3) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?

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
O3 Sc1 C10 119.23(11) . . ?
O3 Sc1 C11 89.31(11) . . ?
O3 Sc1 C12 87.87(12) . . ?
O3 Sc1 C13 116.96(12) . . ?
O3 Sc1 C14 140.41(11) . . ?
O3 Sc1 C19 95.66(13) . . ?
O3 Sc1 C23 98.36(13) . . ?
C10 Sc1 C14 32.18(11) . . ?
C11 Sc1 C10 32.36(11) . . ?
C11 Sc1 C13 54.36(12) . . ?
C11 Sc1 C14 53.72(11) . . ?
C12 Sc1 C10 54.03(12) . . ?
C12 Sc1 C11 33.13(12) . . ?
C12 Sc1 C13 32.75(12) . . ?
C12 Sc1 C14 53.85(12) . . ?
C13 Sc1 C10 53.76(11) . . ?
C13 Sc1 C14 32.37(11) . . ?
C19 Sc1 C10 89.08(13) . . ?
C19 Sc1 C11 105.02(13) . . ?
C19 Sc1 C12 138.09(14) . . ?
C19 Sc1 C13 138.65(13) . . ?
C19 Sc1 C14 106.40(13) . . ?
C23 Sc1 C10 138.36(13) . . ?
C23 Sc1 C11 147.69(13) . . ?
C23 Sc1 C12 115.41(14) . . ?
C23 Sc1 C13 94.82(13) . . ?
C23 Sc1 C14 106.60(13) . . ?
C23 Sc1 C19 105.37(14) . . ?
C19 Si1 C20 113.06(19) . . ?
C19 Si1 C21 111.3(2) . . ?
C19 Si1 C22 110.70(19) . . ?
C21 Si1 C20 107.3(2) . . ?
C21 Si1 C22 107.9(2) . . ?
C22 Si1 C20 106.3(2) . . ?
C23 Si2 C24 110.9(2) . . ?
C23 Si2 C25 113.4(2) . . ?
C23 Si2 C26 110.0(2) . . ?
C24 Si2 C25 106.4(3) . . ?
C24 Si2 C26 109.9(3) . . ?
C26 Si2 C25 106.1(3) . . ?
C4 O1 C2 105.8(3) . . ?
C5 O2 C2 107.1(3) . . ?
C15 O3 Sc1 126.1(7) . . ?
C15 O3 C18 104.8(11) . . ?
C18 O3 Sc1 122.5(7) . . ?
C15A O3 Sc1 121.3(19) . . ?
C15A O3 C18A 109(2) . . ?
C18A O3 Sc1 125.8(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 O2 106.6(3) . . ?
O1 C2 C1 108.0(3) . . ?
O1 C2 C3 110.4(4) . . ?
O2 C2 C1 110.5(4) . . ?
O2 C2 C3 107.9(3) . . ?
C3 C2 C1 113.3(4) . . ?
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 . . ?
O1 C4 H4 109.3 . . ?
O1 C4 C5 100.8(3) . . ?
O1 C4 C8 114.7(3) . . ?
C5 C4 H4 109.3 . . ?
C8 C4 H4 109.3 . . ?
C8 C4 C5 113.1(3) . . ?
O2 C5 C4 102.5(3) . . ?
O2 C5 H5 109.2 . . ?
O2 C5 C6 114.6(3) . . ?
C4 C5 H5 109.2 . . ?
C4 C5 C6 112.0(3) . . ?
C6 C5 H5 109.2 . . ?
C5 C6 H6 108.1 . . ?
C5 C6 C7 113.1(3) . . ?
C5 C6 C14 104.9(3) . . ?
C7 C6 H6 108.1 . . ?
C14 C6 H6 108.1 . . ?
C14 C6 C7 114.3(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8 108.4 . . ?
C4 C8 C9 114.3(3) . . ?
C4 C8 C10 104.6(3) . . ?
C9 C8 H8 108.4 . . ?
C10 C8 H8 108.4 . . ?
C10 C8 C9 112.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 Sc1 124.0(2) . . ?
C11 C10 Sc1 71.1(2) . . ?
C11 C10 C8 127.0(3) . . ?
C11 C10 C14 107.7(3) . . ?
C14 C10 Sc1 74.0(2) . . ?
C14 C10 C8 125.2(3) . . ?
Sc1 C11 H11 117.2 . . ?
C10 C11 Sc1 76.6(2) . . ?
C10 C11 H11 126.0 . . ?
C10 C11 C12 108.0(3) . . ?
C12 C11 Sc1 72.3(2) . . ?
C12 C11 H11 126.0 . . ?
Sc1 C12 H12 116.2 . . ?
C11 C12 Sc1 74.6(2) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 Sc1 75.5(2) . . ?
C13 C12 C11 108.5(3) . . ?
C13 C12 H12 125.7 . . ?
Sc1 C13 H13 118.2 . . ?
C12 C13 Sc1 71.7(2) . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.9(3) . . ?
C14 C13 Sc1 76.0(2) . . ?
C14 C13 H13 126.1 . . ?
C6 C14 Sc1 124.5(2) . . ?
C10 C14 Sc1 73.8(2) . . ?
C10 C14 C6 124.5(3) . . ?
C13 C14 Sc1 71.7(2) . . ?
C13 C14 C6 127.4(3) . . ?
C13 C14 C10 107.9(3) . . ?
O3 C15 H15A 110.6 . . ?
O3 C15 H15B 110.6 . . ?
O3 C15 C16 105.5(10) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C15 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 C15 102.0(8) . . ?
C17 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 C16 104.9(9) . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
O3 C18 H18A 109.4 . . ?
O3 C18 H18B 109.4 . . ?
C17 C18 O3 111.2(13) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
Sc1 C19 H19A 105.5 . . ?
Sc1 C19 H19B 105.5 . . ?
Si1 C19 Sc1 127.20(19) . . ?
Si1 C19 H19A 105.5 . . ?
Si1 C19 H19B 105.5 . . ?
H19A C19 H19B 106.1 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Sc1 C23 H23A 105.1 . . ?
Sc1 C23 H23B 105.1 . . ?
Si2 C23 Sc1 128.9(2) . . ?
Si2 C23 H23A 105.1 . . ?
Si2 C23 H23B 105.1 . . ?
H23A C23 H23B 105.9 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H16C C16A H16D 109.8 . . ?
C15A C16A H16C 112.1 . . ?
C15A C16A H16D 112.1 . . ?
C15A C16A C17A 98(2) . . ?
C17A C16A H16C 112.1 . . ?
C17A C16A H16D 112.1 . . ?
O3 C15A C16A 109(3) . . ?
O3 C15A H15C 110.0 . . ?
O3 C15A H15D 110.0 . . ?
C16A C15A H15C 110.0 . . ?
C16A C15A H15D 110.0 . . ?
H15C C15A H15D 108.4 . . ?
C16A C17A H17C 111.4 . . ?
C16A C17A H17D 111.4 . . ?
H17C C17A H17D 109.2 . . ?
C18A C17A C16A 102.1(18) . . ?
C18A C17A H17C 111.4 . . ?
C18A C17A H17D 111.4 . . ?
O3 C18A C17A 102.9(12) . . ?
O3 C18A H18C 111.2 . . ?
O3 C18A H18D 111.2 . . ?
C17A C18A H18C 111.2 . . ?
C17A C18A H18D 111.2 . . ?
H18C C18A H18D 109.1 . . ?

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
Sc1 O3 C15 C16 173.6(6) . . . . ?
Sc1 O3 C18 C17 -154.5(11) . . . . ?
Sc1 O3 C15A C16A 156.2(17) . . . . ?
Sc1 O3 C18A C17A 177.0(12) . . . . ?
Sc1 C10 C11 C12 66.0(3) . . . . ?
Sc1 C10 C14 C6 121.1(3) . . . . ?
Sc1 C10 C14 C13 -64.0(2) . . . . ?
Sc1 C11 C12 C13 68.5(3) . . . . ?
Sc1 C12 C13 C14 68.0(3) . . . . ?
Sc1 C13 C14 C6 -119.9(4) . . . . ?
Sc1 C13 C14 C10 65.4(2) . . . . ?
O1 C4 C5 O2 -40.2(3) . . . . ?
O1 C4 C5 C6 -163.5(3) . . . . ?
O1 C4 C8 C9 -40.5(4) . . . . ?
O1 C4 C8 C10 -163.9(3) . . . . ?
O2 C5 C6 C7 -40.6(4) . . . . ?
O2 C5 C6 C14 -165.8(3) . . . . ?
O3 C15 C16 C17 -33.2(11) . . . . ?
C2 O1 C4 C5 37.9(4) . . . . ?
C2 O1 C4 C8 159.8(3) . . . . ?
C2 O2 C5 C4 27.8(4) . . . . ?
C2 O2 C5 C6 149.2(3) . . . . ?
C4 O1 C2 O2 -21.8(4) . . . . ?
C4 O1 C2 C1 -140.5(4) . . . . ?
C4 O1 C2 C3 95.1(4) . . . . ?
C4 C5 C6 C7 75.5(4) . . . . ?
C4 C5 C6 C14 -49.6(4) . . . . ?
C4 C8 C10 Sc1 -79.1(3) . . . . ?
C4 C8 C10 C11 -170.1(3) . . . . ?
C4 C8 C10 C14 14.9(5) . . . . ?
C5 O2 C2 O1 -4.9(4) . . . . ?
C5 O2 C2 C1 112.1(4) . . . . ?
C5 O2 C2 C3 -123.5(4) . . . . ?
C5 C4 C8 C9 74.5(4) . . . . ?
C5 C4 C8 C10 -48.9(4) . . . . ?
C5 C6 C14 Sc1 109.9(3) . . . . ?
C5 C6 C14 C10 16.3(5) . . . . ?
C5 C6 C14 C13 -157.5(4) . . . . ?
C7 C6 C14 Sc1 -14.6(4) . . . . ?
C7 C6 C14 C10 -108.1(4) . . . . ?
C7 C6 C14 C13 78.0(5) . . . . ?
C8 C4 C5 O2 -163.2(3) . . . . ?
C8 C4 C5 C6 73.5(4) . . . . ?
C8 C10 C11 Sc1 118.9(3) . . . . ?
C8 C10 C11 C12 -175.2(3) . . . . ?
C8 C10 C14 Sc1 -120.7(3) . . . . ?
C8 C10 C14 C6 0.4(5) . . . . ?
C8 C10 C14 C13 175.3(3) . . . . ?
C9 C8 C10 Sc1 156.4(3) . . . . ?
C9 C8 C10 C11 65.3(5) . . . . ?
C9 C8 C10 C14 -109.7(4) . . . . ?
C10 C11 C12 Sc1 -68.9(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C10 C14 Sc1 63.6(2) . . . . ?
C11 C10 C14 C6 -175.3(3) . . . . ?
C11 C10 C14 C13 -0.5(4) . . . . ?
C11 C12 C13 Sc1 -67.9(3) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 Sc1 -65.2(3) . . . . ?
C12 C13 C14 C6 174.9(3) . . . . ?
C12 C13 C14 C10 0.3(4) . . . . ?
C14 C10 C11 Sc1 -65.5(2) . . . . ?
C14 C10 C11 C12 0.5(4) . . . . ?
C15 O3 C18 C17 -2(2) . . . . ?
C15 C16 C17 C18 31.7(16) . . . . ?
C16 C17 C18 O3 -19(2) . . . . ?
C18 O3 C15 C16 22.0(15) . . . . ?
C20 Si1 C19 Sc1 179.7(2) . . . . ?
C21 Si1 C19 Sc1 58.8(3) . . . . ?
C22 Si1 C19 Sc1 -61.2(3) . . . . ?
C24 Si2 C23 Sc1 37.8(4) . . . . ?
C25 Si2 C23 Sc1 157.4(3) . . . . ?
C26 Si2 C23 Sc1 -84.0(3) . . . . ?
C16A C17A C18A O3 42(2) . . . . ?
C15A O3 C18A C17A -26(3) . . . . ?
C15A C16A C17A C18A -42(3) . . . . ?
C17A C16A C15A O3 26(3) . . . . ?
C18A O3 C15A C16A -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_bwn17072_pl
_database_code_depnum_ccdc_archive 'CCDC 1588845'
_audit_update_record             
;
2017-12-04 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_audit_creation_date             2016-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        3
_chemical_formula_moiety         'C26 H49 Lu O3 Si2'
_chemical_formula_sum            'C26 H49 Lu O3 Si2'
_chemical_formula_weight         640.80
_chemical_absolute_configuration ad
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.2286(16)
_cell_length_b                   17.857(4)
_cell_length_c                   10.889(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.76(3)
_cell_angle_gamma                90
_cell_volume                     1505.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5486
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2915
_shelx_estimated_absorpt_T_max   0.498
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11051
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.630
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                6287
_reflns_number_total             6491
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Flack x determined using 2679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.055
_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)+(0.0382P)²+1.8171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0939
_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
 C24-C23 = C24A-C23A = C25-C24 = C25A-C24A = C26-C25 = C26A-C25A
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26A \\sim C26 \\sim C25A \\sim C25 \\sim C24A \\sim C24 \\sim C23 \\sim C23A
\\sim O3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C23A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C24A)
\\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C25A(H25C,H25D), C26A(H26C,H26D), C23A(H23C,H23D),
 C24A(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.22223(3) 0.74833(3) 0.06279(2) 0.02042(10) Uani 1 1 d . . . . .
Si1 Si 0.1009(3) 0.64689(14) 0.3189(2) 0.0272(5) Uani 1 1 d . . . . .
Si2 Si -0.1839(4) 0.76338(18) -0.2240(2) 0.0392(9) Uani 1 1 d . . . . .
O1 O 0.1904(9) 0.9913(4) 0.3820(6) 0.0347(15) Uani 1 1 d . . . . .
O2 O 0.4263(8) 0.9229(4) 0.5049(6) 0.0333(15) Uani 1 1 d . . . . .
O3 O 0.3381(10) 0.6530(4) -0.0167(8) 0.0335(17) Uani 1 1 d . U . . .
C1 C 0.1731(14) 0.9263(7) 0.5705(10) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.1525 0.8761 0.5321 0.060 Uiso 1 1 calc GR . . . .
H1B H 0.0629 0.9528 0.5508 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.2287 0.9223 0.6653 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.2899(12) 0.9695(6) 0.5135(9) 0.0297(19) Uani 1 1 d . . . . .
C3 C 0.3697(15) 1.0376(7) 0.5908(11) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.2784 1.0710 0.5971 0.072 Uiso 1 1 calc GR . . . .
H3B H 0.4397 1.0638 0.5473 0.072 Uiso 1 1 calc GR . . . .
H3C H 0.4431 1.0225 0.6786 0.072 Uiso 1 1 calc GR . . . .
C4 C -0.0055(11) 0.9023(6) 0.1583(9) 0.031(2) Uani 1 1 d . . . . .
H4A H -0.0635 0.9321 0.2068 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.0220 0.8526 0.1983 0.046 Uiso 1 1 calc GR . . . .
H4C H -0.0819 0.8969 0.0676 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.1604(11) 0.9414(5) 0.1618(8) 0.0224(17) Uani 1 1 d . . . . .
H5 H 0.1286 0.9887 0.1101 0.027 Uiso 1 1 calc R . . . .
C6 C 0.2777(11) 0.9615(5) 0.2992(8) 0.0220(16) Uani 1 1 d . . . . .
H6 H 0.3661 0.9985 0.2933 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3690(11) 0.8934(5) 0.3747(8) 0.0244(17) Uani 1 1 d . . . . .
H7 H 0.2829 0.8527 0.3675 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5130(11) 0.8642(5) 0.3286(8) 0.0228(17) Uani 1 1 d . . . . .
H8 H 0.5445 0.8125 0.3637 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6769(12) 0.9132(6) 0.3719(9) 0.031(2) Uani 1 1 d . . . . .
H9A H 0.7178 0.9188 0.4671 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.6501 0.9627 0.3311 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.7669 0.8894 0.3452 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.4335(10) 0.8598(4) 0.1814(8) 0.0210(16) Uani 1 1 d . . . . .
C11 C 0.5040(12) 0.8255(5) 0.0930(9) 0.0269(18) Uani 1 1 d . . . . .
H11 H 0.6089 0.7981 0.1160 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3906(14) 0.8395(6) -0.0355(10) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.4069 0.8232 -0.1136 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2496(12) 0.8814(6) -0.0278(9) 0.0264(19) Uani 1 1 d . . . . .
H13 H 0.1541 0.8980 -0.0997 0.032 Uiso 1 1 calc R . . . .
C14 C 0.2744(11) 0.8946(5) 0.1048(8) 0.0210(16) Uani 1 1 d . . . . .
C15 C 0.2661(11) 0.6947(5) 0.2669(8) 0.0291(18) Uani 1 1 d . . . . .
H15A H 0.3607 0.6580 0.2802 0.035 Uiso 1 1 calc R . . . .
H15B H 0.3132 0.7352 0.3313 0.035 Uiso 1 1 calc R . . . .
C16 C 0.1843(14) 0.6103(7) 0.4905(11) 0.042(3) Uani 1 1 d . . . . .
H16A H 0.2490 0.6499 0.5491 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.2605 0.5675 0.4949 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.0870 0.5945 0.5170 0.063 Uiso 1 1 calc GR . . . .
C17 C -0.0774(13) 0.7126(5) 0.3116(10) 0.036(2) Uani 1 1 d . . . . .
H17A H -0.1326 0.7298 0.2216 0.054 Uiso 1 1 calc GR . . . .
H17B H -0.0308 0.7557 0.3682 0.054 Uiso 1 1 calc GR . . . .
H17C H -0.1629 0.6869 0.3410 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.0038(17) 0.5660(6) 0.2082(12) 0.047(3) Uani 1 1 d . . . . .
H18A H 0.0961 0.5330 0.2024 0.070 Uiso 1 1 calc GR . . . .
H18B H -0.0624 0.5848 0.1211 0.070 Uiso 1 1 calc GR . . . .
H18C H -0.0729 0.5379 0.2434 0.070 Uiso 1 1 calc GR . . . .
C19 C -0.0679(11) 0.7292(4) -0.0575(8) 0.026(2) Uani 1 1 d . . . . .
H19A H -0.0845 0.6742 -0.0612 0.032 Uiso 1 1 calc R . . . .
H19B H -0.1329 0.7487 -0.0028 0.032 Uiso 1 1 calc R . . . .
C20 C -0.2481(14) 0.8626(7) -0.2174(11) 0.049(3) Uani 1 1 d . . . . .
H20A H -0.1444 0.8938 -0.1843 0.073 Uiso 1 1 calc GR . . . .
H20B H -0.3161 0.8670 -0.1592 0.073 Uiso 1 1 calc GR . . . .
H20C H -0.3176 0.8794 -0.3051 0.073 Uiso 1 1 calc GR . . . .
C21 C -0.3934(17) 0.7135(8) -0.3135(13) 0.075(5) Uani 1 1 d . . . . .
H21A H -0.4744 0.7203 -0.2659 0.113 Uiso 1 1 calc GR . . . .
H21B H -0.3709 0.6600 -0.3195 0.113 Uiso 1 1 calc GR . . . .
H21C H -0.4435 0.7344 -0.4015 0.113 Uiso 1 1 calc GR . . . .
C22 C -0.0412(18) 0.7563(14) -0.3267(11) 0.071(4) Uani 1 1 d . . . . .
H22A H -0.0315 0.7038 -0.3492 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.0737 0.7759 -0.2776 0.107 Uiso 1 1 calc GR . . . .
H22C H -0.0914 0.7856 -0.4068 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.242(4) 0.5864(16) -0.085(3) 0.044(4) Uani 0.48(3) 1 d D U P A 1
H23A H 0.1968 0.5937 -0.1807 0.052 Uiso 0.48(3) 1 calc R . P A 1
H23B H 0.1464 0.5730 -0.0535 0.052 Uiso 0.48(3) 1 calc R . P A 1
C24 C 0.385(3) 0.5284(16) -0.045(3) 0.046(4) Uani 0.48(3) 1 d D U P A 1
H24A H 0.4211 0.5160 0.0485 0.055 Uiso 0.48(3) 1 calc R . P A 1
H24B H 0.3535 0.4821 -0.0981 0.055 Uiso 0.48(3) 1 calc R . P A 1
C25 C 0.520(3) 0.5730(13) -0.078(3) 0.038(4) Uani 0.48(3) 1 d D U P A 1
H25A H 0.4916 0.5766 -0.1737 0.046 Uiso 0.48(3) 1 calc R . P A 1
H25B H 0.6351 0.5499 -0.0393 0.046 Uiso 0.48(3) 1 calc R . P A 1
C26 C 0.514(4) 0.6497(14) -0.019(3) 0.039(4) Uani 0.48(3) 1 d D U P A 1
H26A H 0.5998 0.6535 0.0703 0.047 Uiso 0.48(3) 1 calc R . P A 1
H26B H 0.5359 0.6901 -0.0737 0.047 Uiso 0.48(3) 1 calc R . P A 1
C25A C 0.548(3) 0.5612(12) -0.018(3) 0.044(4) Uani 0.52(3) 1 d D U P A 2
H25C H 0.5496 0.5623 -0.1088 0.052 Uiso 0.52(3) 1 calc R . P A 2
H25D H 0.6579 0.5393 0.0393 0.052 Uiso 0.52(3) 1 calc R . P A 2
C26A C 0.523(3) 0.6396(13) 0.027(3) 0.039(4) Uani 0.52(3) 1 d D U P A 2
H26C H 0.5721 0.6430 0.1233 0.046 Uiso 0.52(3) 1 calc R . P A 2
H26D H 0.5803 0.6770 -0.0111 0.046 Uiso 0.52(3) 1 calc R . P A 2
C23A C 0.268(4) 0.5799(16) -0.032(3) 0.047(4) Uani 0.52(3) 1 d D U P A 2
H23C H 0.1836 0.5752 -0.1218 0.056 Uiso 0.52(3) 1 calc R . P A 2
H23D H 0.2049 0.5729 0.0295 0.056 Uiso 0.52(3) 1 calc R . P A 2
C24A C 0.400(3) 0.5177(17) -0.011(3) 0.052(5) Uani 0.52(3) 1 d D U P A 2
H24C H 0.4247 0.4935 0.0751 0.062 Uiso 0.52(3) 1 calc R . P A 2
H24D H 0.3629 0.4793 -0.0807 0.062 Uiso 0.52(3) 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 O3 2.261(7) . ?
Lu1 C10 2.671(8) . ?
Lu1 C11 2.621(9) . ?
Lu1 C12 2.591(10) . ?
Lu1 C13 2.612(10) . ?
Lu1 C14 2.661(8) . ?
Lu1 C15 2.333(8) . ?
Lu1 C19 2.327(8) . ?
Si1 C15 1.850(9) . ?
Si1 C16 1.876(10) . ?
Si1 C17 1.859(10) . ?
Si1 C18 1.878(11) . ?
Si2 C19 1.844(9) . ?
Si2 C20 1.858(12) . ?
Si2 C21 1.892(12) . ?
Si2 C22 1.880(11) . ?
O1 C2 1.443(11) . ?
O1 C6 1.432(10) . ?
O2 C2 1.425(11) . ?
O2 C7 1.435(9) . ?
O3 C23 1.48(3) . ?
O3 C26 1.46(3) . ?
O3 C26A 1.45(3) . ?
O3 C23A 1.41(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.518(14) . ?
C2 C3 1.498(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.523(12) . ?
C5 H5 1.0000 . ?
C5 C6 1.524(11) . ?
C5 C14 1.535(11) . ?
C6 H6 1.0000 . ?
C6 C7 1.517(11) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(12) . ?
C8 H8 1.0000 . ?
C8 C9 1.542(12) . ?
C8 C10 1.514(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.420(11) . ?
C10 C14 1.435(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.417(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.407(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.52(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.50(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.52(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.52(2) . ?
C25A C24A 1.47(2) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.51(2) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?

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
O3 Lu1 C10 117.1(3) . . ?
O3 Lu1 C11 88.5(3) . . ?
O3 Lu1 C12 87.8(3) . . ?
O3 Lu1 C13 116.0(3) . . ?
O3 Lu1 C14 137.7(3) . . ?
O3 Lu1 C15 96.1(3) . . ?
O3 Lu1 C19 99.1(3) . . ?
C11 Lu1 C10 31.1(2) . . ?
C11 Lu1 C14 51.5(3) . . ?
C12 Lu1 C10 51.7(3) . . ?
C12 Lu1 C11 31.5(3) . . ?
C12 Lu1 C13 31.4(3) . . ?
C12 Lu1 C14 51.5(3) . . ?
C13 Lu1 C10 51.7(3) . . ?
C13 Lu1 C11 51.9(3) . . ?
C13 Lu1 C14 31.0(2) . . ?
C14 Lu1 C10 31.2(2) . . ?
C15 Lu1 C10 88.8(3) . . ?
C15 Lu1 C11 104.5(3) . . ?
C15 Lu1 C12 136.0(3) . . ?
C15 Lu1 C13 136.7(3) . . ?
C15 Lu1 C14 106.0(3) . . ?
C19 Lu1 C10 139.3(3) . . ?
C19 Lu1 C11 147.5(3) . . ?
C19 Lu1 C12 116.7(3) . . ?
C19 Lu1 C13 97.1(3) . . ?
C19 Lu1 C14 108.4(3) . . ?
C19 Lu1 C15 106.0(3) . . ?
C15 Si1 C16 114.0(4) . . ?
C15 Si1 C17 110.3(4) . . ?
C15 Si1 C18 110.8(5) . . ?
C16 Si1 C18 107.7(5) . . ?
C17 Si1 C16 106.3(5) . . ?
C17 Si1 C18 107.4(5) . . ?
C19 Si2 C20 109.7(4) . . ?
C19 Si2 C21 115.4(5) . . ?
C19 Si2 C22 110.0(6) . . ?
C20 Si2 C21 104.3(6) . . ?
C20 Si2 C22 109.3(9) . . ?
C22 Si2 C21 107.8(7) . . ?
C6 O1 C2 106.7(6) . . ?
C2 O2 C7 106.0(6) . . ?
C23 O3 Lu1 125.1(12) . . ?
C26 O3 Lu1 125.9(10) . . ?
C26 O3 C23 108.8(16) . . ?
C26A O3 Lu1 122.0(10) . . ?
C23A O3 Lu1 122.3(13) . . ?
C23A O3 C26A 102.9(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 108.5(8) . . ?
O1 C2 C3 109.4(9) . . ?
O2 C2 O1 106.7(7) . . ?
O2 C2 C1 110.6(9) . . ?
O2 C2 C3 107.8(8) . . ?
C3 C2 C1 113.6(9) . . ?
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 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C4 C5 H5 108.2 . . ?
C4 C5 C6 113.4(7) . . ?
C4 C5 C14 113.9(7) . . ?
C6 C5 H5 108.2 . . ?
C6 C5 C14 104.8(7) . . ?
C14 C5 H5 108.2 . . ?
O1 C6 C5 114.8(7) . . ?
O1 C6 H6 109.0 . . ?
O1 C6 C7 102.6(7) . . ?
C5 C6 H6 109.0 . . ?
C7 C6 C5 112.1(7) . . ?
C7 C6 H6 109.0 . . ?
O2 C7 C6 100.3(7) . . ?
O2 C7 H7 109.4 . . ?
O2 C7 C8 114.7(7) . . ?
C6 C7 H7 109.4 . . ?
C6 C7 C8 113.1(7) . . ?
C8 C7 H7 109.4 . . ?
C7 C8 H8 108.7 . . ?
C7 C8 C9 113.6(7) . . ?
C9 C8 H8 108.7 . . ?
C10 C8 C7 105.1(6) . . ?
C10 C8 H8 108.7 . . ?
C10 C8 C9 111.9(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 Lu1 121.9(5) . . ?
C11 C10 Lu1 72.5(5) . . ?
C11 C10 C8 127.7(8) . . ?
C11 C10 C14 107.1(7) . . ?
C14 C10 Lu1 74.0(5) . . ?
C14 C10 C8 125.1(7) . . ?
Lu1 C11 H11 116.6 . . ?
C10 C11 Lu1 76.4(5) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Lu1 73.1(6) . . ?
C12 C11 C10 108.1(8) . . ?
C12 C11 H11 126.0 . . ?
Lu1 C12 H12 115.8 . . ?
C11 C12 Lu1 75.4(6) . . ?
C11 C12 H12 125.8 . . ?
C13 C12 Lu1 75.1(6) . . ?
C13 C12 C11 108.4(8) . . ?
C13 C12 H12 125.8 . . ?
Lu1 C13 H13 116.3 . . ?
C12 C13 Lu1 73.5(6) . . ?
C12 C13 H13 125.9 . . ?
C12 C13 C14 108.3(8) . . ?
C14 C13 Lu1 76.4(5) . . ?
C14 C13 H13 125.9 . . ?
C5 C14 Lu1 121.3(5) . . ?
C10 C14 Lu1 74.7(5) . . ?
C10 C14 C5 124.3(7) . . ?
C13 C14 Lu1 72.6(5) . . ?
C13 C14 C5 127.5(8) . . ?
C13 C14 C10 108.1(7) . . ?
Lu1 C15 H15A 105.8 . . ?
Lu1 C15 H15B 105.8 . . ?
Si1 C15 Lu1 126.0(4) . . ?
Si1 C15 H15A 105.8 . . ?
Si1 C15 H15B 105.8 . . ?
H15A C15 H15B 106.2 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Lu1 C19 H19A 105.7 . . ?
Lu1 C19 H19B 105.7 . . ?
Si2 C19 Lu1 126.6(4) . . ?
Si2 C19 H19A 105.7 . . ?
Si2 C19 H19B 105.7 . . ?
H19A C19 H19B 106.1 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 111.7 . . ?
O3 C23 H23B 111.7 . . ?
O3 C23 C24 100(2) . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23A 111.7 . . ?
C24 C23 H23B 111.7 . . ?
C23 C24 H24A 112.2 . . ?
C23 C24 H24B 112.2 . . ?
H24A C24 H24B 109.8 . . ?
C25 C24 C23 98(2) . . ?
C25 C24 H24A 112.2 . . ?
C25 C24 H24B 112.2 . . ?
C24 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
C24 C25 C26 104(2) . . ?
H25A C25 H25B 108.9 . . ?
C26 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
O3 C26 C25 102.4(18) . . ?
O3 C26 H26A 111.3 . . ?
O3 C26 H26B 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
H25C C25A H25D 108.8 . . ?
C26A C25A H25C 110.7 . . ?
C26A C25A H25D 110.7 . . ?
C24A C25A H25C 110.7 . . ?
C24A C25A H25D 110.7 . . ?
C24A C25A C26A 105(2) . . ?
O3 C26A C25A 106.8(17) . . ?
O3 C26A H26C 110.4 . . ?
O3 C26A H26D 110.4 . . ?
C25A C26A H26C 110.4 . . ?
C25A C26A H26D 110.4 . . ?
H26C C26A H26D 108.6 . . ?
O3 C23A H23C 108.6 . . ?
O3 C23A H23D 108.6 . . ?
O3 C23A C24A 115(2) . . ?
H23C C23A H23D 107.6 . . ?
C24A C23A H23C 108.6 . . ?
C24A C23A H23D 108.6 . . ?
C25A C24A C23A 100(2) . . ?
C25A C24A H24C 111.8 . . ?
C25A C24A H24D 111.8 . . ?
C23A C24A H24C 111.8 . . ?
C23A C24A H24D 111.8 . . ?
H24C C24A H24D 109.6 . . ?

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 O3 C23 C24 -149.1(14) . . . . ?
Lu1 O3 C26 C25 178.2(13) . . . . ?
Lu1 O3 C26A C25A 165.2(13) . . . . ?
Lu1 O3 C23A C24A -146.8(17) . . . . ?
Lu1 C10 C11 C12 66.8(7) . . . . ?
Lu1 C10 C14 C5 117.7(8) . . . . ?
Lu1 C10 C14 C13 -65.4(6) . . . . ?
Lu1 C11 C12 C13 68.5(7) . . . . ?
Lu1 C12 C13 C14 69.2(7) . . . . ?
Lu1 C13 C14 C5 -116.4(8) . . . . ?
Lu1 C13 C14 C10 66.9(6) . . . . ?
O1 C6 C7 O2 -40.5(8) . . . . ?
O1 C6 C7 C8 -163.1(7) . . . . ?
O2 C7 C8 C9 -39.7(10) . . . . ?
O2 C7 C8 C10 -162.4(7) . . . . ?
O3 C23 C24 C25 -49(3) . . . . ?
O3 C23A C24A C25A -16(3) . . . . ?
C2 O1 C6 C5 149.5(7) . . . . ?
C2 O1 C6 C7 27.6(9) . . . . ?
C2 O2 C7 C6 38.7(9) . . . . ?
C2 O2 C7 C8 160.2(8) . . . . ?
C4 C5 C6 O1 -42.2(10) . . . . ?
C4 C5 C6 C7 74.4(9) . . . . ?
C4 C5 C14 Lu1 -14.7(9) . . . . ?
C4 C5 C14 C10 -107.1(9) . . . . ?
C4 C5 C14 C13 76.7(11) . . . . ?
C5 C6 C7 O2 -164.2(7) . . . . ?
C5 C6 C7 C8 73.1(9) . . . . ?
C6 O1 C2 O2 -4.1(9) . . . . ?
C6 O1 C2 C1 -123.3(8) . . . . ?
C6 O1 C2 C3 112.3(9) . . . . ?
C6 C5 C14 Lu1 109.8(6) . . . . ?
C6 C5 C14 C10 17.4(11) . . . . ?
C6 C5 C14 C13 -158.8(9) . . . . ?
C6 C7 C8 C9 74.5(9) . . . . ?
C6 C7 C8 C10 -48.2(9) . . . . ?
C7 O2 C2 O1 -22.9(9) . . . . ?
C7 O2 C2 C1 95.0(9) . . . . ?
C7 O2 C2 C3 -140.3(8) . . . . ?
C7 C8 C10 Lu1 -77.7(8) . . . . ?
C7 C8 C10 C11 -169.6(8) . . . . ?
C7 C8 C10 C14 14.7(11) . . . . ?
C8 C10 C11 Lu1 117.2(8) . . . . ?
C8 C10 C11 C12 -176.0(8) . . . . ?
C8 C10 C14 Lu1 -118.1(8) . . . . ?
C8 C10 C14 C5 -0.4(13) . . . . ?
C8 C10 C14 C13 176.5(8) . . . . ?
C9 C8 C10 Lu1 158.5(6) . . . . ?
C9 C8 C10 C11 66.5(11) . . . . ?
C9 C8 C10 C14 -109.1(9) . . . . ?
C10 C11 C12 Lu1 -69.0(6) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C11 C10 C14 Lu1 65.5(6) . . . . ?
C11 C10 C14 C5 -176.8(8) . . . . ?
C11 C10 C14 C13 0.0(10) . . . . ?
C11 C12 C13 Lu1 -68.7(7) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C12 C13 C14 Lu1 -67.2(7) . . . . ?
C12 C13 C14 C5 176.4(8) . . . . ?
C12 C13 C14 C10 -0.3(10) . . . . ?
C14 C5 C6 O1 -167.0(7) . . . . ?
C14 C5 C6 C7 -50.4(9) . . . . ?
C14 C10 C11 Lu1 -66.5(6) . . . . ?
C14 C10 C11 C12 0.3(10) . . . . ?
C16 Si1 C15 Lu1 179.8(6) . . . . ?
C17 Si1 C15 Lu1 -60.8(7) . . . . ?
C18 Si1 C15 Lu1 58.0(8) . . . . ?
C20 Si2 C19 Lu1 -81.4(6) . . . . ?
C21 Si2 C19 Lu1 161.1(6) . . . . ?
C22 Si2 C19 Lu1 38.8(10) . . . . ?
C23 O3 C26 C25 -6(3) . . . . ?
C23 C24 C25 C26 47(3) . . . . ?
C24 C25 C26 O3 -26(3) . . . . ?
C26 O3 C23 C24 35(3) . . . . ?
C26A O3 C23A C24A -5(3) . . . . ?
C26A C25A C24A C23A 28(3) . . . . ?
C23A O3 C26A C25A 23(3) . . . . ?
C24A C25A C26A O3 -34(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1588851'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        6
_chemical_formula_moiety         'C28 H53 Lu O3 Si2'
_chemical_formula_sum            'C28 H53 Lu O3 Si2'
_chemical_formula_weight         668.85
_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'
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                   13.3321(6)
_cell_length_b                   15.5971(7)
_cell_length_c                   16.0371(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.6700(10)
_cell_angle_gamma                90
_cell_volume                     3226.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.351
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.7619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.568
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6722
_reflns_number_total             7422
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.120
_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)+(0.0195P)²+8.3770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0623
_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
 C19A-C17 = C19-C17 = C21-C14 = C21A-C14 = C23-C22 = C23A-C22
 1.52 with sigma of 0.02
 C28-C27 = C27-C26 = C28-C27A = C27A-C26
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C16 \\sim C16A \\sim O2A \\sim O2 \\sim C15 \\sim C15A \\sim O1 \\sim O1A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
C27 \\sim C27A \\sim C19A \\sim C19 \\sim C23A \\sim C23 \\sim C21A \\sim C21:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
C28 \\sim C28A \\sim C26 \\sim C26A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(C23A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C26A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C28A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(O2A)=Sof(O1A)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(O1)=Sof(O2)=FVAR(1)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C28A)=
 Sof(H28C)=Sof(H28D)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=FVAR(2)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(4)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(4)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(5)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(5)
5.a Riding coordinates:
 C25(H25A,H25B)
5.b Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C15A(H15A), C16A(H16A)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C27A(H27C,H27D), C26A(H26C,H26D), C28A(H28C,H28D)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11)
5.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C19A(H19D,H19E,H19F), C23A(H23D,H23E,H23F), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 1.0362(2) 0.1232(2) 0.2299(2) 0.0228(6) Uani 1 1 d . . . . .
H1A H 1.0546 0.1404 0.2913 0.027 Uiso 1 1 calc R . . . .
H1B H 1.0706 0.0674 0.2274 0.027 Uiso 1 1 calc R . . . .
C2 C 1.2465(3) 0.2052(3) 0.2241(3) 0.0381(9) Uani 1 1 d . . . . .
H2A H 1.2598 0.2263 0.2835 0.057 Uiso 1 1 calc GR . . . .
H2B H 1.2781 0.2441 0.1901 0.057 Uiso 1 1 calc GR . . . .
H2C H 1.2764 0.1478 0.2242 0.057 Uiso 1 1 calc GR . . . .
C3 C 1.0865(3) 0.1714(3) 0.0592(2) 0.0417(10) Uani 1 1 d . . . . .
H3A H 1.1093 0.1121 0.0550 0.063 Uiso 1 1 calc GR . . . .
H3B H 1.1284 0.2101 0.0337 0.063 Uiso 1 1 calc GR . . . .
H3C H 1.0134 0.1769 0.0281 0.063 Uiso 1 1 calc GR . . . .
C4 C 1.0490(3) 0.3104(3) 0.1802(3) 0.0432(10) Uani 1 1 d . . . . .
H4A H 0.9756 0.3113 0.1488 0.065 Uiso 1 1 calc GR . . . .
H4B H 1.0875 0.3513 0.1537 0.065 Uiso 1 1 calc GR . . . .
H4C H 1.0557 0.3264 0.2404 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.8206(2) 0.0882(2) 0.04651(19) 0.0208(6) Uani 1 1 d . . . . .
H5A H 0.8400 0.1461 0.0307 0.025 Uiso 1 1 calc R . . . .
H5B H 0.8748 0.0496 0.0356 0.025 Uiso 1 1 calc R . . . .
C6 C 0.7404(3) 0.0540(3) -0.1492(2) 0.0326(8) Uani 1 1 d . . . . .
H6A H 0.7706 0.1084 -0.1616 0.049 Uiso 1 1 calc GR . . . .
H6B H 0.6775 0.0420 -0.1947 0.049 Uiso 1 1 calc GR . . . .
H6C H 0.7907 0.0077 -0.1470 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.6036(3) 0.1464(3) -0.0538(2) 0.0339(8) Uani 1 1 d . . . . .
H7A H 0.5825 0.1511 0.0003 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.5435 0.1306 -0.1005 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.6311 0.2016 -0.0670 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.6473(3) -0.0441(2) -0.0258(2) 0.0312(8) Uani 1 1 d . . . . .
H8A H 0.6975 -0.0901 -0.0254 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.5852 -0.0540 -0.0728 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.6283 -0.0435 0.0293 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.6868(2) 0.1728(2) 0.1935(2) 0.0233(7) Uani 1 1 d . . . . .
H9 H 0.6312 0.1632 0.1441 0.028 Uiso 1 1 calc R . . . .
C10 C 0.7632(3) 0.2366(2) 0.2011(2) 0.0238(7) Uani 1 1 d . . . . .
H10 H 0.7682 0.2772 0.1581 0.029 Uiso 1 1 calc R . . . .
C11 C 0.8314(2) 0.2291(2) 0.2843(2) 0.0206(6) Uani 1 1 d . . . . .
H11 H 0.8908 0.2636 0.3068 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7957(2) 0.16114(19) 0.32826(18) 0.0175(6) Uani 1 1 d . . . . .
C13 C 0.7057(2) 0.1256(2) 0.27093(19) 0.0179(6) Uani 1 1 d . . . . .
C14 C 0.6390(2) 0.0539(2) 0.2936(2) 0.0222(6) Uani 1 1 d D . . . .
C15 C 0.6798(5) 0.0499(5) 0.3976(4) 0.0201(13) Uani 0.505(8) 1 d . U P A 1
H15 H 0.6516 0.1002 0.4230 0.024 Uiso 0.505(8) 1 calc R . P A 1
C16 C 0.7962(5) 0.0494(4) 0.4296(4) 0.0177(13) Uani 0.505(8) 1 d . U P A 1
H16 H 0.8264 0.0083 0.3947 0.021 Uiso 0.505(8) 1 calc R . P A 1
C17 C 0.8376(2) 0.1365(2) 0.42294(19) 0.0204(6) Uani 1 1 d D . . . .
C18 C 0.8294(4) 0.2110(3) 0.4808(2) 0.0437(11) Uani 1 1 d . . . . .
H18A H 0.8802 0.2550 0.4761 0.065 Uiso 1 1 calc GR . . . .
H18B H 0.8434 0.1912 0.5406 0.065 Uiso 1 1 calc GR . . . .
H18C H 0.7594 0.2353 0.4633 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.9335(6) 0.0876(7) 0.4439(4) 0.017(2) Uani 0.456(17) 1 d D U P A 2
H19A H 0.9229 0.0330 0.4128 0.026 Uiso 0.456(17) 1 calc GR . P A 2
H19B H 0.9543 0.0766 0.5061 0.026 Uiso 0.456(17) 1 calc GR . P A 2
H19C H 0.9880 0.1203 0.4271 0.026 Uiso 0.456(17) 1 calc GR . P A 2
C20 C 0.5286(3) 0.0842(3) 0.2858(3) 0.0378(9) Uani 1 1 d . . . . .
H20A H 0.5294 0.1322 0.3253 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.4877 0.0370 0.3005 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.4977 0.1028 0.2265 0.057 Uiso 1 1 calc GR . . . .
C21 C 0.6183(8) -0.0167(5) 0.2192(6) 0.0263(19) Uani 0.530(19) 1 d D U P A 2
H21A H 0.5802 0.0093 0.1647 0.039 Uiso 0.530(19) 1 calc GR . P A 2
H21B H 0.5774 -0.0637 0.2342 0.039 Uiso 0.530(19) 1 calc GR . P A 2
H21C H 0.6847 -0.0390 0.2129 0.039 Uiso 0.530(19) 1 calc GR . P A 2
C22 C 0.7120(3) -0.0397(2) 0.5098(2) 0.0345(8) Uani 1 1 d D . . . .
C23 C 0.6194(7) -0.0248(6) 0.5548(6) 0.040(2) Uani 0.506(13) 1 d D U P A 1
H23A H 0.5665 -0.0692 0.5356 0.060 Uiso 0.506(13) 1 calc GR . P A 1
H23B H 0.5886 0.0318 0.5388 0.060 Uiso 0.506(13) 1 calc GR . P A 1
H23C H 0.6462 -0.0280 0.6175 0.060 Uiso 0.506(13) 1 calc GR . P A 1
C24 C 0.7604(3) -0.1273(3) 0.5253(3) 0.0388(9) Uani 1 1 d . . . . .
H24A H 0.8005 -0.1319 0.5854 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.8065 -0.1360 0.4871 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.7059 -0.1710 0.5134 0.058 Uiso 1 1 calc GR . . . .
C25 C 0.9626(3) -0.0849(2) 0.2993(2) 0.0281(7) Uani 1 1 d . . . . .
H25A H 1.0076 -0.0372 0.3274 0.034 Uiso 1 1 d R . . B .
H25B H 0.9271 -0.1063 0.3425 0.034 Uiso 1 1 d R . . . .
C26 C 1.0061(15) -0.1600(16) 0.2659(9) 0.034(4) Uani 0.415(14) 1 d D U P B 1
H26A H 1.0147 -0.2080 0.3075 0.041 Uiso 0.415(14) 1 calc R . P B 1
H26B H 1.0747 -0.1459 0.2563 0.041 Uiso 0.415(14) 1 calc R . P B 1
C27 C 0.9301(8) -0.1849(6) 0.1806(6) 0.027(2) Uani 0.415(14) 1 d D U P B 1
H27A H 0.9676 -0.2064 0.1389 0.033 Uiso 0.415(14) 1 calc R . P B 1
H27B H 0.8816 -0.2299 0.1899 0.033 Uiso 0.415(14) 1 calc R . P B 1
C28 C 0.8733(15) -0.1040(12) 0.1491(15) 0.041(4) Uani 0.415(14) 1 d D U P B 1
H28A H 0.9020 -0.0768 0.1043 0.049 Uiso 0.415(14) 1 calc R . P B 1
H28B H 0.7987 -0.1156 0.1243 0.049 Uiso 0.415(14) 1 calc R . P B 1
Lu1 Lu 0.85962(2) 0.09413(2) 0.19546(2) 0.01517(4) Uani 1 1 d . . . . .
O1 O 0.6519(10) -0.0259(6) 0.4332(6) 0.0222(17) Uani 0.505(8) 1 d . U P A 1
O2 O 0.8117(5) 0.0179(5) 0.5155(5) 0.0216(13) Uani 0.505(8) 1 d . U P A 1
O3 O 0.88839(17) -0.04755(14) 0.22584(14) 0.0223(5) Uani 1 1 d . . . . .
Si1 Si 1.10258(7) 0.19998(6) 0.17543(6) 0.02164(18) Uani 1 1 d . . . . .
Si2 Si 0.70674(7) 0.06182(6) -0.04240(5) 0.01972(17) Uani 1 1 d . . . . .
C15A C 0.7035(5) 0.0146(5) 0.3723(4) 0.0190(13) Uani 0.495(8) 1 d . U P A 2
H15A H 0.7636 -0.0154 0.3584 0.023 Uiso 0.495(8) 1 calc R . P A 2
C16A C 0.7430(5) 0.0810(4) 0.4408(4) 0.0184(13) Uani 0.495(8) 1 d . U P A 2
H16A H 0.6851 0.1202 0.4448 0.022 Uiso 0.495(8) 1 calc R . P A 2
O2A O 0.7724(6) 0.0295(5) 0.5172(5) 0.0234(14) Uani 0.495(8) 1 d . U P A 2
O1A O 0.6486(10) -0.0448(6) 0.4144(6) 0.0214(17) Uani 0.495(8) 1 d . U P A 2
C27A C 0.9744(7) -0.1521(6) 0.1689(4) 0.035(2) Uani 0.585(14) 1 d D U P B 2
H27C H 0.9716 -0.2119 0.1477 0.042 Uiso 0.585(14) 1 calc R . P B 2
H27D H 1.0101 -0.1162 0.1343 0.042 Uiso 0.585(14) 1 calc R . P B 2
C19A C 0.9623(6) 0.1278(7) 0.4461(4) 0.0222(18) Uani 0.544(17) 1 d D U P A 1
H19D H 0.9816 0.0819 0.4114 0.033 Uiso 0.544(17) 1 calc GR . P A 1
H19E H 0.9885 0.1141 0.5074 0.033 Uiso 0.544(17) 1 calc GR . P A 1
H19F H 0.9926 0.1821 0.4336 0.033 Uiso 0.544(17) 1 calc GR . P A 1
C23A C 0.6807(8) -0.0131(6) 0.5893(5) 0.039(2) Uani 0.494(13) 1 d D U P A 2
H23D H 0.6623 0.0479 0.5853 0.058 Uiso 0.494(13) 1 calc GR . P A 2
H23E H 0.7385 -0.0227 0.6400 0.058 Uiso 0.494(13) 1 calc GR . P A 2
H23F H 0.6207 -0.0470 0.5945 0.058 Uiso 0.494(13) 1 calc GR . P A 2
C21A C 0.6525(8) -0.0311(6) 0.2568(8) 0.026(2) Uani 0.470(19) 1 d D U P A 1
H21D H 0.6284 -0.0286 0.1938 0.040 Uiso 0.470(19) 1 calc GR . P A 1
H21E H 0.6119 -0.0740 0.2789 0.040 Uiso 0.470(19) 1 calc GR . P A 1
H21F H 0.7259 -0.0471 0.2734 0.040 Uiso 0.470(19) 1 calc GR . P A 1
C26A C 1.0284(10) -0.1476(11) 0.2616(7) 0.027(2) Uani 0.585(14) 1 d . U P B 2
H26C H 1.1000 -0.1259 0.2698 0.033 Uiso 0.585(14) 1 calc R . P B 2
H26D H 1.0310 -0.2047 0.2890 0.033 Uiso 0.585(14) 1 calc R . P B 2
C28A C 0.8641(9) -0.1176(8) 0.1635(9) 0.028(2) Uani 0.585(14) 1 d . U P B 2
H28C H 0.8301 -0.0965 0.1049 0.033 Uiso 0.585(14) 1 calc R . P B 2
H28D H 0.8198 -0.1615 0.1808 0.033 Uiso 0.585(14) 1 calc R . P B 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Lu1 2.323(3) . ?
C1 Si1 1.836(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 Si1 1.881(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 Si1 1.876(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 Si1 1.874(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 Lu1 2.314(3) . ?
C5 Si2 1.847(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 Si2 1.882(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 Si2 1.881(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 Si2 1.880(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(5) . ?
C9 C13 1.410(4) . ?
C9 Lu1 2.604(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.417(4) . ?
C10 Lu1 2.579(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(4) . ?
C11 Lu1 2.621(3) . ?
C12 C13 1.426(4) . ?
C12 C17 1.528(4) . ?
C12 Lu1 2.697(3) . ?
C13 C14 1.530(4) . ?
C13 Lu1 2.678(3) . ?
C14 C15 1.619(7) . ?
C14 C20 1.520(5) . ?
C14 C21 1.595(8) . ?
C14 C15A 1.469(7) . ?
C14 C21A 1.480(8) . ?
C15 H15 1.0000 . ?
C15 C16 1.506(9) . ?
C15 O1 1.404(13) . ?
C16 H16 1.0000 . ?
C16 C17 1.480(7) . ?
C16 O2 1.428(9) . ?
C17 C18 1.508(5) . ?
C17 C19 1.454(7) . ?
C17 C16A 1.613(7) . ?
C17 C19A 1.615(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.596(8) . ?
C22 C24 1.504(6) . ?
C22 O1 1.304(11) . ?
C22 O2 1.589(8) . ?
C22 O2A 1.335(9) . ?
C22 O1A 1.551(10) . ?
C22 C23A 1.496(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9901 . ?
C25 H25B 0.9901 . ?
C25 C26 1.47(3) . ?
C25 O3 1.455(4) . ?
C25 C26A 1.536(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.532(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.493(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O3 1.49(2) . ?
Lu1 O3 2.274(2) . ?
O3 C28A 1.461(16) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.504(9) . ?
C15A O1A 1.450(14) . ?
C16A H16A 1.0000 . ?
C16A O2A 1.435(9) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C26A 1.480(13) . ?
C27A C28A 1.548(14) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?

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
H1A C1 H1B 106.1 . . ?
Lu1 C1 H1A 105.7 . . ?
Lu1 C1 H1B 105.7 . . ?
Si1 C1 H1A 105.7 . . ?
Si1 C1 H1B 105.7 . . ?
Si1 C1 Lu1 126.58(16) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H5A C5 H5B 105.0 . . ?
Lu1 C5 H5A 102.9 . . ?
Lu1 C5 H5B 102.9 . . ?
Si2 C5 H5A 102.9 . . ?
Si2 C5 H5B 102.9 . . ?
Si2 C5 Lu1 137.05(16) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
C10 C9 H9 125.4 . . ?
C10 C9 C13 109.2(3) . . ?
C10 C9 Lu1 73.27(18) . . ?
C13 C9 H9 125.4 . . ?
C13 C9 Lu1 77.44(17) . . ?
Lu1 C9 H9 115.9 . . ?
C9 C10 H10 126.3 . . ?
C9 C10 C11 107.5(3) . . ?
C9 C10 Lu1 75.24(18) . . ?
C11 C10 H10 126.3 . . ?
C11 C10 Lu1 75.83(18) . . ?
Lu1 C10 H10 115.0 . . ?
C10 C11 H11 125.9 . . ?
C10 C11 C12 108.3(3) . . ?
C10 C11 Lu1 72.56(18) . . ?
C12 C11 H11 125.9 . . ?
C12 C11 Lu1 77.47(17) . . ?
Lu1 C11 H11 116.2 . . ?
C11 C12 C13 107.6(3) . . ?
C11 C12 C17 126.7(3) . . ?
C11 C12 Lu1 71.60(17) . . ?
C13 C12 C17 125.4(3) . . ?
C13 C12 Lu1 73.91(16) . . ?
C17 C12 Lu1 125.34(19) . . ?
C9 C13 C12 107.4(3) . . ?
C9 C13 C14 127.3(3) . . ?
C9 C13 Lu1 71.64(17) . . ?
C12 C13 C14 125.2(3) . . ?
C12 C13 Lu1 75.33(16) . . ?
C14 C13 Lu1 122.1(2) . . ?
C13 C14 C15 102.0(3) . . ?
C13 C14 C21 109.1(3) . . ?
C20 C14 C13 111.2(3) . . ?
C20 C14 C15 99.4(4) . . ?
C20 C14 C21 100.0(4) . . ?
C15A C14 C13 105.0(3) . . ?
C15A C14 C20 123.0(4) . . ?
C15A C14 C21 107.9(6) . . ?
C21A C14 C13 115.1(4) . . ?
C21A C14 C15 109.5(6) . . ?
C21A C14 C20 117.3(5) . . ?
C14 C15 H15 109.1 . . ?
C16 C15 C14 113.6(5) . . ?
C16 C15 H15 109.1 . . ?
O1 C15 C14 113.3(6) . . ?
O1 C15 H15 109.1 . . ?
O1 C15 C16 102.3(7) . . ?
C15 C16 H16 109.8 . . ?
C17 C16 C15 109.9(5) . . ?
C17 C16 H16 109.8 . . ?
O2 C16 C15 102.5(5) . . ?
O2 C16 H16 109.8 . . ?
O2 C16 C17 114.9(5) . . ?
C12 C17 C16A 101.9(3) . . ?
C12 C17 C19A 110.2(3) . . ?
C16 C17 C12 104.7(3) . . ?
C16 C17 C18 125.2(4) . . ?
C16 C17 C19A 106.6(5) . . ?
C18 C17 C12 110.6(3) . . ?
C18 C17 C16A 97.1(4) . . ?
C18 C17 C19A 98.8(4) . . ?
C19 C17 C12 116.1(4) . . ?
C19 C17 C18 117.3(4) . . ?
C19 C17 C16A 111.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 114.0(4) . . ?
C24 C22 O2 100.7(4) . . ?
C24 C22 O1A 102.7(5) . . ?
O1 C22 C23 92.3(7) . . ?
O1 C22 C24 116.2(5) . . ?
O1 C22 O2 105.4(6) . . ?
O2 C22 C23 128.6(5) . . ?
O2A C22 C24 119.7(5) . . ?
O2A C22 O1A 107.1(6) . . ?
O2A C22 C23A 89.6(5) . . ?
C23A C22 C24 108.2(5) . . ?
C23A C22 O1A 130.9(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 106.0 . . ?
C26 C25 H25A 121.1 . . ?
C26 C25 H25B 106.9 . . ?
O3 C25 H25A 106.1 . . ?
O3 C25 H25B 110.7 . . ?
O3 C25 C26 105.9(6) . . ?
O3 C25 C26A 106.0(5) . . ?
C26A C25 H25A 108.5 . . ?
C26A C25 H25B 118.9 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
C25 C26 C27 107.2(14) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C26 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 C26 104.6(14) . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
O3 C28 C27 105.6(13) . . ?
O3 C28 H28A 110.6 . . ?
O3 C28 H28B 110.6 . . ?
C1 Lu1 C9 138.69(12) . . ?
C1 Lu1 C10 107.90(12) . . ?
C1 Lu1 C11 89.43(11) . . ?
C1 Lu1 C12 103.90(11) . . ?
C1 Lu1 C13 134.66(11) . . ?
C5 Lu1 C1 101.69(11) . . ?
C5 Lu1 C9 92.27(10) . . ?
C5 Lu1 C10 94.96(11) . . ?
C5 Lu1 C11 124.56(11) . . ?
C5 Lu1 C12 142.86(10) . . ?
C5 Lu1 C13 118.42(10) . . ?
C9 Lu1 C11 51.66(10) . . ?
C9 Lu1 C12 51.03(9) . . ?
C9 Lu1 C13 30.91(9) . . ?
C10 Lu1 C9 31.49(11) . . ?
C10 Lu1 C11 31.60(10) . . ?
C10 Lu1 C12 51.61(9) . . ?
C10 Lu1 C13 51.74(10) . . ?
C11 Lu1 C12 30.93(9) . . ?
C11 Lu1 C13 51.35(10) . . ?
C13 Lu1 C12 30.76(9) . . ?
O3 Lu1 C1 91.90(10) . . ?
O3 Lu1 C5 99.44(10) . . ?
O3 Lu1 C9 124.14(10) . . ?
O3 Lu1 C10 152.60(9) . . ?
O3 Lu1 C11 134.69(9) . . ?
O3 Lu1 C12 106.10(8) . . ?
O3 Lu1 C13 100.86(9) . . ?
C22 O1 C15 111.1(8) . . ?
C16 O2 C22 103.0(5) . . ?
C25 O3 C28 110.8(6) . . ?
C25 O3 Lu1 127.31(19) . . ?
C25 O3 C28A 104.0(5) . . ?
C28 O3 Lu1 114.7(6) . . ?
C28A O3 Lu1 125.7(5) . . ?
C1 Si1 C2 113.22(17) . . ?
C1 Si1 C3 111.73(17) . . ?
C1 Si1 C4 110.19(18) . . ?
C3 Si1 C2 105.72(18) . . ?
C4 Si1 C2 107.6(2) . . ?
C4 Si1 C3 108.1(2) . . ?
C5 Si2 C6 112.23(16) . . ?
C5 Si2 C7 110.87(16) . . ?
C5 Si2 C8 112.33(15) . . ?
C7 Si2 C6 107.10(17) . . ?
C8 Si2 C6 106.15(17) . . ?
C8 Si2 C7 107.85(18) . . ?
C14 C15A H15A 109.4 . . ?
C14 C15A C16A 111.2(6) . . ?
C16A C15A H15A 109.4 . . ?
O1A C15A C14 114.3(6) . . ?
O1A C15A H15A 109.4 . . ?
O1A C15A C16A 103.0(6) . . ?
C17 C16A H16A 109.6 . . ?
C15A C16A C17 112.6(5) . . ?
C15A C16A H16A 109.6 . . ?
O2A C16A C17 113.3(5) . . ?
O2A C16A C15A 102.0(6) . . ?
O2A C16A H16A 109.6 . . ?
C22 O2A C16A 110.5(6) . . ?
C15A O1A C22 102.4(7) . . ?
H27C C27A H27D 108.9 . . ?
C26A C27A H27C 110.8 . . ?
C26A C27A H27D 110.8 . . ?
C26A C27A C28A 104.7(9) . . ?
C28A C27A H27C 110.8 . . ?
C28A C27A H27D 110.8 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C14 C21A H21D 109.5 . . ?
C14 C21A H21E 109.5 . . ?
C14 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C25 C26A H26C 110.9 . . ?
C25 C26A H26D 110.9 . . ?
C27A C26A C25 104.2(9) . . ?
C27A C26A H26C 110.9 . . ?
C27A C26A H26D 110.9 . . ?
H26C C26A H26D 108.9 . . ?
O3 C28A C27A 100.3(9) . . ?
O3 C28A H28C 111.7 . . ?
O3 C28A H28D 111.7 . . ?
C27A C28A H28C 111.7 . . ?
C27A C28A H28D 111.7 . . ?
H28C C28A H28D 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
C9 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C11 Lu1 69.2(2) . . . . ?
C9 C13 C14 C15 -161.8(4) . . . . ?
C9 C13 C14 C20 -56.6(4) . . . . ?
C9 C13 C14 C21 52.7(6) . . . . ?
C9 C13 C14 C15A 168.2(4) . . . . ?
C9 C13 C14 C21A 79.9(7) . . . . ?
C10 C9 C13 C12 0.4(4) . . . . ?
C10 C9 C13 C14 176.2(3) . . . . ?
C10 C9 C13 Lu1 -67.0(2) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C10 C11 C12 C17 -172.5(3) . . . . ?
C10 C11 C12 Lu1 66.6(2) . . . . ?
C11 C12 C13 C9 -0.8(3) . . . . ?
C11 C12 C13 C14 -176.7(3) . . . . ?
C11 C12 C13 Lu1 64.1(2) . . . . ?
C11 C12 C17 C16 -164.3(4) . . . . ?
C11 C12 C17 C18 58.3(4) . . . . ?
C11 C12 C17 C19 -78.6(6) . . . . ?
C11 C12 C17 C16A 160.6(4) . . . . ?
C11 C12 C17 C19A -50.0(5) . . . . ?
C12 C13 C14 C15 13.3(5) . . . . ?
C12 C13 C14 C20 118.4(3) . . . . ?
C12 C13 C14 C21 -132.2(5) . . . . ?
C12 C13 C14 C15A -16.7(5) . . . . ?
C12 C13 C14 C21A -105.1(7) . . . . ?
C12 C17 C16A C15A 48.0(6) . . . . ?
C12 C17 C16A O2A 163.1(5) . . . . ?
C13 C9 C10 C11 0.2(4) . . . . ?
C13 C9 C10 Lu1 69.8(2) . . . . ?
C13 C12 C17 C16 23.3(5) . . . . ?
C13 C12 C17 C18 -114.1(4) . . . . ?
C13 C12 C17 C19 109.0(6) . . . . ?
C13 C12 C17 C16A -11.8(4) . . . . ?
C13 C12 C17 C19A 137.6(5) . . . . ?
C13 C14 C15 C16 -47.2(6) . . . . ?
C13 C14 C15 O1 -163.4(7) . . . . ?
C13 C14 C15A C16A 53.1(6) . . . . ?
C13 C14 C15A O1A 169.1(6) . . . . ?
C14 C15 C16 C17 75.8(7) . . . . ?
C14 C15 C16 O2 -161.6(5) . . . . ?
C14 C15 O1 C22 159.2(7) . . . . ?
C14 C15A C16A C17 -76.5(7) . . . . ?
C14 C15A C16A O2A 161.7(5) . . . . ?
C14 C15A O1A C22 -152.9(6) . . . . ?
C15 C16 C17 C12 -55.7(5) . . . . ?
C15 C16 C17 C18 73.4(6) . . . . ?
C15 C16 C17 C19A -172.5(5) . . . . ?
C15 C16 O2 C22 27.9(6) . . . . ?
C16 C15 O1 C22 36.4(10) . . . . ?
C17 C12 C13 C9 172.8(3) . . . . ?
C17 C12 C13 C14 -3.1(5) . . . . ?
C17 C12 C13 Lu1 -122.2(3) . . . . ?
C17 C16 O2 C22 147.1(5) . . . . ?
C17 C16A O2A C22 -152.3(5) . . . . ?
C18 C17 C16A C15A 160.9(5) . . . . ?
C18 C17 C16A O2A -84.0(6) . . . . ?
C19 C17 C16A C15A -76.2(6) . . . . ?
C19 C17 C16A O2A 38.9(7) . . . . ?
C20 C14 C15 C16 -161.4(5) . . . . ?
C20 C14 C15 O1 82.4(8) . . . . ?
C20 C14 C15A C16A -75.3(6) . . . . ?
C20 C14 C15A O1A 40.7(8) . . . . ?
C21 C14 C15A C16A 169.4(5) . . . . ?
C21 C14 C15A O1A -74.6(7) . . . . ?
C23 C22 O1 C15 112.8(9) . . . . ?
C23 C22 O2 C16 -113.7(7) . . . . ?
C24 C22 O1 C15 -128.9(7) . . . . ?
C24 C22 O2 C16 113.5(5) . . . . ?
C24 C22 O2A C16A 127.0(5) . . . . ?
C24 C22 O1A C15A -112.4(6) . . . . ?
C25 C26 C27 C28 24.9(16) . . . . ?
C25 O3 C28A C27A -45.4(8) . . . . ?
C26 C25 O3 C28 7.8(13) . . . . ?
C26 C25 O3 Lu1 -140.7(8) . . . . ?
C26 C27 C28 O3 -19.5(16) . . . . ?
C27 C28 O3 C25 7.9(16) . . . . ?
C27 C28 O3 Lu1 160.6(10) . . . . ?
Lu1 C1 Si1 C2 179.4(2) . . . . ?
Lu1 C1 Si1 C3 -61.4(3) . . . . ?
Lu1 C1 Si1 C4 58.8(3) . . . . ?
Lu1 C5 Si2 C6 -170.6(2) . . . . ?
Lu1 C5 Si2 C7 69.7(3) . . . . ?
Lu1 C5 Si2 C8 -51.0(3) . . . . ?
Lu1 C9 C10 C11 -69.6(2) . . . . ?
Lu1 C9 C13 C12 67.4(2) . . . . ?
Lu1 C9 C13 C14 -116.8(3) . . . . ?
Lu1 C10 C11 C12 -69.9(2) . . . . ?
Lu1 C11 C12 C13 -65.7(2) . . . . ?
Lu1 C11 C12 C17 120.8(3) . . . . ?
Lu1 C12 C13 C9 -65.0(2) . . . . ?
Lu1 C12 C13 C14 119.2(3) . . . . ?
Lu1 C12 C17 C16 -71.7(4) . . . . ?
Lu1 C12 C17 C18 150.9(3) . . . . ?
Lu1 C12 C17 C19 14.0(6) . . . . ?
Lu1 C12 C17 C16A -106.8(3) . . . . ?
Lu1 C12 C17 C19A 42.6(5) . . . . ?
Lu1 C13 C14 C15 107.7(4) . . . . ?
Lu1 C13 C14 C20 -147.2(2) . . . . ?
Lu1 C13 C14 C21 -37.8(5) . . . . ?
Lu1 C13 C14 C15A 77.7(4) . . . . ?
Lu1 C13 C14 C21A -10.7(7) . . . . ?
Lu1 O3 C28A C27A 116.1(6) . . . . ?
O1 C15 C16 C17 -161.6(6) . . . . ?
O1 C15 C16 O2 -39.1(8) . . . . ?
O1 C22 O2 C16 -7.7(7) . . . . ?
O2 C16 C17 C12 -170.6(5) . . . . ?
O2 C16 C17 C18 -41.5(7) . . . . ?
O2 C16 C17 C19A 72.6(6) . . . . ?
O2 C22 O1 C15 -18.4(10) . . . . ?
O3 C25 C26 C27 -20.1(13) . . . . ?
O3 C25 C26A C27A -9.4(9) . . . . ?
C15A C16A O2A C22 -31.0(7) . . . . ?
C16A C15A O1A C22 -32.2(8) . . . . ?
O2A C22 O1A C15A 14.5(9) . . . . ?
O1A C22 O2A C16A 10.8(8) . . . . ?
O1A C15A C16A C17 160.7(7) . . . . ?
O1A C15A C16A O2A 38.9(8) . . . . ?
C23A C22 O2A C16A -122.2(7) . . . . ?
C23A C22 O1A C15A 119.3(9) . . . . ?
C21A C14 C15 C16 75.2(7) . . . . ?
C21A C14 C15 O1 -41.1(9) . . . . ?
C26A C25 O3 Lu1 -126.0(6) . . . . ?
C26A C25 O3 C28A 35.2(8) . . . . ?
C26A C27A C28A O3 39.4(11) . . . . ?
C28A C27A C26A C25 -18.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
