# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pla23171_auto
_database_code_depnum_ccdc_archive 'CCDC 2351142'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H51 O4 Si3 Y'
_chemical_formula_sum            'C20 H51 O4 Si3 Y'
_chemical_formula_weight         528.78
_exptl_crystal_recrystallization_method hexane
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      199.99(10)
_chemical_oxdiff_formula         'Y C50 H50 Si3 Cl2 O8'
_chemical_oxdiff_usercomment     ELTA189
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .
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                   9.9283(3)
_cell_length_b                   32.1189(7)
_cell_length_c                   10.3633(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.542(4)
_cell_angle_gamma                90
_cell_volume                     3052.23(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11705
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      79.8160
_cell_measurement_theta_min      4.7980
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    3.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1136
_exptl_crystal_preparation       
'crystallization from cooled concentrated hexane solution.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18955
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.049
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00 101.00   0.50    1.00    --  131.00-111.00-150.00   54
  2  ω     53.00 101.00   0.50    1.00    --  131.00-111.00 -90.00   96
  3  ω    -15.00  14.00   0.50    0.50    --   31.09  77.00 -30.00   58
  4  ω    -14.00  11.00   0.50    0.50    --   31.09  77.00 -60.00   50
  5  ω    -17.00  15.00   0.50    0.50    --   31.09  77.00 -90.00   64
  6  ω     42.00  68.00   0.50    1.00    --  131.00-111.00-150.00   52
  7  ω     43.00  75.00   0.50    1.00    --  131.00-111.00 -60.00   64
  8  ω    140.00 173.00   0.50    1.00    --  131.00 -63.00   0.00   66
  9  ω    142.00 173.00   0.50    1.00    --  131.00 -63.00  60.00   62
 10  ω    140.00 171.00   0.50    1.00    --  131.00 -63.00  90.00   62
 11  ω    141.00 172.00   0.50    1.00    --  131.00 -63.00 -90.00   62
 12  ω    140.00 166.00   0.50    1.00    --  131.00 -63.00-120.00   52
 13  ω    140.00 173.00   0.50    1.00    --  131.00 -63.00-180.00   66
 14  ω      2.00  69.00   0.50    1.00    --   81.04 -61.00-120.00  134
 15  ω     -6.00  22.00   0.50    1.00    --   81.04 -30.00-180.00   56
 16  ω     -5.00  22.00   0.50    1.00    --   81.04 -31.00 -13.00   54
 17  ω     25.00 154.00   0.50    1.00    --   81.04  31.00 145.00  258
 18  ω    110.00 173.00   0.50    1.00    --  131.00  77.00  60.00  126
 19  ω    128.00 177.00   0.50    1.00    --  131.00  31.00 145.00   98
 20  ω     86.00 113.00   0.50    1.00    --  131.00  31.00 145.00   54
 21  ω     52.00  81.00   0.50    1.00    --  131.00  31.00 145.00   58
 22  ω     25.00 154.00   0.50    1.00    --   81.04  31.00 145.00  258
 23  ω    104.00 178.00   0.50    1.00    --  131.00 111.00  60.00  148
 24  ω    115.00 146.00   0.50    1.00    --  131.00 111.00  90.00   62
 25  ω    104.00 178.00   0.50    1.00    --  131.00 111.00  30.00  148
 26  ω    151.00 176.00   0.50    1.00    --  131.00 111.00 -30.00   50
 27  ω    107.00 144.00   0.50    1.00    --  131.00 111.00 -30.00   74
 28  ω    103.00 145.00   0.50    1.00    --  131.00 111.00   0.00   84
 29  ω    152.00 178.00   0.50    1.00    --  131.00 111.00  90.00   52
 30  ω    -31.00  -6.00   0.50    1.00    --  -81.04  30.00 120.00   50
 31  ω     -5.00  36.00   0.50    0.50    --  -31.09  31.00 145.00   82
 32  ω    -47.00  -5.00   0.50    1.00    --  -81.04  45.00   0.00   84
 33  ω    -31.00  -3.00   0.50    1.00    --  -81.04  30.00  30.00   56
 34  ω    -32.00  -3.00   0.50    1.00    --  -81.04  30.00 -30.00   58
 35  ω    -32.00   1.00   0.50    1.00    --  -81.04  30.00 -60.00   66
 36  ω    -27.00   1.00   0.50    1.00    --  -81.04  30.00 -90.00   56
 37  ω    -58.00 -23.00   0.50    1.00    -- -106.00  50.00-120.00   70
 38  ω    -58.00 -32.00   0.50    1.00    -- -106.00  50.00-180.00   52
 39  ω    -61.00 -35.00   0.50    1.00    -- -106.00 111.00-150.00   52
 40  ω   -123.00  25.00   0.50    0.50    --  -31.09 -31.00 -13.00  296
 41  ω   -129.00-102.00   0.50    1.00    --  -81.04-111.00  90.00   54
 42  ω   -170.00-136.00   0.50    1.00    --  -81.04-111.00  90.00   68
 43  ω   -124.00 -99.00   0.50    1.00    -- -106.00 -31.00 -13.00   50
 44  ω    -14.00  17.00   0.50    0.50    --  -31.09 -77.00-120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1179987000
_diffrn_orient_matrix_UB_12      -0.0078745000
_diffrn_orient_matrix_UB_13      -0.1462988000
_diffrn_orient_matrix_UB_21      -0.1022800000
_diffrn_orient_matrix_UB_22      -0.0176186000
_diffrn_orient_matrix_UB_23      0.0669791000
_diffrn_orient_matrix_UB_31      -0.0621180000
_diffrn_orient_matrix_UB_32      0.0439120000
_diffrn_orient_matrix_UB_33      0.0006964000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5459
_reflns_number_total             6475
_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       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.070
_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)+(0.0873P)²+0.9693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.82011(3) 0.61342(2) 0.39753(3) 0.04152(12) Uani 1 1 d . . . . .
Si1 Si 0.74607(11) 0.57185(3) 0.71727(9) 0.0514(2) Uani 1 1 d . . . . .
Si2 Si 0.42837(11) 0.62120(4) 0.12070(11) 0.0558(2) Uani 1 1 d . . . . .
Si3 Si 0.94271(13) 0.69990(3) 0.18528(10) 0.0589(3) Uani 1 1 d . . . . .
O1 O 0.7999(4) 0.67863(8) 0.5145(3) 0.0665(7) Uani 1 1 d . . . . .
O2 O 1.0552(3) 0.64543(10) 0.5588(3) 0.0662(7) Uani 1 1 d . . . . .
O3 O 1.0496(3) 0.57461(9) 0.4204(3) 0.0629(7) Uani 1 1 d . . . . .
O4 O 0.7868(3) 0.54512(8) 0.2683(3) 0.0604(6) Uani 1 1 d . . . . .
C1 C 0.8540(4) 0.57010(12) 0.6078(4) 0.0509(7) Uani 1 1 d . . . . .
H1A H 0.834(5) 0.5440(15) 0.569(5) 0.063(12) Uiso 1 1 d . . . . .
H1B H 0.969(6) 0.5745(16) 0.667(5) 0.081(15) Uiso 1 1 d . . . . .
C2 C 0.5518(4) 0.61292(12) 0.3018(4) 0.0531(8) Uani 1 1 d . . . . .
H2A H 0.524228 0.585551 0.328240 0.064 Uiso 1 1 calc R U . . .
H2B H 0.523513 0.633905 0.356792 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8661(4) 0.65031(11) 0.2088(3) 0.0512(7) Uani 1 1 d . . . . .
H3A H 0.924228 0.629842 0.180562 0.061 Uiso 1 1 calc R U . . .
H3B H 0.768856 0.650279 0.131517 0.061 Uiso 1 1 calc R U . . .
C4 C 0.8352(8) 0.5493(3) 0.8937(6) 0.137(4) Uani 1 1 d . . . . .
H4A H 0.857289 0.519854 0.885725 0.206 Uiso 1 1 calc R U . . .
H4B H 0.769717 0.551570 0.944007 0.206 Uiso 1 1 calc R U . . .
H4C H 0.925839 0.564349 0.944823 0.206 Uiso 1 1 calc R U . . .
C5 C 0.5740(7) 0.5439(3) 0.6344(7) 0.126(3) Uani 1 1 d . . . . .
H5A H 0.493923 0.563958 0.597148 0.189 Uiso 1 1 calc R U . . .
H5B H 0.557261 0.526080 0.703621 0.189 Uiso 1 1 calc R U . . .
H5C H 0.578396 0.526677 0.558108 0.189 Uiso 1 1 calc R U . . .
C6 C 0.6861(14) 0.6247(2) 0.7404(12) 0.172(5) Uani 1 1 d . . . . .
H6A H 0.771686 0.642151 0.788759 0.258 Uiso 1 1 calc R U . . .
H6B H 0.625650 0.623232 0.796047 0.258 Uiso 1 1 calc R U . . .
H6C H 0.629232 0.636784 0.648794 0.258 Uiso 1 1 calc R U . . .
C7 C 0.2366(5) 0.6031(2) 0.0801(6) 0.0877(16) Uani 1 1 d . . . . .
H7A H 0.236706 0.573104 0.097196 0.132 Uiso 1 1 calc R U . . .
H7B H 0.176742 0.608918 -0.018155 0.132 Uiso 1 1 calc R U . . .
H7C H 0.196325 0.617874 0.139954 0.132 Uiso 1 1 calc R U . . .
C8 C 0.4852(6) 0.5926(2) -0.0073(5) 0.0866(15) Uani 1 1 d . . . . .
H8A H 0.585870 0.599995 0.007788 0.130 Uiso 1 1 calc R U . . .
H8B H 0.420645 0.600196 -0.102621 0.130 Uiso 1 1 calc R U . . .
H8C H 0.478831 0.562520 0.005702 0.130 Uiso 1 1 calc R U . . .
C9 C 0.4167(6) 0.67786(17) 0.0749(6) 0.0958(18) Uani 1 1 d . . . . .
H9A H 0.385345 0.693612 0.139468 0.144 Uiso 1 1 calc R U . . .
H9B H 0.345947 0.681814 -0.020927 0.144 Uiso 1 1 calc R U . . .
H9C H 0.512631 0.687808 0.082109 0.144 Uiso 1 1 calc R U . . .
C10 C 0.9416(6) 0.70783(16) 0.0049(5) 0.0822(14) Uani 1 1 d . . . . .
H10A H 1.017455 0.690506 -0.006718 0.123 Uiso 1 1 calc R U . . .
H10B H 0.960719 0.737181 -0.007542 0.123 Uiso 1 1 calc R U . . .
H10C H 0.846158 0.699916 -0.064846 0.123 Uiso 1 1 calc R U . . .
C11 C 0.8356(9) 0.74472(16) 0.2135(7) 0.108(2) Uani 1 1 d . . . . .
H11A H 0.733659 0.742415 0.148680 0.162 Uiso 1 1 calc R U . . .
H11B H 0.876616 0.770958 0.196657 0.162 Uiso 1 1 calc R U . . .
H11C H 0.840799 0.744176 0.309806 0.162 Uiso 1 1 calc R U . . .
C12 C 1.1383(7) 0.7071(2) 0.3062(6) 0.1004(19) Uani 1 1 d . . . . .
H12A H 1.172135 0.734570 0.290803 0.151 Uiso 1 1 calc R U . . .
H12B H 1.198286 0.685481 0.287600 0.151 Uiso 1 1 calc R U . . .
H12C H 1.146418 0.704858 0.403212 0.151 Uiso 1 1 calc R U . . .
C13 C 0.6777(7) 0.70592(16) 0.4745(7) 0.0943(17) Uani 1 1 d . . . . .
H13A H 0.703636 0.732616 0.444409 0.142 Uiso 1 1 calc R U . . .
H13B H 0.649488 0.710449 0.554255 0.142 Uiso 1 1 calc R U . . .
H13C H 0.595980 0.693475 0.397354 0.142 Uiso 1 1 calc R U . . .
C14 C 0.9246(7) 0.69827(15) 0.6140(5) 0.0856(16) Uani 1 1 d . . . . .
H14A H 0.899634 0.710850 0.689127 0.103 Uiso 1 1 calc R U . . .
H14B H 0.958923 0.720674 0.568394 0.103 Uiso 1 1 calc R U . . .
C15 C 1.0414(6) 0.66663(16) 0.6740(4) 0.0790(14) Uani 1 1 d . . . . .
H15A H 1.134617 0.680252 0.731526 0.095 Uiso 1 1 calc R U . . .
H15B H 1.014885 0.646808 0.733490 0.095 Uiso 1 1 calc R U . . .
C16 C 1.1848(5) 0.6206(2) 0.5943(5) 0.0878(17) Uani 1 1 d . . . . .
H16A H 1.190406 0.600212 0.667685 0.105 Uiso 1 1 calc R U . . .
H16B H 1.272418 0.638624 0.630027 0.105 Uiso 1 1 calc R U . . .
C17 C 1.1780(5) 0.59890(19) 0.4669(6) 0.0809(13) Uani 1 1 d . . . . .
H17A H 1.175205 0.619268 0.394247 0.097 Uiso 1 1 calc R U . . .
H17B H 1.264659 0.580886 0.487460 0.097 Uiso 1 1 calc R U . . .
C18 C 1.0335(5) 0.54839(14) 0.3020(5) 0.0713(12) Uani 1 1 d . . . . .
H18A H 1.123484 0.532037 0.320445 0.086 Uiso 1 1 calc R U . . .
H18B H 1.014570 0.565589 0.217543 0.086 Uiso 1 1 calc R U . . .
C19 C 0.9103(6) 0.52059(13) 0.2813(5) 0.0714(12) Uani 1 1 d . . . . .
H19A H 0.889407 0.503722 0.195857 0.086 Uiso 1 1 calc R U . . .
H19B H 0.933865 0.501442 0.361857 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6665(7) 0.51745(17) 0.2498(8) 0.106(2) Uani 1 1 d . . . . .
H20A H 0.697337 0.495977 0.322526 0.158 Uiso 1 1 calc R U . . .
H20B H 0.635184 0.504249 0.157696 0.158 Uiso 1 1 calc R U . . .
H20C H 0.585201 0.533319 0.256698 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.466(3) . ?
Y1 O2 2.511(3) . ?
Y1 O3 2.527(3) . ?
Y1 O4 2.525(3) . ?
Y1 C1 2.497(3) . ?
Y1 C2 2.461(4) . ?
Y1 C3 2.475(3) . ?
Si1 C1 1.835(4) . ?
Si1 C4 1.847(5) . ?
Si1 C5 1.827(6) . ?
Si1 C6 1.845(6) . ?
Si2 C2 1.825(4) . ?
Si2 C7 1.877(5) . ?
Si2 C8 1.870(5) . ?
Si2 C9 1.873(5) . ?
Si3 C3 1.821(4) . ?
Si3 C10 1.882(4) . ?
Si3 C11 1.878(6) . ?
Si3 C12 1.878(6) . ?
O1 C13 1.423(6) . ?
O1 C14 1.419(6) . ?
O2 C15 1.425(5) . ?
O2 C16 1.437(6) . ?
O3 C17 1.412(6) . ?
O3 C18 1.446(5) . ?
O4 C19 1.420(5) . ?
O4 C20 1.441(6) . ?
C1 H1A 0.92(5) . ?
C1 H1B 1.08(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.487(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.471(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.462(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O1 Y1 O2 63.59(11) . . ?
O1 Y1 O3 127.81(11) . . ?
O1 Y1 O4 168.42(11) . . ?
O1 Y1 C1 93.05(11) . . ?
O1 Y1 C3 93.24(11) . . ?
O2 Y1 O3 64.23(11) . . ?
O2 Y1 O4 127.46(10) . . ?
O4 Y1 O3 63.34(10) . . ?
C1 Y1 O2 82.39(12) . . ?
C1 Y1 O3 80.12(10) . . ?
C1 Y1 O4 85.72(11) . . ?
C2 Y1 O1 85.65(12) . . ?
C2 Y1 O2 149.01(12) . . ?
C2 Y1 O3 146.34(12) . . ?
C2 Y1 O4 83.05(11) . . ?
C2 Y1 C1 96.36(13) . . ?
C2 Y1 C3 100.59(12) . . ?
C3 Y1 O2 85.64(10) . . ?
C3 Y1 O3 82.96(11) . . ?
C3 Y1 O4 91.32(11) . . ?
C3 Y1 C1 162.31(13) . . ?
C1 Si1 C4 115.3(2) . . ?
C1 Si1 C6 113.7(2) . . ?
C5 Si1 C1 110.9(3) . . ?
C5 Si1 C4 106.2(4) . . ?
C5 Si1 C6 102.9(5) . . ?
C6 Si1 C4 106.8(5) . . ?
C2 Si2 C7 114.1(2) . . ?
C2 Si2 C8 113.1(2) . . ?
C2 Si2 C9 110.7(2) . . ?
C8 Si2 C7 104.2(3) . . ?
C8 Si2 C9 107.7(3) . . ?
C9 Si2 C7 106.5(3) . . ?
C3 Si3 C10 114.04(19) . . ?
C3 Si3 C11 111.1(3) . . ?
C3 Si3 C12 113.3(2) . . ?
C11 Si3 C10 105.2(3) . . ?
C11 Si3 C12 107.7(3) . . ?
C12 Si3 C10 104.9(3) . . ?
C13 O1 Y1 126.9(3) . . ?
C14 O1 Y1 121.4(3) . . ?
C14 O1 C13 110.3(4) . . ?
C15 O2 Y1 113.0(3) . . ?
C15 O2 C16 114.5(4) . . ?
C16 O2 Y1 117.2(3) . . ?
C17 O3 Y1 115.0(3) . . ?
C17 O3 C18 113.8(3) . . ?
C18 O3 Y1 113.9(2) . . ?
C19 O4 Y1 119.9(3) . . ?
C19 O4 C20 108.2(4) . . ?
C20 O4 Y1 122.6(3) . . ?
Y1 C1 H1A 101(3) . . ?
Y1 C1 H1B 100(3) . . ?
Si1 C1 Y1 127.38(18) . . ?
Si1 C1 H1A 103(3) . . ?
Si1 C1 H1B 113(3) . . ?
H1A C1 H1B 112(4) . . ?
Y1 C2 H2A 105.4 . . ?
Y1 C2 H2B 105.4 . . ?
Si2 C2 Y1 127.57(19) . . ?
Si2 C2 H2A 105.4 . . ?
Si2 C2 H2B 105.4 . . ?
H2A C2 H2B 106.0 . . ?
Y1 C3 H3A 102.7 . . ?
Y1 C3 H3B 102.7 . . ?
Si3 C3 Y1 137.51(18) . . ?
Si3 C3 H3A 102.7 . . ?
Si3 C3 H3B 102.7 . . ?
H3A C3 H3B 105.0 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 H14A 109.9 . . ?
O1 C14 H14B 109.9 . . ?
O1 C14 C15 108.9(4) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
O2 C15 C14 106.6(3) . . ?
O2 C15 H15A 110.4 . . ?
O2 C15 H15B 110.4 . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
O2 C16 H16A 110.2 . . ?
O2 C16 H16B 110.2 . . ?
O2 C16 C17 107.7(4) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
O3 C17 C16 107.1(4) . . ?
O3 C17 H17A 110.3 . . ?
O3 C17 H17B 110.3 . . ?
C16 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O3 C18 H18A 110.3 . . ?
O3 C18 H18B 110.3 . . ?
O3 C18 C19 107.1(3) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
O4 C19 C18 108.6(3) . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C14 C15 -23.4(5) . . . . ?
Y1 O2 C15 C14 -56.5(4) . . . . ?
Y1 O2 C16 C17 40.8(5) . . . . ?
Y1 O3 C17 C16 51.1(4) . . . . ?
Y1 O3 C18 C19 -54.7(4) . . . . ?
Y1 O4 C19 C18 -31.7(4) . . . . ?
O1 C14 C15 O2 50.6(5) . . . . ?
O2 C16 C17 O3 -58.7(5) . . . . ?
O3 C18 C19 O4 54.5(4) . . . . ?
C4 Si1 C1 Y1 -160.3(4) . . . . ?
C5 Si1 C1 Y1 79.0(4) . . . . ?
C6 Si1 C1 Y1 -36.4(5) . . . . ?
C7 Si2 C2 Y1 162.9(3) . . . . ?
C8 Si2 C2 Y1 44.0(3) . . . . ?
C9 Si2 C2 Y1 -76.9(3) . . . . ?
C10 Si3 C3 Y1 -179.4(3) . . . . ?
C11 Si3 C3 Y1 -60.8(4) . . . . ?
C12 Si3 C3 Y1 60.7(4) . . . . ?
C13 O1 C14 C15 169.1(4) . . . . ?
C15 O2 C16 C17 176.4(4) . . . . ?
C16 O2 C15 C14 166.0(4) . . . . ?
C17 O3 C18 C19 170.8(4) . . . . ?
C18 O3 C17 C16 -174.9(4) . . . . ?
C20 O4 C19 C18 -179.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.386

####################################################################### 
# 
# 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_lug3_abair_arnold
_database_code_depnum_ccdc_archive 'CCDC 2351143'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        Lur3G3
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H51 Lu O4 Si3'
_chemical_formula_sum            'C20 H51 Lu O4 Si3'
_chemical_formula_weight         614.84
_exptl_crystal_recrystallization_method 'Recrystallization from cold hexane.'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      293(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'
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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6318(3)
_cell_length_b                   9.5844(3)
_cell_length_c                   29.2885(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.415(2)
_cell_angle_gamma                90
_cell_volume                     2984.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6410
_cell_measurement_theta_min      3.1930
_shelx_estimated_absorpt_T_max   0.531
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       'Recrystallization from cold hexane.'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.941
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  58.00   0.50    0.50    --    3.98  50.00 -73.00   50
  2  ω     -9.00  39.00   0.50    0.50    --    3.98 -99.00 -90.00   96
  3  ω    -12.00  39.00   0.50    0.50    --    3.98 -99.00 150.00  102
  4  ω    -45.00  28.00   0.50    0.50    --    3.98 -77.00  90.00  146
  5  ω    -49.00 -24.00   0.50    0.50    --    3.98 -50.00 139.00   50
  6  ω    -14.00  11.00   0.50    0.50    --   -3.67 -50.00 139.00   50
  7  ω    -72.00 -32.00   0.50    0.50    --   -3.67 -50.00 139.00   80
  8  ω    -45.00  21.00   0.50    0.50    --   -3.67 -77.00 -60.00  132
  9  ω      1.00  26.00   0.50    0.50    --   -3.67  50.00 -73.00   50
 10  ω     28.00  69.00   0.50    0.50    --   -3.67  57.00 -60.00   82
 11  ω     -2.00  45.00   0.50    0.50    --   -3.67  77.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;sealed X-ray tube
;
_diffrn_source_type              'Rigaku XtaLab P200'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5867
_reflns_number_total             6086
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.090
_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)+(0.0161P)²+9.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0566
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8927(5)
 0.1073(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C54(H54A,H54B), C5(H5A,H5B), C1(H1A,H1B), C10(H10A,H10B),
 C13(H13A,H13B), C16(H16A,H16B), C18(H18A,H18B), C17(H17A,H17B)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C),
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C),
 C15(H15A,H15B,H15C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_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 0.32793(2) 0.10605(2) 0.12803(2) 0.01406(5) Uani 1 1 d . . . . .
Si4 Si 0.65578(9) 0.23729(11) 0.13798(3) 0.0182(2) Uani 1 1 d . . . . .
Si5 Si 0.24232(10) 0.33439(11) 0.02152(3) 0.0190(2) Uani 1 1 d . . . . .
Si6 Si 0.19200(10) 0.31382(11) 0.22324(4) 0.0215(2) Uani 1 1 d . . . . .
C24 C 0.1680(4) 0.1903(4) 0.17576(12) 0.0201(7) Uani 1 1 d . . . . .
H24A H 0.105797 0.232675 0.155742 0.024 Uiso 1 1 calc R U . . .
H24B H 0.128339 0.108640 0.188903 0.024 Uiso 1 1 calc R U . . .
O41 O 0.4045(2) -0.0903(3) 0.08472(9) 0.0188(5) Uani 1 1 d . . . . .
C54 C 0.5212(3) 0.1543(4) 0.16598(13) 0.0207(8) Uani 1 1 d . . . . .
H54A H 0.500951 0.211972 0.192124 0.025 Uiso 1 1 calc R U . . .
H54B H 0.551406 0.066063 0.178056 0.025 Uiso 1 1 calc R U . . .
O O 0.3360(3) -0.1140(3) 0.17196(8) 0.0211(5) Uani 1 1 d . . . . .
O2 O 0.1672(2) -0.0157(3) 0.08157(8) 0.0184(5) Uani 1 1 d . . . . .
O4 O 0.0349(3) -0.2749(3) 0.10247(10) 0.0338(7) Uani 1 1 d . . . . .
C5 C 0.3480(4) -0.0829(4) 0.03995(12) 0.0214(8) Uani 1 1 d . . . . .
H5A H 0.380996 -0.157397 0.021069 0.026 Uiso 1 1 calc R U . . .
H5B H 0.369744 0.005264 0.025803 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0419(4) 0.3921(5) 0.24558(15) 0.0292(9) Uani 1 1 d . . . . .
H7A H -0.002073 0.438205 0.221130 0.044 Uiso 1 1 calc R U . . .
H7B H 0.061473 0.458402 0.269143 0.044 Uiso 1 1 calc R U . . .
H7C H -0.010165 0.319538 0.257828 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2941(4) 0.4644(5) 0.20562(16) 0.0349(10) Uani 1 1 d . . . . .
H11A H 0.375915 0.430474 0.197541 0.052 Uiso 1 1 calc R U . . .
H11B H 0.301820 0.529064 0.230523 0.052 Uiso 1 1 calc R U . . .
H11C H 0.256666 0.510618 0.179809 0.052 Uiso 1 1 calc R U . . .
C1 C 0.3354(4) 0.2834(4) 0.07187(13) 0.0242(8) Uani 1 1 d . . . . .
H1A H 0.337395 0.368222 0.089919 0.029 Uiso 1 1 calc R U . . .
H1B H 0.419625 0.274058 0.059743 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2893(5) 0.2367(5) -0.03121(15) 0.0397(11) Uani 1 1 d . . . . .
H2A H 0.379072 0.239663 -0.034291 0.059 Uiso 1 1 calc R U . . .
H2B H 0.250556 0.279113 -0.057477 0.059 Uiso 1 1 calc R U . . .
H2C H 0.262219 0.141462 -0.028846 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0696(4) 0.3021(6) 0.02853(17) 0.0394(11) Uani 1 1 d . . . . .
H8A H 0.054801 0.203709 0.031350 0.059 Uiso 1 1 calc R U . . .
H8B H 0.025025 0.337303 0.002342 0.059 Uiso 1 1 calc R U . . .
H8C H 0.040677 0.348821 0.055472 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2592(5) 0.5246(5) 0.00728(17) 0.0416(12) Uani 1 1 d . . . . .
H12A H 0.231883 0.579826 0.032678 0.062 Uiso 1 1 calc R U . . .
H12B H 0.208627 0.546102 -0.019073 0.062 Uiso 1 1 calc R U . . .
H12C H 0.345764 0.544909 0.000954 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2703(4) 0.2302(5) 0.27397(14) 0.0332(10) Uani 1 1 d . . . . .
H9A H 0.220523 0.152686 0.284110 0.050 Uiso 1 1 calc R U . . .
H9B H 0.277929 0.297225 0.298173 0.050 Uiso 1 1 calc R U . . .
H9C H 0.352343 0.197807 0.265553 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3977(4) -0.2280(4) 0.10488(14) 0.0241(8) Uani 1 1 d . . . . .
H10A H 0.457906 -0.290158 0.090684 0.029 Uiso 1 1 calc R U . . .
H10B H 0.314089 -0.266902 0.100887 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4278(4) -0.2103(4) 0.15463(13) 0.0238(8) Uani 1 1 d . . . . .
H13A H 0.422306 -0.298973 0.170423 0.029 Uiso 1 1 calc R U . . .
H13B H 0.512027 -0.173247 0.158678 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3385(5) -0.1082(5) 0.22103(13) 0.0324(10) Uani 1 1 d . . . . .
H14A H 0.418535 -0.073221 0.231192 0.049 Uiso 1 1 calc R U . . .
H14B H 0.325660 -0.200081 0.233184 0.049 Uiso 1 1 calc R U . . .
H14C H 0.272939 -0.047405 0.231462 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2065(4) -0.0958(4) 0.04255(13) 0.0222(8) Uani 1 1 d . . . . .
H16A H 0.167573 -0.059728 0.014917 0.027 Uiso 1 1 calc R U . . .
H16B H 0.182360 -0.192772 0.046071 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0066(4) -0.1462(4) 0.12316(14) 0.0261(8) Uani 1 1 d . . . . .
H18A H 0.056681 -0.135173 0.150735 0.031 Uiso 1 1 calc R U . . .
H18B H -0.081486 -0.144259 0.131591 0.031 Uiso 1 1 calc R U . . .
C17 C 0.0337(3) -0.0283(4) 0.09082(14) 0.0223(8) Uani 1 1 d . . . . .
H17A H -0.011331 -0.043958 0.062357 0.027 Uiso 1 1 calc R U . . .
H17B H 0.003460 0.058341 0.103860 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0027(6) -0.3888(5) 0.1313(2) 0.0534(14) Uani 1 1 d . . . . .
H4A H 0.030428 -0.474403 0.117592 0.080 Uiso 1 1 calc R U . . .
H4B H -0.086826 -0.391521 0.135110 0.080 Uiso 1 1 calc R U . . .
H4C H 0.042901 -0.377349 0.160471 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6863(4) 0.1534(5) 0.08129(14) 0.0317(9) Uani 1 1 d . . . . .
H15A H 0.701943 0.055581 0.085602 0.047 Uiso 1 1 calc R U . . .
H15B H 0.758320 0.196056 0.067502 0.047 Uiso 1 1 calc R U . . .
H15C H 0.614219 0.165485 0.061760 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8079(4) 0.2193(6) 0.17017(16) 0.0433(13) Uani 1 1 d . . . . .
H6A H 0.800574 0.263558 0.199431 0.065 Uiso 1 1 calc R U . . .
H6B H 0.874096 0.262916 0.153228 0.065 Uiso 1 1 calc R U . . .
H6C H 0.826898 0.122188 0.174332 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6293(4) 0.4281(4) 0.12890(18) 0.0345(10) Uani 1 1 d . . . . .
H3A H 0.548629 0.442264 0.114724 0.052 Uiso 1 1 calc R U . . .
H3B H 0.693892 0.464597 0.109523 0.052 Uiso 1 1 calc R U . . .
H3C H 0.631831 0.475367 0.157786 0.052 Uiso 1 1 calc R U . . .


_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 C24 2.352(4) . ?
Lu1 O41 2.414(3) . ?
Lu1 C54 2.375(4) . ?
Lu1 O 2.472(2) . ?
Lu1 O2 2.470(2) . ?
Lu1 C1 2.367(4) . ?
Si4 C54 1.836(4) . ?
Si4 C15 1.875(4) . ?
Si4 C6 1.874(4) . ?
Si4 C3 1.869(4) . ?
Si5 C1 1.836(4) . ?
Si5 C2 1.877(4) . ?
Si5 C8 1.874(5) . ?
Si5 C12 1.879(5) . ?
Si6 C24 1.843(4) . ?
Si6 C7 1.885(4) . ?
Si6 C11 1.880(4) . ?
Si6 C9 1.877(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O41 C5 1.440(4) . ?
O41 C10 1.448(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O C13 1.438(5) . ?
O C14 1.438(4) . ?
O2 C16 1.441(4) . ?
O2 C17 1.452(4) . ?
O4 C18 1.408(5) . ?
O4 C4 1.423(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C16 1.512(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C13 1.499(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.504(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Lu1 O41 145.89(11) . . ?
C24 Lu1 C54 106.37(13) . . ?
C24 Lu1 O 90.34(11) . . ?
C24 Lu1 O2 89.40(10) . . ?
C24 Lu1 C1 101.22(14) . . ?
O41 Lu1 O 66.29(8) . . ?
O41 Lu1 O2 64.96(8) . . ?
C54 Lu1 O41 95.95(11) . . ?
C54 Lu1 O 84.02(11) . . ?
C54 Lu1 O2 160.52(11) . . ?
O2 Lu1 O 84.54(9) . . ?
C1 Lu1 O41 100.46(12) . . ?
C1 Lu1 C54 98.76(13) . . ?
C1 Lu1 O 166.72(12) . . ?
C1 Lu1 O2 89.02(11) . . ?
C54 Si4 C15 110.49(19) . . ?
C54 Si4 C6 114.1(2) . . ?
C54 Si4 C3 111.76(19) . . ?
C6 Si4 C15 104.6(2) . . ?
C3 Si4 C15 108.7(2) . . ?
C3 Si4 C6 106.9(2) . . ?
C1 Si5 C2 112.5(2) . . ?
C1 Si5 C8 113.0(2) . . ?
C1 Si5 C12 112.6(2) . . ?
C2 Si5 C12 105.9(2) . . ?
C8 Si5 C2 105.9(2) . . ?
C8 Si5 C12 106.2(2) . . ?
C24 Si6 C7 113.88(18) . . ?
C24 Si6 C11 111.29(19) . . ?
C24 Si6 C9 112.39(19) . . ?
C11 Si6 C7 106.4(2) . . ?
C9 Si6 C7 105.5(2) . . ?
C9 Si6 C11 107.0(2) . . ?
Lu1 C24 H24A 106.1 . . ?
Lu1 C24 H24B 106.1 . . ?
Si6 C24 Lu1 124.92(19) . . ?
Si6 C24 H24A 106.1 . . ?
Si6 C24 H24B 106.1 . . ?
H24A C24 H24B 106.3 . . ?
C5 O41 Lu1 107.5(2) . . ?
C5 O41 C10 113.2(3) . . ?
C10 O41 Lu1 118.6(2) . . ?
Lu1 C54 H54A 106.5 . . ?
Lu1 C54 H54B 106.5 . . ?
Si4 C54 Lu1 123.35(18) . . ?
Si4 C54 H54A 106.5 . . ?
Si4 C54 H54B 106.5 . . ?
H54A C54 H54B 106.5 . . ?
C13 O Lu1 112.6(2) . . ?
C13 O C14 111.7(3) . . ?
C14 O Lu1 119.2(2) . . ?
C16 O2 Lu1 119.0(2) . . ?
C16 O2 C17 113.2(3) . . ?
C17 O2 Lu1 127.6(2) . . ?
C18 O4 C4 111.4(3) . . ?
O41 C5 H5A 109.4 . . ?
O41 C5 H5B 109.4 . . ?
O41 C5 C16 111.0(3) . . ?
H5A C5 H5B 108.0 . . ?
C16 C5 H5A 109.4 . . ?
C16 C5 H5B 109.4 . . ?
Si6 C7 H7A 109.5 . . ?
Si6 C7 H7B 109.5 . . ?
Si6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Lu1 C1 H1A 102.9 . . ?
Lu1 C1 H1B 102.9 . . ?
Si5 C1 Lu1 136.8(2) . . ?
Si5 C1 H1A 102.9 . . ?
Si5 C1 H1B 102.9 . . ?
H1A C1 H1B 105.1 . . ?
Si5 C2 H2A 109.5 . . ?
Si5 C2 H2B 109.5 . . ?
Si5 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si5 C8 H8A 109.5 . . ?
Si5 C8 H8B 109.5 . . ?
Si5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si6 C9 H9A 109.5 . . ?
Si6 C9 H9B 109.5 . . ?
Si6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O41 C10 H10A 110.5 . . ?
O41 C10 H10B 110.5 . . ?
O41 C10 C13 106.4(3) . . ?
H10A C10 H10B 108.6 . . ?
C13 C10 H10A 110.5 . . ?
C13 C10 H10B 110.5 . . ?
O C13 C10 106.0(3) . . ?
O C13 H13A 110.5 . . ?
O C13 H13B 110.5 . . ?
C10 C13 H13A 110.5 . . ?
C10 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
O C14 H14A 109.5 . . ?
O C14 H14B 109.5 . . ?
O C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C16 C5 106.9(3) . . ?
O2 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
C5 C16 H16A 110.3 . . ?
C5 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O4 C18 H18A 109.6 . . ?
O4 C18 H18B 109.6 . . ?
O4 C18 C17 110.1(3) . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
O2 C17 C18 111.9(3) . . ?
O2 C17 H17A 109.2 . . ?
O2 C17 H17B 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C3 H3A 109.5 . . ?
Si4 C3 H3B 109.5 . . ?
Si4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Lu1 O41 C5 C16 -62.6(3) . . . . ?
Lu1 O41 C10 C13 -38.0(4) . . . . ?
Lu1 O C13 C10 -54.0(3) . . . . ?
Lu1 O2 C16 C5 -0.2(4) . . . . ?
Lu1 O2 C17 C18 -83.4(3) . . . . ?
O41 C5 C16 O2 40.5(4) . . . . ?
O41 C10 C13 O 58.5(4) . . . . ?
O4 C18 C17 O2 -66.5(4) . . . . ?
C5 O41 C10 C13 -165.3(3) . . . . ?
C7 Si6 C24 Lu1 166.4(2) . . . . ?
C11 Si6 C24 Lu1 46.2(3) . . . . ?
C2 Si5 C1 Lu1 -85.0(4) . . . . ?
C8 Si5 C1 Lu1 34.9(4) . . . . ?
C12 Si5 C1 Lu1 155.3(3) . . . . ?
C9 Si6 C24 Lu1 -73.7(3) . . . . ?
C10 O41 C5 C16 70.3(4) . . . . ?
C14 O C13 C10 168.7(3) . . . . ?
C16 O2 C17 C18 90.8(4) . . . . ?
C17 O2 C16 C5 -174.9(3) . . . . ?
C4 O4 C18 C17 -176.4(4) . . . . ?
C15 Si4 C54 Lu1 -46.8(3) . . . . ?
C6 Si4 C54 Lu1 -164.3(2) . . . . ?
C3 Si4 C54 Lu1 74.4(3) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8927(5)
2 0.1073(5)

####################################################################### 
# 
# 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_pla24028_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2351146'
_audit_update_record             
;
2024-09-04 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C18 H47 Lu O3 Si3)'
_chemical_formula_sum            'C18 H47 Lu O3 Si3'
_chemical_formula_weight         570.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Lu Si3 C20 H20 O3'
_chemical_oxdiff_usercomment     ET-253
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   19.06420(10)
_cell_length_b                   15.98610(10)
_cell_length_c                   19.10330(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.1660(10)
_cell_angle_gamma                90
_cell_volume                     5562.61(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    78258
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5130
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    8.122
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -3 3 0.0554
-10 6 3 0.0677
-5 -9 1 0.0567
12 1 -3 0.1130
12 -3 -3 0.1095
0 10 0 0.0917
-10 3 -4 0.0480
-9 -3 -5 0.0433
-2 -10 -3 0.0673
3 -3 10 0.0772
0 5 10 0.0732
-2 0 -11 0.1017
4 -9 4 0.0779
0 -5 -10 0.0924
-3 6 -8 0.0975
-8 -4 11 0.0617
-2 -9 5 0.0614
-7 7 7 0.0732
9 1 6 0.0696
8 -6 3 0.0840

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.6564 -3.4492 2.8471 -0.2829 0.9546 0.0939
-9.7103 6.4338 2.6919 -0.1738 0.5855 -0.7919
-5.4148 -9.3205 1.0570 -0.1827 0.6173 0.7652
12.2896 1.1328 -3.0879 0.2816 -0.9500 0.1350
11.8121 -3.0815 -3.1113 0.2429 -0.8191 0.5197
-0.0900 10.3739 0.3798 0.0669 -0.2270 -0.9716
-9.7778 2.5883 -3.7382 -0.7189 0.5513 -0.4235
-8.8507 -3.2858 -4.7590 -0.7850 0.6023 0.1448
-2.2635 -9.5751 -3.3513 -0.4092 0.3143 0.8566
2.8462 -3.1056 10.1254 0.9416 0.0743 0.3284
0.2583 5.0719 10.2525 0.8716 0.0685 -0.4855
-2.0769 0.1609 -11.0590 -0.9962 -0.0786 -0.0370
3.5880 -8.6570 4.4971 0.4907 0.0390 0.8704
-0.2147 -5.1772 -10.1981 -0.8656 -0.0681 0.4961
-3.3513 5.6868 -8.3827 -0.8106 -0.0641 -0.5821
-7.7529 -3.6825 10.5173 0.5140 0.8391 0.1783
-2.2758 -9.3887 5.2304 0.2949 0.4819 0.8251
-7.2451 7.2190 7.0784 0.2955 0.4818 -0.8250
8.7492 0.9179 5.7199 0.8504 -0.5210 0.0729
8.1842 -5.9366 3.3257 0.6034 -0.3700 0.7064

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            123523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.199
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 111.00   0.50    0.23    --  113.25-125.00 150.00  134
  2  ω     45.00  70.00   0.50    0.23    --  113.25-125.00  90.00   50
  3  ω     52.00  77.00   0.50    0.23    --  113.25-125.00 120.00   50
  4  ω     79.00 105.00   0.50    0.23    --  113.25-125.00  90.00   52
  5  ω     75.00 111.00   0.50    0.23    --  113.25-125.00  30.00   72
  6  ω     53.00  78.00   0.50    0.23    --  113.25-125.00   0.00   50
  7  ω     45.00  72.00   0.50    0.23    --  113.25 -94.00   0.00   54
  8  ω     78.00 106.00   0.50    0.23    --  113.25 -94.00   0.00   56
  9  ω     61.00 104.00   0.50    0.23    --  113.25 -94.00 -90.00   86
 10  ω     77.00 106.00   0.50    0.23    --  113.25 -94.00-150.00   58
 11  ω     44.00  76.00   0.50    0.23    --  113.25-125.00-180.00   64
 12  ω     77.00 103.00   0.50    0.23    --  113.25-125.00-150.00   52
 13  ω     44.00 104.00   0.50    0.23    --  113.25 -94.00-120.00  120
 14  ω     42.00 106.00   0.50    0.23    --  113.25 -94.00 -60.00  128
 15  ω     81.00 106.00   0.50    0.23    --  113.25 -94.00  30.00   50
 16  ω     72.00 106.00   0.50    0.23    --  113.25 -94.00  60.00   68
 17  ω     67.00 106.00   0.50    0.23    --  113.25 -94.00 120.00   78
 18  ω     80.00 105.00   0.50    0.23    --  113.25 -94.00 150.00   50
 19  ω     72.00 112.00   0.50    0.23    --  113.25 -82.00 137.46   80
 20  ω     54.00  80.00   0.50    0.23    --  113.25 -94.00  30.00   52
 21  ω     95.00 123.00   0.50    0.23    --  113.25 -84.00-132.81   56
 22  ω    106.00 137.00   0.50    0.23    --  113.25 -78.00 -66.12   62
 23  ω     49.00  75.00   0.50    0.23    --  113.25 -77.00-150.00   52
 24  ω     50.00  88.00   0.50    0.23    --  113.25 -78.00 -66.12   76
 25  ω     61.00  87.00   0.50    0.23    --  113.25 -77.00-120.00   52
 26  ω     47.00  73.00   0.50    0.23    --  113.25 -77.00 -30.00   52
 27  ω     42.00  88.00   0.50    0.23    --  113.25 -77.00  60.00   92
 28  ω     47.00  77.00   0.50    0.23    --  113.25 -77.00 120.00   60
 29  ω     42.00  70.00   0.50    0.23    --  113.25 -77.00 150.00   56
 30  ω     86.00 112.00   0.50    0.23    --  113.25 -77.00 150.00   52
 31  ω     95.00 135.00   0.50    0.23    --  113.25 -75.00 165.38   80
 32  ω     86.00 129.00   0.50    0.23    --  113.25 -75.00 -28.03   86
 33  ω     45.00  70.00   0.50    0.23    --  113.25 -61.00  60.00   50
 34  ω     42.00  67.00   0.50    0.23    --  113.25 -61.00  90.00   50
 35  ω     43.00  71.00   0.50    0.23    --  113.25 -61.00 -60.00   56
 36  ω     43.00  71.00   0.50    0.23    --  113.25 -61.00-120.00   56
 37  ω     43.00  71.00   0.50    0.23    --  113.25 -61.00-180.00   56
 38  ω    143.00 178.00   0.50    0.23    --  113.25 125.00-120.00   70
 39  ω    141.00 177.00   0.50    0.23    --  113.25 125.00 -60.00   72
 40  ω    103.00 162.00   0.50    0.23    --  113.25 125.00   0.00  118
 41  ω     97.00 129.00   0.50    0.23    --  113.25 125.00 150.00   64
 42  ω    134.00 164.00   0.50    0.23    --  113.25 125.00 150.00   60
 43  ω    110.00 178.00   0.50    0.23    --  113.25  77.00 150.00  136
 44  ω    152.00 178.00   0.50    0.23    --  113.25  77.00  30.00   52
 45  ω    147.00 178.00   0.50    0.23    --  113.25  77.00 -30.00   62
 46  ω    112.00 137.00   0.50    0.23    --  113.25  77.00 -30.00   50
 47  ω    116.00 148.00   0.50    0.23    --  113.25  61.00 -90.00   64
 48  ω    113.00 138.00   0.50    0.23    --  113.25  77.00-120.00   50
 49  ω    110.00 136.00   0.50    0.23    --  113.25  61.00-120.00   52
 50  ω    112.00 140.00   0.50    0.23    --  113.25  61.00-180.00   56
 51  ω    153.00 178.00   0.50    0.23    --  113.25  61.00-180.00   50
 52  ω    102.00 149.00   0.50    0.23    --  113.25  45.00-180.00   94
 53  ω    149.00 178.00   0.50    0.23    --  113.25  61.00-120.00   58
 54  ω    105.00 177.00   0.50    0.23    --  113.25  45.00 -60.00  144
 55  ω    107.00 133.00   0.50    0.23    --  113.25  61.00   0.00   52
 56  ω    151.00 177.00   0.50    0.23    --  113.25  45.00 -30.00   52
 57  ω    139.00 177.00   0.50    0.23    --  113.25  61.00   0.00   76
 58  ω    104.00 145.00   0.50    0.23    --  113.25  45.00 -30.00   82
 59  ω    118.00 165.00   0.50    0.23    --  113.25  45.00  60.00   94
 60  ω    114.00 139.00   0.50    0.23    --  113.25  30.00 120.00   50
 61  ω    130.00 176.00   0.50    0.23    --  113.25  45.00 150.00   92
 62  ω    123.00 149.00   0.50    0.23    --  113.25  45.00 120.00   52
 63  ω    112.00 137.00   0.50    0.23    --  113.25  45.00  90.00   50
 64  ω    115.00 159.00   0.50    0.23    --  113.25  15.00 -30.00   88
 65  ω    141.00 171.00   0.50    0.23    --  113.25  15.00 -90.00   60
 66  ω    127.00 171.00   0.50    0.23    --  113.25  15.00-120.00   88
 67  ω     34.00  94.00   0.50    0.06    --   47.94-125.00 -60.00  120
 68  ω      0.00  80.00   0.50    0.06    --   47.94 -99.00-180.00  160
 69  ω      0.00  80.00   0.50    0.06    --   47.94 -99.00-180.00  160
 70  ω    -63.00  25.00   0.50    0.06    --  -47.94  57.00-180.00  176
 71  ω    -63.00  25.00   0.50    0.06    --  -47.94  57.00-180.00  176
 72  ω    -16.00  28.00   0.50    0.06    --  -47.94  19.00-180.00   88
 73  ω    -16.00  28.00   0.50    0.06    --  -47.94  19.00 -30.00   88
 74  ω    -16.00  28.00   0.50    0.06    --  -47.94  19.00 -60.00   88
 75  ω    -16.00  28.00   0.50    0.06    --  -47.94  19.00   0.00   88
 76  ω    -63.00  25.00   0.50    0.06    --  -47.94  57.00  60.00  176
 77  ω    -63.00  25.00   0.50    0.06    --  -47.94  57.00  60.00  176
 78  ω   -120.00 -35.00   0.50    0.06    --  -47.94 -42.00  43.67  170
 79  ω   -163.00-106.00   0.50    0.23    --  -91.75 -61.00 120.00  114
 80  ω   -163.00 -93.00   0.50    0.23    --  -91.75 -50.00-123.97  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431711000
_diffrn_orient_matrix_UB_12      0.0038219000
_diffrn_orient_matrix_UB_13      0.0820305000
_diffrn_orient_matrix_UB_21      -0.0701499000
_diffrn_orient_matrix_UB_22      -0.0232198000
_diffrn_orient_matrix_UB_23      0.0199395000
_diffrn_orient_matrix_UB_31      0.0191941000
_diffrn_orient_matrix_UB_32      -0.0934324000
_diffrn_orient_matrix_UB_33      -0.0016159000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11204
_reflns_number_total             12072
_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       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.112a 64-bit (release 01-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.081
_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)+(0.0437P)²+10.5226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C38 \\sim C40: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
Si7 \\sim Si9 \\sim Si6 \\sim Si8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Si9 \\sim Si8: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
Uanis(C45) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(Si1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Si6)=Sof(Si8)=Sof(Si4)=Sof(O7)=Sof(O9)=Sof(O8)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(Si7)=Sof(Si9)=Sof(Si5)=Sof(O4)=Sof(O6)=Sof(O5)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C53(H53A,H53B), C22(H22A,H22B), C51(H51A,H51B), C20(H20A,
 H20B), C50(H50A,H50B), C52(H52A,H52B), C23(H23A,H23B), C21(H21A,H21B),
 C44(H44A,H44B), C19(H19A,H19B), C46(H46A,H46B), C45(H45A,H45B), C47(H47A,H47B),
  C15(H15A,H15B), C14(H14A,H14B), C16(H16A,H16B), C1(H1A,H1B), C3(H3A,H3B),
 C17(H17A,H17B), C2(H2A,H2B)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C36(H36A,H36B,H36C), C54(H54A,H54B,
 H54C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C49(H49A,
 H49B,H49C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C29(H29A,H29B,H29C),
 C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C27(H27A,H27B,H27C), C33(H33A,H33B,
 H33C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C25(H25A,
 H25B,H25C), C31(H31A,H31B,H31C), C48(H48A,H48B,H48C), C39(H39A,H39B,H39C),
 C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C),
 C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C)
;
_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
Lu2 Lu 0.17907(2) 0.77904(2) 0.31174(2) 0.03490(6) Uani 1 1 d . . . . .
Si7 Si 0.04635(9) 0.67296(12) 0.14156(8) 0.0289(4) Uani 0.546(2) 1 d . U P A 1
Si9 Si 0.1437(4) 0.6057(6) 0.4283(5) 0.0450(13) Uani 0.546(2) 1 d . U P A 1
Si5 Si 0.06888(15) 0.93309(17) 0.37576(14) 0.0295(5) Uani 0.546(2) 1 d . . P A
1
Si6 Si 0.03070(10) 0.73204(13) 0.14250(10) 0.0277(5) Uani 0.454(2) 1 d . U P A
2
Si8 Si 0.1568(4) 0.6047(6) 0.4201(6) 0.0336(11) Uani 0.454(2) 1 d . U P A 2
Si4 Si 0.08879(17) 0.94603(18) 0.40145(16) 0.0254(5) Uani 0.454(2) 1 d . . P A
2
O4 O 0.3056(2) 0.7413(3) 0.3182(3) 0.0449(11) Uani 0.546(2) 1 d . . P A 1
O6 O 0.1892(2) 0.8598(3) 0.2059(3) 0.0400(10) Uani 0.546(2) 1 d . . P A 1
O5 O 0.2612(3) 0.8901(3) 0.3479(3) 0.0440(11) Uani 0.546(2) 1 d . . P A 1
O7 O 0.3097(4) 0.8240(5) 0.3806(4) 0.0510(18) Uani 0.454(2) 1 d . . P A 2
O9 O 0.2449(3) 0.7659(3) 0.2229(3) 0.0345(11) Uani 0.454(2) 1 d . . P A 2
O8 O 0.2214(3) 0.9124(4) 0.2736(3) 0.0339(11) Uani 0.454(2) 1 d . . P A 2
C24 C 0.2007(4) 0.6987(4) 0.4194(4) 0.0435(16) Uani 0.546(2) 1 d . . P A 1
H24A H 0.252022 0.678751 0.431304 0.052 Uiso 0.546(2) 1 calc R U P A 1
H24B H 0.198892 0.738019 0.458877 0.052 Uiso 0.546(2) 1 calc R U P A 1
C53 C 0.2037(5) 0.9427(5) 0.2322(6) 0.0496(19) Uani 0.546(2) 1 d . . P A 1
H53A H 0.162706 0.962998 0.249527 0.059 Uiso 0.546(2) 1 calc R U P A 1
H53B H 0.207551 0.979727 0.191903 0.059 Uiso 0.546(2) 1 calc R U P A 1
C35 C 0.0411(6) 0.7659(6) 0.0810(6) 0.042(2) Uani 0.546(2) 1 d . . P A 1
H35A H 0.050238 0.816879 0.110913 0.063 Uiso 0.546(2) 1 calc R U P A 1
H35B H -0.007897 0.768870 0.045509 0.063 Uiso 0.546(2) 1 calc R U P A 1
H35C H 0.078083 0.760852 0.054968 0.063 Uiso 0.546(2) 1 calc R U P A 1
C22 C 0.1344(3) 0.6700(4) 0.2155(3) 0.0335(12) Uani 0.546(2) 1 d . . P A 1
H22A H 0.173147 0.664353 0.190861 0.040 Uiso 0.546(2) 1 calc R U P A 1
H22B H 0.134346 0.616825 0.242078 0.040 Uiso 0.546(2) 1 calc R U P A 1
C51 C 0.3273(5) 0.8588(8) 0.3976(6) 0.057(2) Uani 0.546(2) 1 d . . P A 1
H51A H 0.316163 0.833609 0.440467 0.068 Uiso 0.546(2) 1 calc R U P A 1
H51B H 0.361820 0.905741 0.415383 0.068 Uiso 0.546(2) 1 calc R U P A 1
C20 C 0.0744(3) 0.8485(3) 0.3119(3) 0.0290(11) Uani 0.546(2) 1 d . . P A 1
H20A H 0.054212 0.872069 0.262025 0.035 Uiso 0.546(2) 1 calc R U P A 1
H20B H 0.039276 0.805066 0.317047 0.035 Uiso 0.546(2) 1 calc R U P A 1
C41 C 0.1675(6) 0.5136(5) 0.3842(5) 0.066(2) Uani 0.546(2) 1 d . . P A 1
H41A H 0.218806 0.517439 0.384350 0.098 Uiso 0.546(2) 1 calc R U P A 1
H41B H 0.135619 0.510459 0.333537 0.098 Uiso 0.546(2) 1 calc R U P A 1
H41C H 0.160716 0.463409 0.410893 0.098 Uiso 0.546(2) 1 calc R U P A 1
C36 C 0.0319(4) 0.5757(4) 0.0829(4) 0.0378(13) Uani 0.546(2) 1 d . . P A 1
H36A H 0.072731 0.569264 0.062060 0.057 Uiso 0.546(2) 1 calc R U P A 1
H36B H -0.014263 0.580644 0.043271 0.057 Uiso 0.546(2) 1 calc R U P A 1
H36C H 0.029589 0.526756 0.113074 0.057 Uiso 0.546(2) 1 calc R U P A 1
C54 C 0.2261(5) 0.8359(5) 0.1524(5) 0.0455(18) Uani 0.546(2) 1 d . . P A 1
H54A H 0.277941 0.851901 0.170371 0.068 Uiso 0.546(2) 1 calc R U P A 1
H54B H 0.202941 0.864460 0.105932 0.068 Uiso 0.546(2) 1 calc R U P A 1
H54C H 0.222220 0.775262 0.144904 0.068 Uiso 0.546(2) 1 calc R U P A 1
C34 C -0.0346(4) 0.6790(5) 0.1787(4) 0.0453(16) Uani 0.546(2) 1 d . . P A 1
H34A H -0.033660 0.631188 0.211100 0.068 Uiso 0.546(2) 1 calc R U P A 1
H34B H -0.080171 0.677906 0.138049 0.068 Uiso 0.546(2) 1 calc R U P A 1
H34C H -0.032153 0.731093 0.206419 0.068 Uiso 0.546(2) 1 calc R U P A 1
C30 C 0.1317(4) 0.9125(5) 0.4706(3) 0.0477(17) Uani 0.546(2) 1 d . . P A 1
H30A H 0.127071 0.957955 0.503405 0.072 Uiso 0.546(2) 1 calc R U P A 1
H30B H 0.182605 0.909518 0.469056 0.072 Uiso 0.546(2) 1 calc R U P A 1
H30C H 0.118283 0.859390 0.488799 0.072 Uiso 0.546(2) 1 calc R U P A 1
C50 C 0.3640(4) 0.7931(6) 0.3618(5) 0.061(2) Uani 0.546(2) 1 d . . P A 1
H50A H 0.390608 0.820272 0.330607 0.073 Uiso 0.546(2) 1 calc R U P A 1
H50B H 0.399244 0.759198 0.399583 0.073 Uiso 0.546(2) 1 calc R U P A 1
C28 C 0.0972(15) 1.0364(13) 0.3454(12) 0.041(3) Uani 0.546(2) 1 d . . P A 1
H28A H 0.068063 1.047519 0.294726 0.062 Uiso 0.546(2) 1 calc R U P A 1
H28B H 0.149364 1.034585 0.348527 0.062 Uiso 0.546(2) 1 calc R U P A 1
H28C H 0.088761 1.080993 0.377267 0.062 Uiso 0.546(2) 1 calc R U P A 1
C49 C 0.3325(4) 0.6659(5) 0.2953(5) 0.0536(19) Uani 0.546(2) 1 d . . P A 1
H49A H 0.354250 0.630568 0.338167 0.080 Uiso 0.546(2) 1 calc R U P A 1
H49B H 0.369787 0.679460 0.271159 0.080 Uiso 0.546(2) 1 calc R U P A 1
H49C H 0.291830 0.635900 0.260998 0.080 Uiso 0.546(2) 1 calc R U P A 1
C38 C 0.048(2) 0.6377(16) 0.3886(16) 0.044(3) Uani 0.546(2) 1 d . U P A 1
H38A H 0.031345 0.621762 0.336738 0.066 Uiso 0.546(2) 1 calc R U P A 1
H38B H 0.044113 0.698431 0.392971 0.066 Uiso 0.546(2) 1 calc R U P A 1
H38C H 0.017410 0.609881 0.414746 0.066 Uiso 0.546(2) 1 calc R U P A 1
C52 C 0.2740(8) 0.9461(10) 0.2938(6) 0.052(3) Uani 0.546(2) 1 d . U P A 1
H52A H 0.315951 0.927011 0.277454 0.062 Uiso 0.546(2) 1 calc R U P A 1
H52B H 0.283855 1.003608 0.313536 0.062 Uiso 0.546(2) 1 calc R U P A 1
C42 C 0.1651(6) 0.5747(7) 0.5296(5) 0.071(3) Uani 0.546(2) 1 d . . P A 1
H42A H 0.135716 0.525799 0.533907 0.107 Uiso 0.546(2) 1 calc R U P A 1
H42B H 0.153165 0.621458 0.557295 0.107 Uiso 0.546(2) 1 calc R U P A 1
H42C H 0.217398 0.561192 0.549319 0.107 Uiso 0.546(2) 1 calc R U P A 1
C29 C -0.0262(4) 0.9472(6) 0.3862(4) 0.054(2) Uani 0.546(2) 1 d . . P A 1
H29A H -0.062012 0.953384 0.337743 0.080 Uiso 0.546(2) 1 calc R U P A 1
H29B H -0.026975 0.997305 0.415524 0.080 Uiso 0.546(2) 1 calc R U P A 1
H29C H -0.038823 0.898122 0.410833 0.080 Uiso 0.546(2) 1 calc R U P A 1
C23 C 0.1988(4) 0.6443(4) 0.3515(4) 0.0300(14) Uani 0.454(2) 1 d . . P A 2
H23A H 0.182260 0.607718 0.307943 0.036 Uiso 0.454(2) 1 calc R U P A 2
H23B H 0.252556 0.636612 0.371731 0.036 Uiso 0.454(2) 1 calc R U P A 2
C40 C 0.053(3) 0.623(2) 0.401(2) 0.050(4) Uani 0.454(2) 1 d . U P A 2
H40A H 0.031562 0.574815 0.418961 0.074 Uiso 0.454(2) 1 calc R U P A 2
H40B H 0.030305 0.628429 0.347855 0.074 Uiso 0.454(2) 1 calc R U P A 2
H40C H 0.045017 0.673691 0.425581 0.074 Uiso 0.454(2) 1 calc R U P A 2
C43 C 0.3570(6) 0.7764(8) 0.4355(7) 0.081(4) Uani 0.454(2) 1 d . . P A 2
H43A H 0.328400 0.738879 0.457061 0.121 Uiso 0.454(2) 1 calc R U P A 2
H43B H 0.386938 0.813524 0.473499 0.121 Uiso 0.454(2) 1 calc R U P A 2
H43C H 0.389154 0.743222 0.414550 0.121 Uiso 0.454(2) 1 calc R U P A 2
C21 C 0.0654(4) 0.7867(4) 0.2309(4) 0.0272(13) Uani 0.454(2) 1 d . . P A 2
H21A H 0.031334 0.771228 0.259109 0.033 Uiso 0.454(2) 1 calc R U P A 2
H21B H 0.056979 0.846887 0.219275 0.033 Uiso 0.454(2) 1 calc R U P A 2
C44 C 0.3443(5) 0.8932(7) 0.3540(7) 0.064(3) Uani 0.454(2) 1 d . . P A 2
H44A H 0.368590 0.872911 0.318033 0.076 Uiso 0.454(2) 1 calc R U P A 2
H44B H 0.381601 0.920139 0.395124 0.076 Uiso 0.454(2) 1 calc R U P A 2
C19 C 0.1547(4) 0.8592(4) 0.4143(4) 0.0321(14) Uani 0.454(2) 1 d . . P A 2
H19A H 0.139688 0.817509 0.445495 0.039 Uiso 0.454(2) 1 calc R U P A 2
H19B H 0.202643 0.881673 0.443952 0.039 Uiso 0.454(2) 1 calc R U P A 2
C27 C 0.1000(15) 1.0208(15) 0.3300(14) 0.036(3) Uani 0.454(2) 1 d . . P A 2
H27A H 0.065695 1.067538 0.325560 0.054 Uiso 0.454(2) 1 calc R U P A 2
H27B H 0.089728 0.991814 0.282866 0.054 Uiso 0.454(2) 1 calc R U P A 2
H27C H 0.150426 1.042138 0.344274 0.054 Uiso 0.454(2) 1 calc R U P A 2
C33 C -0.0727(5) 0.7248(6) 0.1081(6) 0.055(3) Uani 0.454(2) 1 d . . P A 2
H33A H -0.093852 0.781032 0.105356 0.083 Uiso 0.454(2) 1 calc R U P A 2
H33B H -0.090458 0.690433 0.141843 0.083 Uiso 0.454(2) 1 calc R U P A 2
H33C H -0.087451 0.699237 0.059330 0.083 Uiso 0.454(2) 1 calc R U P A 2
C26 C 0.0990(4) 1.0100(4) 0.4869(4) 0.0342(15) Uani 0.454(2) 1 d . . P A 2
H26A H 0.088065 0.974911 0.524473 0.051 Uiso 0.454(2) 1 calc R U P A 2
H26B H 0.064783 1.057280 0.475497 0.051 Uiso 0.454(2) 1 calc R U P A 2
H26C H 0.149408 1.030983 0.505190 0.051 Uiso 0.454(2) 1 calc R U P A 2
C32 C 0.0659(5) 0.6217(6) 0.1479(5) 0.047(2) Uani 0.454(2) 1 d . . P A 2
H32A H 0.047071 0.594881 0.099827 0.070 Uiso 0.454(2) 1 calc R U P A 2
H32B H 0.049338 0.590394 0.184155 0.070 Uiso 0.454(2) 1 calc R U P A 2
H32C H 0.119697 0.622300 0.162401 0.070 Uiso 0.454(2) 1 calc R U P A 2
C46 C 0.2124(5) 0.9086(5) 0.1953(5) 0.0386(17) Uani 0.454(2) 1 d . . P A 2
H46A H 0.228236 0.961880 0.178251 0.046 Uiso 0.454(2) 1 calc R U P A 2
H46B H 0.160388 0.898521 0.167738 0.046 Uiso 0.454(2) 1 calc R U P A 2
C37 C 0.2010(5) 0.6401(5) 0.5117(4) 0.0413(18) Uani 0.454(2) 1 d . . P A 2
H37A H 0.174436 0.618516 0.544693 0.062 Uiso 0.454(2) 1 calc R U P A 2
H37B H 0.200897 0.701392 0.512845 0.062 Uiso 0.454(2) 1 calc R U P A 2
H37C H 0.251697 0.619715 0.527577 0.062 Uiso 0.454(2) 1 calc R U P A 2
C45 C 0.2855(9) 0.9532(11) 0.3191(8) 0.052(3) Uani 0.454(2) 1 d . U P A 2
H45A H 0.272241 0.985385 0.357595 0.062 Uiso 0.454(2) 1 calc R U P A 2
H45B H 0.303975 0.993115 0.289071 0.062 Uiso 0.454(2) 1 calc R U P A 2
C25 C -0.0083(4) 0.9058(5) 0.3705(4) 0.0350(15) Uani 0.454(2) 1 d . . P A 2
H25A H -0.017645 0.871745 0.409450 0.053 Uiso 0.454(2) 1 calc R U P A 2
H25B H -0.015367 0.871623 0.326377 0.053 Uiso 0.454(2) 1 calc R U P A 2
H25C H -0.042474 0.953169 0.359539 0.053 Uiso 0.454(2) 1 calc R U P A 2
C31 C 0.0583(8) 0.7868(8) 0.0677(6) 0.042(3) Uani 0.454(2) 1 d . . P A 2
H31A H 0.050407 0.847068 0.070585 0.063 Uiso 0.454(2) 1 calc R U P A 2
H31B H 0.028621 0.765719 0.019985 0.063 Uiso 0.454(2) 1 calc R U P A 2
H31C H 0.110351 0.776013 0.073564 0.063 Uiso 0.454(2) 1 calc R U P A 2
C47 C 0.2604(6) 0.8364(6) 0.1838(6) 0.041(2) Uani 0.454(2) 1 d . . P A 2
H47A H 0.249022 0.823201 0.130980 0.049 Uiso 0.454(2) 1 calc R U P A 2
H47B H 0.313017 0.851589 0.202673 0.049 Uiso 0.454(2) 1 calc R U P A 2
C48 C 0.2925(5) 0.6984(5) 0.2224(5) 0.0404(18) Uani 0.454(2) 1 d . . P A 2
H48A H 0.343458 0.716324 0.243874 0.061 Uiso 0.454(2) 1 calc R U P A 2
H48B H 0.285280 0.679904 0.171859 0.061 Uiso 0.454(2) 1 calc R U P A 2
H48C H 0.281684 0.651989 0.251177 0.061 Uiso 0.454(2) 1 calc R U P A 2
C39 C 0.1532(6) 0.4837(5) 0.4213(6) 0.050(2) Uani 0.454(2) 1 d . . P A 2
H39A H 0.203225 0.461348 0.438113 0.075 Uiso 0.454(2) 1 calc R U P A 2
H39B H 0.128731 0.463051 0.371781 0.075 Uiso 0.454(2) 1 calc R U P A 2
H39C H 0.125722 0.465399 0.454595 0.075 Uiso 0.454(2) 1 calc R U P A 2
Lu1 Lu 0.31431(2) 1.29796(2) 0.68451(2) 0.02289(5) Uani 1 1 d . . . . .
Si3 Si 0.33473(5) 1.11393(5) 0.57901(5) 0.03314(18) Uani 1 1 d . . . . .
Si2 Si 0.39864(6) 1.45572(6) 0.59037(5) 0.0363(2) Uani 1 1 d . . . . .
Si1 Si 0.47656(6) 1.22864(6) 0.84466(6) 0.0460(3) Uani 1 1 d . U . . .
O3 O 0.18693(13) 1.34071(16) 0.63581(14) 0.0387(5) Uani 1 1 d . . . . .
O2 O 0.28556(12) 1.42070(13) 0.74328(12) 0.0289(4) Uani 1 1 d . . . . .
O1 O 0.26142(14) 1.26921(14) 0.78684(13) 0.0343(5) Uani 1 1 d . . . . .
C15 C 0.29985(19) 1.4076(2) 0.82098(17) 0.0358(7) Uani 1 1 d . . . . .
H15A H 0.287560 1.459003 0.843770 0.043 Uiso 1 1 calc R U . . .
H15B H 0.352687 1.395704 0.843525 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2549(2) 1.3355(2) 0.83518(19) 0.0373(7) Uani 1 1 d . . . . .
H14A H 0.273690 1.317199 0.886863 0.045 Uiso 1 1 calc R U . . .
H14B H 0.202899 1.352331 0.825212 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4569(3) 1.2720(3) 0.9279(2) 0.0678(15) Uani 1 1 d . . . . .
H5A H 0.473355 1.330299 0.934974 0.102 Uiso 1 1 calc R U . . .
H5B H 0.482982 1.238988 0.970900 0.102 Uiso 1 1 calc R U . . .
H5C H 0.403959 1.269445 0.921339 0.102 Uiso 1 1 calc R U . . .
C12 C 0.3365(3) 0.9962(2) 0.5756(3) 0.0559(11) Uani 1 1 d . . . . .
H12A H 0.359281 0.974201 0.624995 0.084 Uiso 1 1 calc R U . . .
H12B H 0.365017 0.978287 0.543161 0.084 Uiso 1 1 calc R U . . .
H12C H 0.286236 0.974964 0.556934 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2177(2) 1.4631(2) 0.7081(2) 0.0406(8) Uani 1 1 d . . . . .
H16A H 0.225075 1.501158 0.669960 0.049 Uiso 1 1 calc R U . . .
H16B H 0.203340 1.497565 0.744713 0.049 Uiso 1 1 calc R U . . .
C1 C 0.43469(18) 1.29281(19) 0.76331(19) 0.0325(7) Uani 1 1 d . . . . .
H1A H 0.465362 1.282122 0.730507 0.039 Uiso 1 1 calc R U . . .
H1B H 0.445500 1.351130 0.780544 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2834(2) 1.1499(3) 0.4843(2) 0.0456(9) Uani 1 1 d . . . . .
H11A H 0.233170 1.128036 0.470904 0.068 Uiso 1 1 calc R U . . .
H11B H 0.308206 1.129390 0.449441 0.068 Uiso 1 1 calc R U . . .
H11C H 0.281997 1.211216 0.483010 0.068 Uiso 1 1 calc R U . . .
C3 C 0.29255(18) 1.1564(2) 0.64662(19) 0.0327(6) Uani 1 1 d . . . . .
H3A H 0.308809 1.121114 0.691047 0.039 Uiso 1 1 calc R U . . .
H3B H 0.238774 1.149061 0.626462 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3915(3) 1.5358(3) 0.6597(2) 0.0552(11) Uani 1 1 d . . . . .
H7A H 0.342564 1.561195 0.644391 0.083 Uiso 1 1 calc R U . . .
H7B H 0.428726 1.579235 0.663413 0.083 Uiso 1 1 calc R U . . .
H7C H 0.399561 1.508818 0.707474 0.083 Uiso 1 1 calc R U . . .
C4 C 0.4424(3) 1.1174(2) 0.8333(3) 0.0629(13) Uani 1 1 d . . . . .
H4A H 0.389318 1.116766 0.825765 0.094 Uiso 1 1 calc R U . . .
H4B H 0.467091 1.085307 0.877407 0.094 Uiso 1 1 calc R U . . .
H4C H 0.453159 1.092249 0.790796 0.094 Uiso 1 1 calc R U . . .
C18 C 0.1335(3) 1.2949(3) 0.5817(3) 0.0715(16) Uani 1 1 d . . . . .
H18A H 0.158166 1.256534 0.556645 0.107 Uiso 1 1 calc R U . . .
H18B H 0.102601 1.333770 0.546070 0.107 Uiso 1 1 calc R U . . .
H18C H 0.102849 1.262799 0.605225 0.107 Uiso 1 1 calc R U . . .
C9 C 0.3873(3) 1.5140(3) 0.5019(2) 0.0538(10) Uani 1 1 d . . . . .
H9A H 0.396815 1.475919 0.465513 0.081 Uiso 1 1 calc R U . . .
H9B H 0.422153 1.560638 0.510500 0.081 Uiso 1 1 calc R U . . .
H9C H 0.337106 1.535597 0.483739 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1571(2) 1.4029(3) 0.6736(2) 0.0499(9) Uani 1 1 d . . . . .
H17A H 0.138910 1.376173 0.711679 0.060 Uiso 1 1 calc R U . . .
H17B H 0.115719 1.432475 0.638747 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4338(2) 1.1470(2) 0.6007(2) 0.0409(8) Uani 1 1 d . . . . .
H10A H 0.436585 1.208163 0.598688 0.061 Uiso 1 1 calc R U . . .
H10B H 0.455386 1.122447 0.564838 0.061 Uiso 1 1 calc R U . . .
H10C H 0.460944 1.127702 0.649964 0.061 Uiso 1 1 calc R U . . .
C2 C 0.33227(18) 1.3706(2) 0.58364(17) 0.0311(6) Uani 1 1 d . . . . .
H2A H 0.344271 1.327581 0.551670 0.037 Uiso 1 1 calc R U . . .
H2B H 0.283753 1.393623 0.556173 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2136(3) 1.2009(2) 0.7890(3) 0.0514(11) Uani 1 1 d . . . . .
H13A H 0.162682 1.220679 0.774844 0.077 Uiso 1 1 calc R U . . .
H13B H 0.226514 1.178028 0.838808 0.077 Uiso 1 1 calc R U . . .
H13C H 0.218857 1.157222 0.754935 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4952(2) 1.4145(3) 0.6196(2) 0.0562(11) Uani 1 1 d . . . . .
H8A H 0.504523 1.385907 0.666849 0.084 Uiso 1 1 calc R U . . .
H8B H 0.529702 1.461044 0.624384 0.084 Uiso 1 1 calc R U . . .
H8C H 0.501661 1.374944 0.582781 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5792(3) 1.2207(3) 0.8654(4) 0.086(2) Uani 1 1 d . . . . .
H6A H 0.591057 1.190021 0.825969 0.129 Uiso 1 1 calc R U . . .
H6B H 0.599595 1.191050 0.911856 0.129 Uiso 1 1 calc R U . . .
H6C H 0.600330 1.277031 0.869173 0.129 Uiso 1 1 calc R U . . .


_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
Lu2 O4 2.453(4) . ?
Lu2 O6 2.456(5) . ?
Lu2 O5 2.332(4) . ?
Lu2 O7 2.552(8) . ?
Lu2 O9 2.399(5) . ?
Lu2 O8 2.464(6) . ?
Lu2 C24 2.355(7) . ?
Lu2 C22 2.493(6) . ?
Lu2 C20 2.284(5) . ?
Lu2 C23 2.278(6) . ?
Lu2 C21 2.263(7) . ?
Lu2 C19 2.497(7) . ?
Si7 C35 1.867(9) . ?
Si7 C22 1.849(6) . ?
Si7 C36 1.888(6) . ?
Si7 C34 1.882(7) . ?
Si9 C24 1.878(11) . ?
Si9 C41 1.818(12) . ?
Si9 C38 1.83(3) . ?
Si9 C42 1.921(12) . ?
Si5 C20 1.845(6) . ?
Si5 C30 1.883(7) . ?
Si5 C28 1.88(3) . ?
Si5 C29 1.895(8) . ?
Si6 C21 1.842(7) . ?
Si6 C33 1.889(9) . ?
Si6 C32 1.879(11) . ?
Si6 C31 1.878(11) . ?
Si8 C23 1.838(11) . ?
Si8 C40 1.92(5) . ?
Si8 C37 1.795(13) . ?
Si8 C39 1.937(13) . ?
Si4 C19 1.840(8) . ?
Si4 C27 1.87(3) . ?
Si4 C26 1.887(8) . ?
Si4 C25 1.882(9) . ?
O4 C50 1.439(9) . ?
O4 C49 1.428(8) . ?
O6 C53 1.415(8) . ?
O6 C54 1.450(9) . ?
O5 C51 1.427(11) . ?
O5 C52 1.442(15) . ?
O7 C43 1.391(12) . ?
O7 C44 1.454(14) . ?
O9 C47 1.431(10) . ?
O9 C48 1.412(9) . ?
O8 C46 1.455(10) . ?
O8 C45 1.431(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.501(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.530(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.48(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.529(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Lu1 O3 2.428(2) . ?
Lu1 O2 2.403(2) . ?
Lu1 O1 2.493(2) . ?
Lu1 C1 2.345(3) . ?
Lu1 C3 2.374(3) . ?
Lu1 C2 2.360(3) . ?
Si3 C12 1.883(4) . ?
Si3 C11 1.876(4) . ?
Si3 C3 1.841(3) . ?
Si3 C10 1.886(4) . ?
Si2 C7 1.875(4) . ?
Si2 C9 1.885(4) . ?
Si2 C2 1.837(3) . ?
Si2 C8 1.878(5) . ?
Si1 C5 1.871(6) . ?
Si1 C1 1.837(3) . ?
Si1 C4 1.884(4) . ?
Si1 C6 1.882(5) . ?
O3 C18 1.421(5) . ?
O3 C17 1.441(5) . ?
O2 C15 1.443(4) . ?
O2 C16 1.440(4) . ?
O1 C14 1.435(4) . ?
O1 C13 1.431(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.507(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.499(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
O4 Lu2 O6 81.67(17) . . ?
O4 Lu2 C22 88.95(18) . . ?
O6 Lu2 C22 81.57(18) . . ?
O5 Lu2 O4 66.94(17) . . ?
O5 Lu2 O6 68.55(17) . . ?
O5 Lu2 C24 103.1(2) . . ?
O5 Lu2 C22 143.47(19) . . ?
O9 Lu2 O7 75.8(2) . . ?
O9 Lu2 O8 65.25(17) . . ?
O9 Lu2 C19 149.0(2) . . ?
O8 Lu2 O7 63.5(2) . . ?
O8 Lu2 C19 86.6(2) . . ?
C24 Lu2 O4 84.6(2) . . ?
C24 Lu2 O6 165.9(2) . . ?
C24 Lu2 C22 101.3(2) . . ?
C20 Lu2 O4 164.88(18) . . ?
C20 Lu2 O6 91.51(18) . . ?
C20 Lu2 O5 98.03(19) . . ?
C20 Lu2 C24 101.1(2) . . ?
C20 Lu2 C22 103.45(19) . . ?
C23 Lu2 O7 93.1(3) . . ?
C23 Lu2 O9 94.8(2) . . ?
C23 Lu2 O8 151.7(2) . . ?
C23 Lu2 C19 105.9(2) . . ?
C21 Lu2 O7 158.2(3) . . ?
C21 Lu2 O9 96.7(2) . . ?
C21 Lu2 O8 94.7(2) . . ?
C21 Lu2 C23 108.0(3) . . ?
C21 Lu2 C19 98.4(2) . . ?
C19 Lu2 O7 80.2(2) . . ?
C35 Si7 C36 108.5(4) . . ?
C35 Si7 C34 107.0(5) . . ?
C22 Si7 C35 111.4(4) . . ?
C22 Si7 C36 111.9(3) . . ?
C22 Si7 C34 112.0(3) . . ?
C34 Si7 C36 105.9(3) . . ?
C24 Si9 C42 109.8(6) . . ?
C41 Si9 C24 111.7(5) . . ?
C41 Si9 C38 112.8(12) . . ?
C41 Si9 C42 104.5(6) . . ?
C38 Si9 C24 105.9(10) . . ?
C38 Si9 C42 112.3(10) . . ?
C20 Si5 C30 111.4(3) . . ?
C20 Si5 C28 111.2(5) . . ?
C20 Si5 C29 113.6(4) . . ?
C30 Si5 C29 106.0(4) . . ?
C28 Si5 C30 106.9(8) . . ?
C28 Si5 C29 107.3(8) . . ?
C21 Si6 C33 113.8(4) . . ?
C21 Si6 C32 111.7(4) . . ?
C21 Si6 C31 111.8(5) . . ?
C32 Si6 C33 106.3(4) . . ?
C31 Si6 C33 105.2(6) . . ?
C31 Si6 C32 107.6(5) . . ?
C23 Si8 C40 116.8(11) . . ?
C23 Si8 C39 112.1(6) . . ?
C40 Si8 C39 96.5(11) . . ?
C37 Si8 C23 114.1(5) . . ?
C37 Si8 C40 107.5(15) . . ?
C37 Si8 C39 108.1(7) . . ?
C19 Si4 C27 111.0(7) . . ?
C19 Si4 C26 113.7(4) . . ?
C19 Si4 C25 110.7(4) . . ?
C27 Si4 C26 106.2(6) . . ?
C27 Si4 C25 107.6(9) . . ?
C25 Si4 C26 107.3(4) . . ?
C50 O4 Lu2 118.0(4) . . ?
C49 O4 Lu2 128.9(4) . . ?
C49 O4 C50 112.1(6) . . ?
C53 O6 Lu2 104.7(5) . . ?
C53 O6 C54 114.4(6) . . ?
C54 O6 Lu2 127.8(5) . . ?
C51 O5 Lu2 108.3(5) . . ?
C51 O5 C52 113.1(8) . . ?
C52 O5 Lu2 120.1(5) . . ?
C43 O7 Lu2 123.5(7) . . ?
C43 O7 C44 114.8(9) . . ?
C44 O7 Lu2 120.5(6) . . ?
C47 O9 Lu2 122.2(5) . . ?
C48 O9 Lu2 122.9(4) . . ?
C48 O9 C47 111.5(6) . . ?
C46 O8 Lu2 108.6(4) . . ?
C45 O8 Lu2 120.7(8) . . ?
C45 O8 C46 117.5(9) . . ?
Lu2 C24 H24A 106.4 . . ?
Lu2 C24 H24B 106.4 . . ?
Si9 C24 Lu2 123.6(4) . . ?
Si9 C24 H24A 106.4 . . ?
Si9 C24 H24B 106.4 . . ?
H24A C24 H24B 106.5 . . ?
O6 C53 H53A 109.6 . . ?
O6 C53 H53B 109.6 . . ?
O6 C53 C52 110.4(9) . . ?
H53A C53 H53B 108.1 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
Si7 C35 H35A 109.5 . . ?
Si7 C35 H35B 109.5 . . ?
Si7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Lu2 C22 H22A 105.9 . . ?
Lu2 C22 H22B 105.9 . . ?
Si7 C22 Lu2 125.5(3) . . ?
Si7 C22 H22A 105.9 . . ?
Si7 C22 H22B 105.9 . . ?
H22A C22 H22B 106.3 . . ?
O5 C51 H51A 109.2 . . ?
O5 C51 H51B 109.2 . . ?
O5 C51 C50 111.9(8) . . ?
H51A C51 H51B 107.9 . . ?
C50 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
Lu2 C20 H20A 106.0 . . ?
Lu2 C20 H20B 106.0 . . ?
Si5 C20 Lu2 125.3(3) . . ?
Si5 C20 H20A 106.0 . . ?
Si5 C20 H20B 106.0 . . ?
H20A C20 H20B 106.3 . . ?
Si9 C41 H41A 109.5 . . ?
Si9 C41 H41B 109.5 . . ?
Si9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C36 H36A 109.5 . . ?
Si7 C36 H36B 109.5 . . ?
Si7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si7 C34 H34A 109.5 . . ?
Si7 C34 H34B 109.5 . . ?
Si7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C50 C51 106.0(6) . . ?
O4 C50 H50A 110.5 . . ?
O4 C50 H50B 110.5 . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
O4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si9 C38 H38A 109.5 . . ?
Si9 C38 H38B 109.5 . . ?
Si9 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C52 C53 103.9(10) . . ?
O5 C52 H52A 111.0 . . ?
O5 C52 H52B 111.0 . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
Si9 C42 H42A 109.5 . . ?
Si9 C42 H42B 109.5 . . ?
Si9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Lu2 C23 H23A 107.3 . . ?
Lu2 C23 H23B 107.3 . . ?
Si8 C23 Lu2 120.0(4) . . ?
Si8 C23 H23A 107.3 . . ?
Si8 C23 H23B 107.3 . . ?
H23A C23 H23B 106.9 . . ?
Si8 C40 H40A 109.5 . . ?
Si8 C40 H40B 109.5 . . ?
Si8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Lu2 C21 H21A 105.4 . . ?
Lu2 C21 H21B 105.4 . . ?
Si6 C21 Lu2 127.8(3) . . ?
Si6 C21 H21A 105.4 . . ?
Si6 C21 H21B 105.4 . . ?
H21A C21 H21B 106.0 . . ?
O7 C44 H44A 110.3 . . ?
O7 C44 H44B 110.3 . . ?
O7 C44 C45 106.9(10) . . ?
H44A C44 H44B 108.6 . . ?
C45 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
Lu2 C19 H19A 106.3 . . ?
Lu2 C19 H19B 106.3 . . ?
Si4 C19 Lu2 124.1(3) . . ?
Si4 C19 H19A 106.3 . . ?
Si4 C19 H19B 106.3 . . ?
H19A C19 H19B 106.4 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C46 H46A 110.4 . . ?
O8 C46 H46B 110.4 . . ?
O8 C46 C47 106.6(7) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
Si8 C37 H37A 109.5 . . ?
Si8 C37 H37B 109.5 . . ?
Si8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C45 C44 112.1(12) . . ?
O8 C45 H45A 109.2 . . ?
O8 C45 H45B 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C47 C46 107.1(7) . . ?
O9 C47 H47A 110.3 . . ?
O9 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si8 C39 H39A 109.5 . . ?
Si8 C39 H39B 109.5 . . ?
Si8 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 Lu1 O1 76.23(8) . . ?
O2 Lu1 O3 66.98(8) . . ?
O2 Lu1 O1 65.37(7) . . ?
C1 Lu1 O3 159.11(10) . . ?
C1 Lu1 O2 92.50(10) . . ?
C1 Lu1 O1 92.05(11) . . ?
C1 Lu1 C3 102.25(11) . . ?
C1 Lu1 C2 101.02(12) . . ?
C3 Lu1 O3 94.95(10) . . ?
C3 Lu1 O2 151.29(9) . . ?
C3 Lu1 O1 89.35(9) . . ?
C2 Lu1 O3 85.32(10) . . ?
C2 Lu1 O2 95.05(9) . . ?
C2 Lu1 O1 157.07(10) . . ?
C2 Lu1 C3 105.92(11) . . ?
C12 Si3 C10 105.11(19) . . ?
C11 Si3 C12 106.4(2) . . ?
C11 Si3 C10 109.25(18) . . ?
C3 Si3 C12 114.14(18) . . ?
C3 Si3 C11 110.60(17) . . ?
C3 Si3 C10 111.01(16) . . ?
C7 Si2 C9 106.4(2) . . ?
C7 Si2 C8 107.4(2) . . ?
C2 Si2 C7 111.31(17) . . ?
C2 Si2 C9 114.14(17) . . ?
C2 Si2 C8 110.79(19) . . ?
C8 Si2 C9 106.4(2) . . ?
C5 Si1 C4 107.4(2) . . ?
C5 Si1 C6 107.6(3) . . ?
C1 Si1 C5 111.46(19) . . ?
C1 Si1 C4 112.37(19) . . ?
C1 Si1 C6 112.4(2) . . ?
C6 Si1 C4 105.3(2) . . ?
C18 O3 Lu1 123.7(3) . . ?
C18 O3 C17 114.6(3) . . ?
C17 O3 Lu1 120.0(2) . . ?
C15 O2 Lu1 111.23(18) . . ?
C16 O2 Lu1 117.65(19) . . ?
C16 O2 C15 114.8(3) . . ?
C14 O1 Lu1 120.01(18) . . ?
C13 O1 Lu1 124.9(2) . . ?
C13 O1 C14 111.6(3) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 C14 110.6(3) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
O1 C14 C15 106.7(3) . . ?
O1 C14 H14A 110.4 . . ?
O1 C14 H14B 110.4 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C16 H16A 109.2 . . ?
O2 C16 H16B 109.2 . . ?
O2 C16 C17 111.8(3) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
Lu1 C1 H1A 104.4 . . ?
Lu1 C1 H1B 104.4 . . ?
Si1 C1 Lu1 131.41(17) . . ?
Si1 C1 H1A 104.4 . . ?
Si1 C1 H1B 104.4 . . ?
H1A C1 H1B 105.6 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Lu1 C3 H3A 107.4 . . ?
Lu1 C3 H3B 107.4 . . ?
Si3 C3 Lu1 119.49(15) . . ?
Si3 C3 H3A 107.4 . . ?
Si3 C3 H3B 107.4 . . ?
H3A C3 H3B 107.0 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C17 C16 107.3(3) . . ?
O3 C17 H17A 110.3 . . ?
O3 C17 H17B 110.3 . . ?
C16 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Lu1 C2 H2A 106.1 . . ?
Lu1 C2 H2B 106.1 . . ?
Si2 C2 Lu1 124.77(16) . . ?
Si2 C2 H2A 106.1 . . ?
Si2 C2 H2B 106.1 . . ?
H2A C2 H2B 106.3 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Lu2 O4 C50 C51 3.3(10) . . . . ?
Lu2 O6 C53 C52 60.4(8) . . . . ?
Lu2 O5 C51 C50 61.7(9) . . . . ?
Lu2 O5 C52 C53 27.4(12) . . . . ?
Lu2 O7 C44 C45 32.9(12) . . . . ?
Lu2 O9 C47 C46 -13.9(10) . . . . ?
Lu2 O8 C46 C47 -61.0(7) . . . . ?
Lu2 O8 C45 C44 39.3(15) . . . . ?
O6 C53 C52 O5 -59.1(11) . . . . ?
O5 C51 C50 O4 -41.5(11) . . . . ?
O7 C44 C45 O8 -44.0(15) . . . . ?
O8 C46 C47 O9 48.4(9) . . . . ?
C35 Si7 C22 Lu2 61.0(6) . . . . ?
C51 O5 C52 C53 157.3(8) . . . . ?
C41 Si9 C24 Lu2 77.7(7) . . . . ?
C36 Si7 C22 Lu2 -177.4(3) . . . . ?
C54 O6 C53 C52 -84.2(10) . . . . ?
C34 Si7 C22 Lu2 -58.7(5) . . . . ?
C30 Si5 C20 Lu2 -37.6(5) . . . . ?
C28 Si5 C20 Lu2 81.5(9) . . . . ?
C49 O4 C50 C51 -166.2(8) . . . . ?
C38 Si9 C24 Lu2 -45.4(13) . . . . ?
C52 O5 C51 C50 -73.9(11) . . . . ?
C42 Si9 C24 Lu2 -166.8(4) . . . . ?
C29 Si5 C20 Lu2 -157.2(4) . . . . ?
C40 Si8 C23 Lu2 50.7(16) . . . . ?
C43 O7 C44 C45 -159.1(11) . . . . ?
C27 Si4 C19 Lu2 -46.4(9) . . . . ?
C33 Si6 C21 Lu2 159.6(5) . . . . ?
C26 Si4 C19 Lu2 -166.1(4) . . . . ?
C32 Si6 C21 Lu2 39.2(6) . . . . ?
C46 O8 C45 C44 -97.4(13) . . . . ?
C37 Si8 C23 Lu2 -75.9(7) . . . . ?
C45 O8 C46 C47 80.5(11) . . . . ?
C25 Si4 C19 Lu2 73.0(5) . . . . ?
C31 Si6 C21 Lu2 -81.4(6) . . . . ?
C48 O9 C47 C46 -173.4(7) . . . . ?
C39 Si8 C23 Lu2 160.7(5) . . . . ?
Lu1 O3 C17 C16 33.5(4) . . . . ?
Lu1 O2 C15 C14 -59.2(3) . . . . ?
Lu1 O2 C16 C17 37.7(4) . . . . ?
Lu1 O1 C14 C15 -12.8(4) . . . . ?
O2 C15 C14 O1 45.4(4) . . . . ?
O2 C16 C17 O3 -44.3(4) . . . . ?
C15 O2 C16 C17 -96.1(4) . . . . ?
C5 Si1 C1 Lu1 -80.7(3) . . . . ?
C12 Si3 C3 Lu1 162.6(2) . . . . ?
C16 O2 C15 C14 77.5(4) . . . . ?
C11 Si3 C3 Lu1 -77.4(2) . . . . ?
C7 Si2 C2 Lu1 -48.6(3) . . . . ?
C4 Si1 C1 Lu1 39.9(3) . . . . ?
C18 O3 C17 C16 -161.0(4) . . . . ?
C9 Si2 C2 Lu1 -169.1(2) . . . . ?
C10 Si3 C3 Lu1 44.0(2) . . . . ?
C13 O1 C14 C15 -172.8(3) . . . . ?
C8 Si2 C2 Lu1 70.8(2) . . . . ?
C6 Si1 C1 Lu1 158.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_pla25059_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2351144'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H49 N2 Sc Si3'
_chemical_formula_sum            'C18 H49 N2 Sc Si3'
_chemical_formula_weight         422.82
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc Si3 C15 H15 N2'
_chemical_oxdiff_usercomment     'sc tmeda'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.26960(10)
_cell_length_b                   15.03040(10)
_cell_length_c                   17.60830(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2717.95(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50206
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.5380
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0513
-2 -8 5 0.0930
4 2 -9 0.0791
4 -4 -8 0.0561
4 4 -8 0.0837
-4 0 -9 0.0523
4 0 9 0.0447
-2 6 8 0.0730
-2 -1 11 0.0496
2 4 -10 0.0685
2 -2 11 0.0475
2 3 11 0.0560
-5 -4 6 0.0701
-5 -1 7 0.0581

_exptl_crystal_preparation       
'crystallization from concentrated cooled hexane solution.'
_exptl_crystal_recrystallization_method 
'crystallization from concentrated cooled hexane solution.'
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9960 0.0256 2.0110 0.1838 0.1397 0.0004
-2.0458 -8.1529 5.2037 0.4099 0.3493 -0.8426
3.8346 2.4982 -8.8782 -0.7328 -0.6256 0.2676
3.7158 -4.1448 -8.1536 -0.6918 -0.5913 -0.4144
3.5097 4.3557 -8.2678 -0.6765 -0.5773 0.4573
-4.3648 -0.0997 -8.6410 0.4770 -0.8785 0.0274
4.3649 0.0394 8.6416 -0.4769 0.8783 -0.0336
-1.8063 6.1933 8.2736 0.4112 0.6703 0.6177
-2.1524 -0.8030 10.7782 0.5196 0.8480 -0.1046
1.9267 3.8027 -9.9947 -0.4762 -0.7776 0.4104
1.8977 -2.4772 10.5689 -0.0753 0.9545 -0.2886
1.8411 2.7370 10.5109 -0.0759 0.9663 0.2458
-4.8470 -4.2801 6.0301 0.8302 0.3435 -0.4391
-5.4395 -0.7074 6.5503 0.9215 0.3816 -0.0727

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.060
_diffrn_reflns_theta_min         3.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  20.00   0.50    0.12    --  -48.06  19.00 150.00   52
  2  ω    -16.00   9.00   0.50    0.12    --  -48.06  19.00 -60.00   50
  3  ω    -16.00  11.00   0.50    0.12    --  -48.06  19.00 -90.00   54
  4  ω    -62.00  24.00   0.50    0.12    --  -48.06  57.00-180.00  172
  5  ω    114.00 162.00   0.50    0.49    --  113.25 125.00-180.00   96
  6  ω    111.00 156.00   0.50    0.49    --  113.25 125.00 -30.00   90
  7  ω    116.00 142.00   0.50    0.49    --  113.25 125.00   0.00   52
  8  ω    143.00 170.00   0.50    0.49    --  113.25 125.00   0.00   54
  9  ω    139.00 165.00   0.50    0.49    --  113.25 125.00 150.00   52
 10  ω     96.00 122.00   0.50    0.49    --  113.25 125.00 150.00   52
 11  ω    113.00 139.00   0.50    0.49    --  113.25   7.00  17.77   52
 12  ω    111.00 177.00   0.50    0.49    --  113.25  77.00 -90.00  132
 13  ω    152.00 178.00   0.50    0.49    --  113.25  77.00 -60.00   52
 14  ω    114.00 140.00   0.50    0.49    --  113.25  77.00 -60.00   52
 15  ω    131.00 178.00   0.50    0.49    --  113.25  77.00 -30.00   94
 16  ω    117.00 142.00   0.50    0.49    --  113.25  77.00-180.00   50
 17  ω    144.00 178.00   0.50    0.49    --  113.25  77.00-180.00   68
 18  ω    116.00 145.00   0.50    0.49    --  113.25  77.00-120.00   58
 19  ω    117.00 142.00   0.50    0.49    --  113.25  77.00-150.00   50
 20  ω    117.00 158.00   0.50    0.49    --  113.25  77.00   0.00   82
 21  ω    123.00 171.00   0.50    0.49    --  113.25  77.00  60.00   96
 22  ω    115.00 140.00   0.50    0.49    --  113.25  61.00  90.00   50
 23  ω    121.00 146.00   0.50    0.49    --  113.25  77.00 120.00   50
 24  ω    143.00 178.00   0.50    0.49    --  113.25  77.00 150.00   70
 25  ω    147.00 173.00   0.50    0.49    --  113.25  61.00  90.00   52
 26  ω    129.00 155.00   0.50    0.49    --  113.25  61.00 150.00   52
 27  ω    106.00 141.00   0.50    0.49    --  113.25  61.00  60.00   70
 28  ω    104.00 150.00   0.50    0.49    --  113.25  45.00  60.00   92
 29  ω    113.00 139.00   0.50    0.49    --  113.25  61.00   0.00   52
 30  ω    106.00 167.00   0.50    0.49    --  113.25  30.00  90.00  122
 31  ω    102.00 152.00   0.50    0.49    --  113.25  45.00   0.00  100
 32  ω    136.00 166.00   0.50    0.49    --  113.25  45.00 -30.00   60
 33  ω    106.00 154.00   0.50    0.49    --  113.25  61.00 -60.00   96
 34  ω    101.00 147.00   0.50    0.49    --  113.25  30.00 -90.00   92
 35  ω    147.00 172.00   0.50    0.49    --  113.25  30.00-150.00   50
 36  ω    141.00 167.00   0.50    0.49    --  113.25  15.00-180.00   52
 37  ω    144.00 169.00   0.50    0.49    --  113.25  30.00-180.00   50
 38  ω    130.00 156.00   0.50    0.49    --  113.25  15.00-150.00   52
 39  ω    108.00 138.00   0.50    0.49    --  113.25  30.00-180.00   60
 40  ω    136.00 162.00   0.50    0.49    --  113.25  15.00-120.00   52
 41  ω     72.00 104.00   0.50    0.49    --  113.25   7.00  17.77   64
 42  ω    143.00 172.00   0.50    0.49    --  113.25  15.00 150.00   58
 43  ω    110.00 139.00   0.50    0.49    --  113.25  15.00 150.00   58
 44  ω     42.00  73.00   0.50    0.49    --  113.25 -77.00 120.00   62
 45  ω     43.00  69.00   0.50    0.49    --  113.25 -77.00  90.00   52
 46  ω     89.00 121.00   0.50    0.49    --  113.25 -77.00 120.00   64
 47  ω    110.00 135.00   0.50    0.49    --  113.25 -77.00   0.00   50
 48  ω     61.00  87.00   0.50    0.49    --  113.25 -77.00   0.00   52
 49  ω     73.00  99.00   0.50    0.49    --  113.25 -77.00 -60.00   52
 50  ω     49.00  75.00   0.50    0.49    --  113.25 -77.00-150.00   52
 51  ω     47.00  73.00   0.50    0.49    --  113.25 -64.00 -78.56   52
 52  ω    110.00 136.00   0.50    0.49    --  113.25 -77.00 -90.00   52
 53  ω     43.00  69.00   0.50    0.49    --  113.25 -61.00-120.00   52
 54  ω     45.00  70.00   0.50    0.49    --  113.25 -61.00   0.00   50
 55  ω     45.00  71.00   0.50    0.49    --  113.25 -61.00  60.00   52
 56  ω     42.00  70.00   0.50    0.49    --  113.25 -75.00 177.53   56
 57  ω     85.00 134.00   0.50    0.49    --  113.25 -75.00 177.53   98
 58  ω     42.00  68.00   0.50    0.49    --  113.25 -61.00 -30.00   52
 59  ω     42.00  67.00   0.50    0.49    --  113.25 -61.00 -60.00   50
 60  ω     44.00  71.00   0.50    0.49    --  113.25 -61.00 -90.00   54
 61  ω     42.00  67.00   0.50    0.49    --  113.25 -61.00-150.00   50
 62  ω     42.00  71.00   0.50    0.49    --  113.25 -61.00-180.00   58
 63  ω    -26.00   8.00   0.50    0.12    --   48.06 -19.00 -60.00   68
 64  ω    -25.00   5.00   0.50    0.12    --   48.06 -19.00 -30.00   60
 65  ω     42.00  67.00   0.50    0.49    --  113.25 -61.00 150.00   50
 66  ω     51.00  94.00   0.50    0.12    --   48.06-125.00 -90.00   86
 67  ω     44.00  70.00   0.50    0.49    --  113.25 -94.00 -90.00   52
 68  ω     45.00  71.00   0.50    0.49    --  113.25-125.00  60.00   52
 69  ω     76.00 111.00   0.50    0.49    --  113.25-125.00  90.00   70
 70  ω     80.00 111.00   0.50    0.49    --  113.25-125.00 150.00   62
 71  ω     57.00  83.00   0.50    0.49    --  113.25-125.00 120.00   52
 72  ω     79.00 106.00   0.50    0.49    --  113.25 -94.00 120.00   54
 73  ω     52.00  77.00   0.50    0.49    --  113.25 -94.00 120.00   50
 74  ω     42.00  74.00   0.50    0.49    --  113.25 -94.00   0.00   64
 75  ω     79.00 106.00   0.50    0.49    --  113.25 -94.00   0.00   54
 76  ω     75.00 105.00   0.50    0.49    --  113.25 -94.00  60.00   60
 77  ω     73.00 106.00   0.50    0.49    --  113.25 -94.00  30.00   66
 78  ω     50.00  92.00   0.50    0.49    --  113.25 -94.00 -30.00   84
 79  ω     72.00 106.00   0.50    0.49    --  113.25 -94.00 -60.00   68
 80  ω     64.00 106.00   0.50    0.49    --  113.25 -94.00-120.00   84
 81  ω     75.00 106.00   0.50    0.49    --  113.25 -94.00-180.00   62
 82  ω    100.00 140.00   0.50    0.49    --  113.25 -88.00-129.94   80
 83  ω     42.00  69.00   0.50    0.49    --  113.25 -88.00-129.94   54
 84  ω     47.00  72.00   0.50    0.49    --  113.25 -94.00  60.00   50
 85  ω     74.00 105.00   0.50    0.49    --  113.25 -94.00  90.00   62
 86  ω     45.00  88.00   0.50    0.49    --  113.25 -94.00 150.00   86
 87  ω     42.00  68.00   0.50    0.49    --  113.25 -88.00 122.73   52
 88  ω     48.00  74.00   0.50    0.49    --  113.25 -86.00 165.16   52
 89  ω    109.00 135.00   0.50    0.49    --  113.25 -86.00 165.16   52
 90  ω     83.00 115.00   0.50    0.49    --  113.25 -88.00 122.73   64
 91  ω     43.00  72.00   0.50    0.49    --  113.25 -83.00 -25.48   58
 92  ω    112.00 138.00   0.50    0.49    --  113.25 -83.00 -25.48   52
 93  ω    106.00 141.00   0.50    0.49    --  113.25 -88.00 -64.03   70
 94  ω     45.00  94.00   0.50    0.49    --  113.25 -88.00 -77.70   98
 95  ω     42.00  71.00   0.50    0.49    --  113.25 -82.00-164.90   58
 96  ω   -113.00 -36.00   0.50    0.12    --  -48.06 -42.00 105.66  154
 97  ω   -121.00 -36.00   0.50    0.12    --  -48.06 -37.00  30.00  170
 98  ω    -51.00 -25.00   0.50    0.49    --  -91.75  45.00  60.00   52
 99  ω    -78.00 -38.00   0.50    0.49    --  -91.75  77.00  60.00   80
100  ω    -69.00 -23.00   0.50    0.12    --  -48.06 125.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1465252000
_diffrn_orient_matrix_UB_12      -0.0014937000
_diffrn_orient_matrix_UB_13      0.0188350000
_diffrn_orient_matrix_UB_21      0.0321819000
_diffrn_orient_matrix_UB_22      0.0035737000
_diffrn_orient_matrix_UB_23      0.0853695000
_diffrn_orient_matrix_UB_31      -0.0032367000
_diffrn_orient_matrix_UB_32      0.1024253000
_diffrn_orient_matrix_UB_33      -0.0027195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5837
_reflns_number_total             5902
_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       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.119a 64-bit (release 08-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0034(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.070
_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)+(0.0380P)²+0.6975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C19(0.3) H19A(0.3) H19B(0.3) C18(0.3) H18A(0.3) H18B(0.3) C20(0.7)
 H20A(0.7) H20B(0.7) C17(0.7) H17A(0.7) H17B(0.7)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C20(H20A,H20B), C17(H17A,H17B)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C16(H16A,H16B,H16C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C),
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
  C12(H12A,H12B,H12C)
;
_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
Sc1 Sc 0.66616(3) 0.45266(2) 0.74028(2) 0.01912(9) Uani 1 1 d . . . . .
Si2 Si 0.35506(5) 0.51147(3) 0.64747(3) 0.02211(12) Uani 1 1 d . . . . .
Si3 Si 0.47508(6) 0.37149(4) 0.90459(3) 0.02590(13) Uani 1 1 d . . . . .
Si1 Si 0.70712(6) 0.28342(4) 0.59037(3) 0.02553(13) Uani 1 1 d . . . . .
N2 N 0.79748(18) 0.58482(12) 0.73184(12) 0.0292(4) Uani 1 1 d . . . . .
N1 N 0.8616(2) 0.42821(14) 0.81866(16) 0.0465(6) Uani 1 1 d . . . . .
C9 C 0.2380(2) 0.60781(16) 0.63934(16) 0.0358(5) Uani 1 1 d . . . . .
H9A H 0.206043 0.623853 0.689956 0.054 Uiso 1 1 calc R U . . .
H9B H 0.164451 0.590676 0.607072 0.054 Uiso 1 1 calc R U . . .
H9C H 0.282872 0.658945 0.616778 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5474(3) 0.23556(18) 0.6199(2) 0.0501(7) Uani 1 1 d . . . . .
H5A H 0.548903 0.223047 0.674527 0.075 Uiso 1 1 calc R U . . .
H5B H 0.531460 0.180256 0.591930 0.075 Uiso 1 1 calc R U . . .
H5C H 0.477765 0.278234 0.608804 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7078(4) 0.2862(2) 0.48372(15) 0.0530(7) Uani 1 1 d . . . . .
H6A H 0.638596 0.325872 0.465772 0.080 Uiso 1 1 calc R U . . .
H6B H 0.693031 0.226128 0.463973 0.080 Uiso 1 1 calc R U . . .
H6C H 0.792265 0.308195 0.465784 0.080 Uiso 1 1 calc R U . . .
C10 C 0.5150(4) 0.47924(18) 0.95397(16) 0.0493(7) Uani 1 1 d . . . . .
H10A H 0.602770 0.475696 0.975642 0.074 Uiso 1 1 calc R U . . .
H10B H 0.451807 0.489855 0.994668 0.074 Uiso 1 1 calc R U . . .
H10C H 0.511281 0.528224 0.917310 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8040(3) 0.61828(16) 0.65369(15) 0.0402(6) Uani 1 1 d . . . . .
H16A H 0.841324 0.572398 0.620667 0.060 Uiso 1 1 calc R U . . .
H16B H 0.858962 0.671566 0.652112 0.060 Uiso 1 1 calc R U . . .
H16C H 0.716199 0.633239 0.636079 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8362(4) 0.2036(2) 0.6222(2) 0.0587(9) Uani 1 1 d . . . . .
H4A H 0.922177 0.227663 0.609599 0.088 Uiso 1 1 calc R U . . .
H4B H 0.824091 0.146408 0.596299 0.088 Uiso 1 1 calc R U . . .
H4C H 0.829720 0.194825 0.677177 0.088 Uiso 1 1 calc R U . . .
C7 C 0.4142(3) 0.4901(2) 0.54831(14) 0.0426(6) Uani 1 1 d . . . . .
H7A H 0.466497 0.540709 0.531021 0.064 Uiso 1 1 calc R U . . .
H7B H 0.339368 0.482286 0.514417 0.064 Uiso 1 1 calc R U . . .
H7C H 0.467614 0.436047 0.547702 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5631(2) 0.35335(14) 0.81421(12) 0.0251(4) Uani 1 1 d . . . . .
H3A H 0.502(3) 0.337(2) 0.7762(18) 0.038(8) Uiso 1 1 d . . . . .
H3B H 0.620(3) 0.301(2) 0.8184(19) 0.046(9) Uiso 1 1 d . . . . .
C11 C 0.5073(3) 0.27990(17) 0.97528(14) 0.0430(6) Uani 1 1 d . . . . .
H11A H 0.457303 0.291078 1.021701 0.065 Uiso 1 1 calc R U . . .
H11B H 0.600436 0.278335 0.987451 0.065 Uiso 1 1 calc R U . . .
H11C H 0.481070 0.222678 0.953445 0.065 Uiso 1 1 calc R U . . .
C1 C 0.7332(2) 0.39553(13) 0.63065(12) 0.0236(4) Uani 1 1 d . . . . .
H1A H 0.690(3) 0.436(2) 0.5973(18) 0.041(8) Uiso 1 1 d . . . . .
H1B H 0.827(3) 0.409(2) 0.6229(17) 0.036(7) Uiso 1 1 d . . . . .
C15 C 0.7478(3) 0.6554(2) 0.78058(19) 0.0548(8) Uani 1 1 d . . . . .
H15A H 0.669075 0.680858 0.757890 0.082 Uiso 1 1 calc R U . . .
H15B H 0.814055 0.701873 0.785972 0.082 Uiso 1 1 calc R U . . .
H15C H 0.726904 0.630832 0.830685 0.082 Uiso 1 1 calc R U . . .
C2 C 0.4896(2) 0.53670(14) 0.71343(13) 0.0280(4) Uani 1 1 d . . . . .
H2A H 0.519(4) 0.594(3) 0.699(2) 0.057(10) Uiso 1 1 d . . . . .
H2B H 0.451(3) 0.542(2) 0.767(2) 0.047(8) Uiso 1 1 d . . . . .
C13 C 0.8398(4) 0.4102(3) 0.9001(2) 0.0681(10) Uani 1 1 d . . . . .
H13A H 0.796454 0.461431 0.923498 0.102 Uiso 1 1 calc R U . . .
H13B H 0.923593 0.399897 0.925187 0.102 Uiso 1 1 calc R U . . .
H13C H 0.784731 0.357337 0.905659 0.102 Uiso 1 1 calc R U . . .
C8 C 0.2556(2) 0.41263(17) 0.67722(15) 0.0362(5) Uani 1 1 d . . . . .
H8A H 0.311506 0.359823 0.679367 0.054 Uiso 1 1 calc R U . . .
H8B H 0.185608 0.402822 0.640361 0.054 Uiso 1 1 calc R U . . .
H8C H 0.217933 0.423638 0.727476 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9233(2) 0.34783(19) 0.78599(18) 0.0430(6) Uani 1 1 d . . . . .
H14A H 0.861746 0.298049 0.787955 0.064 Uiso 1 1 calc R U . . .
H14B H 1.001376 0.332814 0.815301 0.064 Uiso 1 1 calc R U . . .
H14C H 0.947572 0.359410 0.733081 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2938(3) 0.3762(2) 0.88911(16) 0.0472(6) Uani 1 1 d . . . . .
H12A H 0.271462 0.430929 0.861840 0.071 Uiso 1 1 calc R U . . .
H12B H 0.249196 0.375445 0.938315 0.071 Uiso 1 1 calc R U . . .
H12C H 0.266268 0.324563 0.859103 0.071 Uiso 1 1 calc R U . . .
C19 C 0.9167(8) 0.5820(6) 0.7809(6) 0.0352(18) Uani 0.3 1 d . . P A 1
H19A H 0.981027 0.626788 0.763832 0.042 Uiso 0.3 1 calc R U P A 1
H19B H 0.893904 0.594212 0.834502 0.042 Uiso 0.3 1 calc R U P A 1
C18 C 0.9705(7) 0.4908(5) 0.7728(5) 0.0325(16) Uani 0.3 1 d . . P A 1
H18A H 1.057603 0.486131 0.796561 0.039 Uiso 0.3 1 calc R U P A 1
H18B H 0.976937 0.473376 0.718718 0.039 Uiso 0.3 1 calc R U P A 1
C20 C 0.9358(3) 0.5545(2) 0.7462(3) 0.0301(7) Uani 0.7 1 d . . P A 2
H20A H 0.963340 0.513328 0.705301 0.036 Uiso 0.7 1 calc R U P A 2
H20B H 0.994871 0.606530 0.745570 0.036 Uiso 0.7 1 calc R U P A 2
C17 C 0.9452(3) 0.5081(2) 0.8219(2) 0.0329(7) Uani 0.7 1 d . . P A 2
H17A H 1.036571 0.490821 0.832193 0.039 Uiso 0.7 1 calc R U P A 2
H17B H 0.915625 0.548243 0.862955 0.039 Uiso 0.7 1 calc R U 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 N2 2.4055(18) . ?
Sc1 N1 2.463(2) . ?
Sc1 C3 2.246(2) . ?
Sc1 C1 2.222(2) . ?
Sc1 C2 2.260(2) . ?
Si2 C9 1.887(2) . ?
Si2 C7 1.876(2) . ?
Si2 C2 1.844(2) . ?
Si2 C8 1.877(2) . ?
Si3 C10 1.883(3) . ?
Si3 C3 1.850(2) . ?
Si3 C11 1.885(2) . ?
Si3 C12 1.883(3) . ?
Si1 C5 1.865(3) . ?
Si1 C6 1.878(3) . ?
Si1 C4 1.874(3) . ?
Si1 C1 1.848(2) . ?
N2 C16 1.467(3) . ?
N2 C15 1.456(3) . ?
N2 C19 1.499(9) . ?
N2 C20 1.513(4) . ?
N1 C13 1.476(5) . ?
N1 C14 1.481(4) . ?
N1 C18 1.669(8) . ?
N1 C17 1.477(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.95(3) . ?
C3 H3B 0.98(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.96(3) . ?
C1 H1B 0.99(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2A 0.95(4) . ?
C2 H2B 1.02(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.484(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C17 1.507(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 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
N2 Sc1 N1 72.60(7) . . ?
C3 Sc1 N2 148.10(8) . . ?
C3 Sc1 N1 87.72(8) . . ?
C3 Sc1 C2 96.57(8) . . ?
C1 Sc1 N2 95.26(7) . . ?
C1 Sc1 N1 100.17(9) . . ?
C1 Sc1 C3 113.13(8) . . ?
C1 Sc1 C2 106.44(8) . . ?
C2 Sc1 N2 88.59(7) . . ?
C2 Sc1 N1 148.69(8) . . ?
C7 Si2 C9 105.49(12) . . ?
C7 Si2 C8 107.46(13) . . ?
C2 Si2 C9 111.53(10) . . ?
C2 Si2 C7 112.26(12) . . ?
C2 Si2 C8 113.22(11) . . ?
C8 Si2 C9 106.39(12) . . ?
C10 Si3 C11 106.54(13) . . ?
C3 Si3 C10 114.67(12) . . ?
C3 Si3 C11 111.99(11) . . ?
C3 Si3 C12 111.34(11) . . ?
C12 Si3 C10 104.48(15) . . ?
C12 Si3 C11 107.26(15) . . ?
C5 Si1 C6 106.91(16) . . ?
C5 Si1 C4 106.97(17) . . ?
C4 Si1 C6 108.08(16) . . ?
C1 Si1 C5 111.86(11) . . ?
C1 Si1 C6 111.25(12) . . ?
C1 Si1 C4 111.53(13) . . ?
C16 N2 Sc1 111.52(14) . . ?
C16 N2 C19 120.9(4) . . ?
C16 N2 C20 102.5(2) . . ?
C15 N2 Sc1 111.62(15) . . ?
C15 N2 C16 108.6(2) . . ?
C15 N2 C19 88.1(5) . . ?
C15 N2 C20 116.7(3) . . ?
C19 N2 Sc1 113.5(4) . . ?
C20 N2 Sc1 105.50(16) . . ?
C13 N1 Sc1 116.60(19) . . ?
C13 N1 C14 107.0(2) . . ?
C13 N1 C18 132.4(4) . . ?
C13 N1 C17 101.6(3) . . ?
C14 N1 Sc1 104.63(16) . . ?
C14 N1 C18 89.2(3) . . ?
C18 N1 Sc1 101.0(3) . . ?
C17 N1 Sc1 111.95(17) . . ?
C17 N1 C14 115.4(2) . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Sc1 C3 H3A 94.3(19) . . ?
Sc1 C3 H3B 107(2) . . ?
Si3 C3 Sc1 129.12(11) . . ?
Si3 C3 H3A 108.9(19) . . ?
Si3 C3 H3B 110(2) . . ?
H3A C3 H3B 104(3) . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Sc1 C1 H1A 98.2(19) . . ?
Sc1 C1 H1B 109.9(18) . . ?
Si1 C1 Sc1 129.85(10) . . ?
Si1 C1 H1A 106.0(18) . . ?
Si1 C1 H1B 106.0(18) . . ?
H1A C1 H1B 104(3) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sc1 C2 H2A 108(2) . . ?
Sc1 C2 H2B 99.0(19) . . ?
Si2 C2 Sc1 128.16(11) . . ?
Si2 C2 H2A 105(2) . . ?
Si2 C2 H2B 108(2) . . ?
H2A C2 H2B 108(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C19 H19A 110.5 . . ?
N2 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C18 C19 N2 106.0(7) . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
N1 C18 H18A 111.2 . . ?
N1 C18 H18B 111.2 . . ?
C19 C18 N1 103.0(6) . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
N2 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C17 C20 N2 110.3(3) . . ?
C17 C20 H20A 109.6 . . ?
C17 C20 H20B 109.6 . . ?
N1 C17 C20 107.7(3) . . ?
N1 C17 H17A 110.2 . . ?
N1 C17 H17B 110.2 . . ?
C20 C17 H17A 110.2 . . ?
C20 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?

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
Sc1 N2 C19 C18 41.8(8) . . . . ?
Sc1 N2 C20 C17 -56.9(3) . . . . ?
Sc1 N1 C18 C19 63.3(6) . . . . ?
Sc1 N1 C17 C20 -34.2(3) . . . . ?
N2 C19 C18 N1 -70.4(8) . . . . ?
N2 C20 C17 N1 62.5(4) . . . . ?
C9 Si2 C2 Sc1 -175.27(14) . . . . ?
C5 Si1 C1 Sc1 32.0(2) . . . . ?
C6 Si1 C1 Sc1 151.48(16) . . . . ?
C10 Si3 C3 Sc1 -18.2(2) . . . . ?
C16 N2 C19 C18 -94.8(7) . . . . ?
C16 N2 C20 C17 -173.8(3) . . . . ?
C4 Si1 C1 Sc1 -87.77(19) . . . . ?
C7 Si2 C2 Sc1 -57.13(18) . . . . ?
C11 Si3 C3 Sc1 -139.73(15) . . . . ?
C15 N2 C19 C18 154.6(7) . . . . ?
C15 N2 C20 C17 67.7(3) . . . . ?
C13 N1 C18 C19 -79.4(7) . . . . ?
C13 N1 C17 C20 -159.3(3) . . . . ?
C8 Si2 C2 Sc1 64.78(18) . . . . ?
C14 N1 C18 C19 168.0(6) . . . . ?
C14 N1 C17 C20 85.4(3) . . . . ?
C12 Si3 C3 Sc1 100.19(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.847

####################################################################### 
# 
# 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_pla23157_auto
_database_code_depnum_ccdc_archive 'CCDC 2351150'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H49 Lu N2 Si3'
_chemical_formula_sum            'C18 H49 Lu N2 Si3'
_chemical_formula_weight         552.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_exptl_crystal_recrystallization_method hexane
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      99.97(11)
_chemical_oxdiff_formula         'Lu Si4 C10 H10 O5'
_chemical_oxdiff_usercomment     ELTA-162
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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.
;

_cell_length_a                   9.76140(10)
_cell_length_b                   16.1956(2)
_cell_length_c                   17.1923(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2717.96(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43755
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      79.5750
_cell_measurement_theta_min      3.7760
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    8.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1136
_exptl_crystal_preparation       
'crystallization from cold ether/hexane mixture.'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59230
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.906
_diffrn_reflns_theta_min         3.750
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  20.00   0.50    0.11    --  -47.94  19.00  90.00   60
  2  ω    -62.00  20.00   0.50    0.11    --  -47.94  57.00  60.00  164
  3  ω    -12.00  20.00   0.50    0.11    --  -47.94  19.00   0.00   64
  4  ω    -16.00  28.00   0.50    0.11    --  -47.94  19.00  60.00   88
  5  ω    -12.00  28.00   0.50    0.11    --  -47.94  19.00  30.00   80
  6  ω    -12.00  23.00   0.50    0.11    --  -47.94  19.00 -30.00   70
  7  ω    -14.00  27.00   0.50    0.11    --  -47.94  19.00 -60.00   82
  8  ω    -15.00  28.00   0.50    0.11    --  -47.94  19.00-180.00   86
  9  ω     42.00  69.00   0.50    0.43    --  113.25 -61.00-150.00   54
 10  ω     47.00  89.00   0.50    0.43    --  113.25 -77.00-120.00   84
 11  ω     62.00  88.00   0.50    0.43    --  113.25 -77.00 -60.00   52
 12  ω     53.00  79.00   0.50    0.43    --  113.25 -77.00-150.00   52
 13  ω     45.00  75.00   0.50    0.43    --  113.25 -77.00   0.00   60
 14  ω     74.00 100.00   0.50    0.43    --  113.25 -77.00  60.00   52
 15  ω     42.00  73.00   0.50    0.43    --  113.25 -77.00  60.00   62
 16  ω     44.00  70.00   0.50    0.43    --  113.25 -61.00 150.00   52
 17  ω     44.00  70.00   0.50    0.43    --  113.25 -77.00 150.00   52
 18  ω     42.00  67.00   0.50    0.43    --  113.25 -61.00  60.00   50
 19  ω     43.00  69.00   0.50    0.43    --  113.25 -61.00 -90.00   52
 20  ω     45.00  70.00   0.50    0.43    --  113.25 -61.00-180.00   50
 21  ω     38.00  82.00   0.50    0.11    --   47.94-125.00-150.00   88
 22  ω     57.00  91.00   0.50    0.43    --  113.25-125.00-180.00   68
 23  ω     48.00  93.00   0.50    0.43    --  113.25-125.00-120.00   90
 24  ω     64.00  95.00   0.50    0.43    --  113.25-125.00   0.00   62
 25  ω     86.00 111.00   0.50    0.43    --  113.25-125.00  30.00   50
 26  ω     47.00  79.00   0.50    0.43    --  113.25-125.00  60.00   64
 27  ω     47.00  72.00   0.50    0.43    --  113.25-125.00  30.00   50
 28  ω     44.00  74.00   0.50    0.43    --  113.25-106.00 171.86   60
 29  ω     81.00 108.00   0.50    0.43    --  113.25-106.00 171.86   54
 30  ω     50.00 107.00   0.50    0.43    --  113.25-104.00  72.75  114
 31  ω     75.00 106.00   0.50    0.43    --  113.25 -99.00 -42.96   62
 32  ω     81.00 106.00   0.50    0.43    --  113.25 -99.00  -4.84   50
 33  ω     43.00  76.00   0.50    0.43    --  113.25 -99.00  -4.84   66
 34  ω     50.00  76.00   0.50    0.43    --  113.25 -94.00   0.00   52
 35  ω      5.00  72.00   0.50    0.11    --   47.94 -99.00-120.00  134
 36  ω     48.00  74.00   0.50    0.43    --  113.25-101.00-175.03   52
 37  ω     76.00 106.00   0.50    0.43    --  113.25-101.00-175.03   60
 38  ω     66.00 106.00   0.50    0.43    --  113.25 -98.00-159.53   80
 39  ω     51.00  76.00   0.50    0.43    --  113.25 -94.00-120.00   50
 40  ω     80.00 105.00   0.50    0.43    --  113.25 -94.00-150.00   50
 41  ω     67.00 100.00   0.50    0.43    --  113.25 -94.00 -90.00   66
 42  ω     57.00  82.00   0.50    0.43    --  113.25 -94.00 -60.00   50
 43  ω     80.00 106.00   0.50    0.43    --  113.25 -94.00   0.00   52
 44  ω     69.00 102.00   0.50    0.43    --  113.25 -94.00 150.00   66
 45  ω     56.00  85.00   0.50    0.43    --  113.25 -94.00 120.00   58
 46  ω     46.00  74.00   0.50    0.43    --  113.25 -88.00 103.09   56
 47  ω     64.00 106.00   0.50    0.43    --  113.25 -94.00  90.00   84
 48  ω     52.00  99.00   0.50    0.43    --  113.25 -94.00  60.00   94
 49  ω     68.00 102.00   0.50    0.43    --  113.25 -94.00  30.00   68
 50  ω     87.00 113.00   0.50    0.43    --  113.25 -88.00 103.09   52
 51  ω     55.00  81.00   0.50    0.43    --  113.25 -86.00  74.96   52
 52  ω     86.00 112.00   0.50    0.43    --  113.25 -86.00  74.96   52
 53  ω     86.00 112.00   0.50    0.43    --  113.25 -86.00-103.00   52
 54  ω     63.00 113.00   0.50    0.43    --  113.25 -87.00-137.07  100
 55  ω     81.00 106.00   0.50    0.43    --  113.25 -94.00-120.00   50
 56  ω    101.00 138.00   0.50    0.43    --  113.25 -82.00-174.80   74
 57  ω     42.00  69.00   0.50    0.43    --  113.25 -82.00-174.80   54
 58  ω     48.00  74.00   0.50    0.43    --  113.25 -86.00-103.00   52
 59  ω     99.00 125.00   0.50    0.43    --  113.25 -82.00 -42.58   52
 60  ω     95.00 137.00   0.50    0.43    --  113.25 -85.00  41.42   84
 61  ω     42.00  81.00   0.50    0.43    --  113.25 -85.00  41.42   78
 62  ω    114.00 162.00   0.50    0.43    --  113.25  15.00 120.00   96
 63  ω    107.00 138.00   0.50    0.43    --  113.25  61.00  60.00   62
 64  ω    111.00 137.00   0.50    0.43    --  113.25  77.00 -60.00   52
 65  ω    140.00 167.00   0.50    0.43    --  113.25  77.00 -60.00   54
 66  ω    114.00 140.00   0.50    0.43    --  113.25  61.00 -60.00   52
 67  ω    120.00 162.00   0.50    0.43    --  113.25  61.00 -90.00   84
 68  ω    115.00 178.00   0.50    0.43    --  113.25  45.00-120.00  126
 69  ω    102.00 154.00   0.50    0.43    --  113.25  45.00 -90.00  104
 70  ω    104.00 170.00   0.50    0.43    --  113.25  45.00 -60.00  132
 71  ω    122.00 155.00   0.50    0.43    --  113.25  45.00 -30.00   66
 72  ω    141.00 178.00   0.50    0.43    --  113.25  45.00   0.00   74
 73  ω    104.00 129.00   0.50    0.43    --  113.25  45.00  30.00   50
 74  ω    117.00 154.00   0.50    0.43    --  113.25  30.00  60.00   74
 75  ω    108.00 138.00   0.50    0.43    --  113.25  45.00   0.00   60
 76  ω    110.00 135.00   0.50    0.43    --  113.25  30.00 -30.00   50
 77  ω    134.00 172.00   0.50    0.43    --  113.25  15.00  30.00   76
 78  ω    100.00 148.00   0.50    0.43    --  113.25  15.00 -90.00   96
 79  ω    100.00 130.00   0.50    0.43    --  113.25  15.00-120.00   60
 80  ω    115.00 140.00   0.50    0.43    --  113.25  30.00-150.00   50
 81  ω    109.00 141.00   0.50    0.43    --  113.25  30.00-180.00   64
 82  ω    107.00 161.00   0.50    0.43    --  113.25  15.00-180.00  108
 83  ω    142.00 168.00   0.50    0.43    --  113.25  15.00-120.00   52
 84  ω    101.00 131.00   0.50    0.43    --  113.25  15.00  60.00   60
 85  ω    141.00 168.00   0.50    0.43    --  113.25  15.00  60.00   54
 86  ω    140.00 166.00   0.50    0.43    --  113.25 125.00 120.00   52
 87  ω    143.00 169.00   0.50    0.43    --  113.25 125.00  60.00   52
 88  ω    140.00 165.00   0.50    0.43    --  113.25 125.00  30.00   50
 89  ω    102.00 135.00   0.50    0.43    --  113.25 125.00  30.00   66
 90  ω    129.00 155.00   0.50    0.43    --  113.25 125.00 -60.00   52
 91  ω    109.00 172.00   0.50    0.43    --  113.25 111.00-106.89  126
 92  ω    -49.00 -23.00   0.50    0.43    --  -91.75  45.00   0.00   52
 93  ω   -118.00 -92.00   0.50    0.43    --  -91.75 -49.00 146.85   52
 94  ω    -86.00 -58.00   0.50    0.11    --  -47.94 125.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1268198000
_diffrn_orient_matrix_UB_12      -0.0508746000
_diffrn_orient_matrix_UB_13      -0.0235512000
_diffrn_orient_matrix_UB_21      0.0678017000
_diffrn_orient_matrix_UB_22      0.0205545000
_diffrn_orient_matrix_UB_23      0.0785803000
_diffrn_orient_matrix_UB_31      -0.0648890000
_diffrn_orient_matrix_UB_32      -0.0777521000
_diffrn_orient_matrix_UB_33      0.0360347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5793
_reflns_number_total             5898
_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       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Flack x determined using 2439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+18.3519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0909
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C1(H1A,H1B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C),
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C)
;
_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
Lu1 Lu 0.46676(3) 0.51226(2) 0.68220(2) 0.01491(10) Uani 1 1 d . . . . .
Si3 Si 0.2695(2) 0.32561(13) 0.61058(12) 0.0191(4) Uani 1 1 d . . . . .
Si1 Si 0.3869(2) 0.64872(13) 0.51657(12) 0.0203(4) Uani 1 1 d . . . . .
Si2 Si 0.2046(2) 0.63859(13) 0.79068(12) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.7220(6) 0.5020(4) 0.6625(4) 0.0218(14) Uani 1 1 d . . . . .
N2 N 0.5796(7) 0.4592(4) 0.8034(4) 0.0214(14) Uani 1 1 d . . . . .
C7 C 0.1395(9) 0.7108(5) 0.7129(5) 0.0234(16) Uani 1 1 d . . . . .
H7A H 0.107545 0.762104 0.737028 0.035 Uiso 1 1 calc R U . . .
H7B H 0.063562 0.684563 0.685014 0.035 Uiso 1 1 calc R U . . .
H7C H 0.213697 0.723167 0.676309 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7695(9) 0.4331(5) 0.7116(5) 0.0245(17) Uani 1 1 d . . . . .
H15A H 0.870230 0.427880 0.707139 0.029 Uiso 1 1 calc R U . . .
H15B H 0.727836 0.380944 0.693090 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7517(9) 0.4832(7) 0.5798(5) 0.034(2) Uani 1 1 d . . . . .
H13A H 0.711656 0.429622 0.566189 0.051 Uiso 1 1 calc R U . . .
H13B H 0.851042 0.481290 0.571891 0.051 Uiso 1 1 calc R U . . .
H13C H 0.711948 0.526246 0.546707 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0643(8) 0.6287(6) 0.8654(5) 0.0256(17) Uani 1 1 d . . . . .
H9A H -0.015541 0.601994 0.841758 0.038 Uiso 1 1 calc R U . . .
H9B H 0.038558 0.683739 0.884080 0.038 Uiso 1 1 calc R U . . .
H9C H 0.097035 0.595341 0.909136 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5513(10) 0.5054(5) 0.8758(5) 0.0311(18) Uani 1 1 d . . . . .
H17A H 0.593254 0.560285 0.872624 0.047 Uiso 1 1 calc R U . . .
H17B H 0.589747 0.475404 0.920239 0.047 Uiso 1 1 calc R U . . .
H17C H 0.452056 0.511203 0.882614 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2906(9) 0.2314(5) 0.5466(5) 0.0265(17) Uani 1 1 d . . . . .
H11A H 0.301251 0.248822 0.492379 0.040 Uiso 1 1 calc R U . . .
H11B H 0.209421 0.196177 0.551427 0.040 Uiso 1 1 calc R U . . .
H11C H 0.371937 0.200537 0.562983 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5135(9) 0.3769(5) 0.8108(5) 0.0264(16) Uani 1 1 d . . . . .
H18A H 0.414353 0.383921 0.816765 0.040 Uiso 1 1 calc R U . . .
H18B H 0.550315 0.348318 0.856521 0.040 Uiso 1 1 calc R U . . .
H18C H 0.532326 0.344166 0.764082 0.040 Uiso 1 1 calc R U . . .
C1 C 0.4750(9) 0.6359(5) 0.6116(4) 0.0210(14) Uani 1 1 d . . . . .
H1A H 0.439480 0.679687 0.646285 0.025 Uiso 1 1 calc R U . . .
H1B H 0.573006 0.648331 0.602602 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2359(10) 0.2859(6) 0.7118(5) 0.0305(19) Uani 1 1 d . . . . .
H10A H 0.315193 0.254165 0.729857 0.046 Uiso 1 1 calc R U . . .
H10B H 0.154654 0.250345 0.711325 0.046 Uiso 1 1 calc R U . . .
H10C H 0.220214 0.332631 0.746970 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2621(8) 0.5382(5) 0.7517(4) 0.0193(15) Uani 1 1 d . . . . .
H2A H 0.251(10) 0.494(7) 0.792(6) 0.03(2) Uiso 1 1 d . . . . .
H2B H 0.200(12) 0.531(7) 0.717(6) 0.03(3) Uiso 1 1 d . . . . .
C12 C 0.1078(9) 0.3785(5) 0.5779(6) 0.0279(18) Uani 1 1 d . . . . .
H12A H 0.094899 0.429370 0.607882 0.042 Uiso 1 1 calc R U . . .
H12B H 0.029525 0.341721 0.586214 0.042 Uiso 1 1 calc R U . . .
H12C H 0.114915 0.392048 0.522445 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4192(8) 0.3969(5) 0.6065(4) 0.0181(15) Uani 1 1 d . . . . .
H3A H 0.499(13) 0.361(7) 0.606(7) 0.04(3) Uiso 1 1 d . . . . .
H3B H 0.427(10) 0.412(6) 0.553(6) 0.02(2) Uiso 1 1 d . . . . .
C14 C 0.7963(10) 0.5779(5) 0.6835(7) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.775035 0.621406 0.645689 0.056 Uiso 1 1 calc R U . . .
H14B H 0.895053 0.567079 0.683133 0.056 Uiso 1 1 calc R U . . .
H14C H 0.768245 0.595872 0.735529 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4948(10) 0.6045(6) 0.4358(5) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.580491 0.635697 0.431707 0.051 Uiso 1 1 calc R U . . .
H4B H 0.444566 0.608261 0.386533 0.051 Uiso 1 1 calc R U . . .
H4C H 0.515396 0.546479 0.447033 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7309(9) 0.4473(6) 0.7956(5) 0.0283(19) Uani 1 1 d . . . . .
H16A H 0.759862 0.399219 0.827194 0.034 Uiso 1 1 calc R U . . .
H16B H 0.779187 0.496708 0.815497 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3495(12) 0.7592(6) 0.4885(6) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.286537 0.783592 0.526496 0.056 Uiso 1 1 calc R U . . .
H5B H 0.307347 0.760458 0.436773 0.056 Uiso 1 1 calc R U . . .
H5C H 0.435068 0.790761 0.487675 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2170(10) 0.5924(6) 0.5165(6) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.233287 0.532754 0.518293 0.050 Uiso 1 1 calc R U . . .
H6B H 0.166316 0.606256 0.469054 0.050 Uiso 1 1 calc R U . . .
H6C H 0.163539 0.609146 0.562085 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3488(9) 0.6945(6) 0.8407(5) 0.0254(17) Uani 1 1 d . . . . .
H8A H 0.424045 0.703063 0.803900 0.038 Uiso 1 1 calc R U . . .
H8B H 0.381366 0.661423 0.884763 0.038 Uiso 1 1 calc R U . . .
H8C H 0.316004 0.748031 0.859643 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N1 2.520(6) . ?
Lu1 N2 2.509(7) . ?
Lu1 C1 2.343(7) . ?
Lu1 C2 2.366(7) . ?
Lu1 C3 2.323(7) . ?
Si3 C11 1.891(9) . ?
Si3 C10 1.884(9) . ?
Si3 C12 1.882(9) . ?
Si3 C3 1.863(8) . ?
Si1 C1 1.857(8) . ?
Si1 C4 1.885(9) . ?
Si1 C5 1.888(9) . ?
Si1 C6 1.892(10) . ?
Si2 C7 1.886(8) . ?
Si2 C9 1.884(8) . ?
Si2 C2 1.845(8) . ?
Si2 C8 1.882(8) . ?
N1 C15 1.473(10) . ?
N1 C13 1.483(11) . ?
N1 C14 1.472(11) . ?
N2 C17 1.479(10) . ?
N2 C18 1.487(10) . ?
N2 C16 1.496(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 H2A 1.00(11) . ?
C2 H2B 0.86(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3A 0.97(13) . ?
C3 H3B 0.95(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
N2 Lu1 N1 69.8(2) . . ?
C1 Lu1 N1 87.3(3) . . ?
C1 Lu1 N2 135.1(3) . . ?
C1 Lu1 C2 98.0(3) . . ?
C2 Lu1 N1 156.1(2) . . ?
C2 Lu1 N2 90.7(2) . . ?
C3 Lu1 N1 94.0(2) . . ?
C3 Lu1 N2 106.1(2) . . ?
C3 Lu1 C1 113.8(3) . . ?
C3 Lu1 C2 104.9(3) . . ?
C10 Si3 C11 106.3(4) . . ?
C12 Si3 C11 106.5(4) . . ?
C12 Si3 C10 106.6(4) . . ?
C3 Si3 C11 113.1(4) . . ?
C3 Si3 C10 112.5(4) . . ?
C3 Si3 C12 111.4(4) . . ?
C1 Si1 C4 110.3(4) . . ?
C1 Si1 C5 114.9(4) . . ?
C1 Si1 C6 110.6(4) . . ?
C4 Si1 C5 106.2(5) . . ?
C4 Si1 C6 107.8(4) . . ?
C5 Si1 C6 106.7(5) . . ?
C9 Si2 C7 106.9(4) . . ?
C2 Si2 C7 113.0(4) . . ?
C2 Si2 C9 113.2(4) . . ?
C2 Si2 C8 111.3(4) . . ?
C8 Si2 C7 106.1(4) . . ?
C8 Si2 C9 105.8(4) . . ?
C15 N1 Lu1 106.5(5) . . ?
C15 N1 C13 109.4(7) . . ?
C13 N1 Lu1 109.6(5) . . ?
C14 N1 Lu1 113.5(5) . . ?
C14 N1 C15 109.7(6) . . ?
C14 N1 C13 108.1(8) . . ?
C17 N2 Lu1 116.4(5) . . ?
C17 N2 C18 107.5(6) . . ?
C17 N2 C16 109.0(7) . . ?
C18 N2 Lu1 100.8(4) . . ?
C18 N2 C16 108.7(6) . . ?
C16 N2 Lu1 113.8(5) . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 C16 110.7(7) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Lu1 C1 H1A 106.7 . . ?
Lu1 C1 H1B 106.7 . . ?
Si1 C1 Lu1 122.4(4) . . ?
Si1 C1 H1A 106.7 . . ?
Si1 C1 H1B 106.7 . . ?
H1A C1 H1B 106.6 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Lu1 C2 H2A 108(6) . . ?
Lu1 C2 H2B 103(7) . . ?
Si2 C2 Lu1 126.6(4) . . ?
Si2 C2 H2A 110(6) . . ?
Si2 C2 H2B 99(7) . . ?
H2A C2 H2B 108(9) . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Lu1 C3 H3A 109(7) . . ?
Lu1 C3 H3B 109(6) . . ?
Si3 C3 Lu1 129.4(4) . . ?
Si3 C3 H3A 105(7) . . ?
Si3 C3 H3B 105(6) . . ?
H3A C3 H3B 94(9) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C16 C15 110.6(7) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Lu1 N1 C15 C16 -57.2(7) . . . . ?
Lu1 N2 C16 C15 -25.2(8) . . . . ?
N1 C15 C16 N2 56.6(9) . . . . ?
C7 Si2 C2 Lu1 74.5(6) . . . . ?
C13 N1 C15 C16 -175.6(7) . . . . ?
C9 Si2 C2 Lu1 -163.8(4) . . . . ?
C17 N2 C16 C15 -156.9(7) . . . . ?
C11 Si3 C3 Lu1 -171.4(5) . . . . ?
C18 N2 C16 C15 86.2(8) . . . . ?
C10 Si3 C3 Lu1 -50.9(6) . . . . ?
C12 Si3 C3 Lu1 68.7(6) . . . . ?
C14 N1 C15 C16 66.0(9) . . . . ?
C4 Si1 C1 Lu1 -82.1(6) . . . . ?
C5 Si1 C1 Lu1 157.9(5) . . . . ?
C6 Si1 C1 Lu1 37.1(6) . . . . ?
C8 Si2 C2 Lu1 -44.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.544

####################################################################### 
# 
# 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_pla24006_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2351145'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H47 O3 Sc Si3'
_chemical_formula_sum            'C18 H47 O3 Sc Si3'
_chemical_formula_weight         440.78
_exptl_crystal_recrystallization_method hexane
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale colourless'
_diffrn_ambient_temperature      99.98(10)
_chemical_oxdiff_formula         'Sc Si3 C50 O3 H30'
_chemical_oxdiff_usercomment     ELTA-224
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .
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                   9.48680(10)
_cell_length_b                   15.77720(10)
_cell_length_c                   18.69720(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.9560(10)
_cell_angle_gamma                90
_cell_volume                     2737.80(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39959
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      79.6700
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    3.648
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.0379
-4 2 10 0.0723
0 -5 -10 0.1100
5 -1 -9 0.0876
2 -4 -11 0.0960
6 3 -3 0.0816
0 -9 6 0.0328
-5 -5 2 0.0712
0 9 -6 0.0469
5 -6 -4 0.0864
0 -10 -3 0.0672
-4 8 4 0.0662
-2 -6 9 0.0349
5 0 5 0.0796

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0016 0.9995 1.9979 -0.1062 0.1527 0.0574
-4.2602 1.8863 10.0327 -0.4967 0.7223 -0.4812
-0.0470 -5.1992 -10.2068 0.5399 -0.7855 -0.3025
5.0441 -0.6908 -8.8299 0.4270 -0.6207 0.6576
1.9669 -4.0941 -11.0029 0.5661 -0.8234 0.0387
5.9026 2.8829 -3.0366 0.1140 -0.1652 0.9796
0.4197 -8.5723 6.2657 -0.8639 -0.4693 -0.1826
-5.2079 -5.4662 2.1801 -0.1914 -0.1044 -0.9759
0.3661 8.8008 -6.1686 0.8347 0.4534 0.3126
4.8675 -6.1428 -3.5194 -0.2039 -0.8492 0.4871
-0.0820 -9.9161 -2.9143 -0.2133 -0.8896 -0.4039
-3.8238 7.8266 3.6554 0.2251 0.9378 -0.2641
-2.2322 -6.4262 9.0849 -0.8733 -0.0687 -0.4824
4.9592 0.0836 5.0217 -0.5755 -0.0456 0.8165

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61454
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.043
_diffrn_reflns_theta_min         3.700
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  91.00   0.50    0.33    --  113.25-125.00  90.00   74
  2  ω      3.00  79.00   0.50    0.08    --   47.94 -99.00  60.00  152
  3  ω     67.00  92.00   0.50    0.08    --   47.94-125.00  30.00   50
  4  ω     69.00  94.00   0.50    0.08    --   47.94-125.00   0.00   50
  5  ω     56.00  82.00   0.50    0.33    --  113.25-125.00 -90.00   52
  6  ω     65.00 111.00   0.50    0.33    --  113.25-125.00-150.00   92
  7  ω     58.00  84.00   0.50    0.33    --  113.25-125.00 -60.00   52
  8  ω     44.00  69.00   0.50    0.33    --  113.25-125.00 -30.00   50
  9  ω     63.00  89.00   0.50    0.33    --  113.25-125.00   0.00   52
 10  ω     51.00  77.00   0.50    0.33    --  113.25-125.00  60.00   52
 11  ω     44.00 110.00   0.50    0.33    --  113.25-125.00  30.00  132
 12  ω     63.00 104.00   0.50    0.33    --  113.25 -94.00  90.00   82
 13  ω     57.00 106.00   0.50    0.33    --  113.25 -98.00 -37.97   98
 14  ω     81.00 107.00   0.50    0.33    --  113.25-125.00-120.00   52
 15  ω     72.00  99.00   0.50    0.33    --  113.25-125.00-180.00   54
 16  ω     69.00 105.00   0.50    0.33    --  113.25 -94.00-180.00   72
 17  ω     75.00 106.00   0.50    0.33    --  113.25 -94.00-150.00   62
 18  ω     51.00  82.00   0.50    0.33    --  113.25 -94.00 -60.00   62
 19  ω     43.00  69.00   0.50    0.33    --  113.25 -94.00   0.00   52
 20  ω     76.00 106.00   0.50    0.33    --  113.25 -94.00-120.00   60
 21  ω     73.00 106.00   0.50    0.33    --  113.25 -94.00   0.00   66
 22  ω     52.00  77.00   0.50    0.33    --  113.25 -94.00  30.00   50
 23  ω     72.00  99.00   0.50    0.33    --  113.25 -94.00 150.00   54
 24  ω     52.00 106.00   0.50    0.33    --  113.25 -94.00 120.00  108
 25  ω    104.00 130.00   0.50    0.33    --  113.25 -88.00  27.42   52
 26  ω    100.00 141.00   0.50    0.33    --  113.25 -87.00  -9.17   82
 27  ω     44.00  70.00   0.50    0.33    --  113.25 -88.00-171.89   52
 28  ω     42.00  71.00   0.50    0.33    --  113.25 -82.00-165.79   58
 29  ω     45.00  71.00   0.50    0.33    --  113.25 -94.00-120.00   52
 30  ω     68.00  94.00   0.50    0.33    --  113.25 -87.00-141.04   52
 31  ω    102.00 130.00   0.50    0.33    --  113.25 -87.00-141.04   56
 32  ω    108.00 137.00   0.50    0.33    --  113.25 -88.00-171.89   58
 33  ω     83.00 109.00   0.50    0.33    --  113.25 -82.00-165.79   52
 34  ω    -25.00   2.00   0.50    0.08    --   47.94 -19.00-180.00   54
 35  ω    109.00 135.00   0.50    0.33    --  113.25 -77.00-120.00   52
 36  ω     64.00 114.00   0.50    0.33    --  113.25 -77.00   0.00  100
 37  ω     96.00 137.00   0.50    0.33    --  113.25 -79.00 146.74   82
 38  ω     43.00  69.00   0.50    0.33    --  113.25 -79.00 146.74   52
 39  ω     60.00 109.00   0.50    0.33    --  113.25 -79.00 121.58   98
 40  ω     94.00 134.00   0.50    0.33    --  113.25 -77.00 -30.90   80
 41  ω     47.00  77.00   0.50    0.33    --  113.25 -77.00 -90.00   60
 42  ω     46.00  72.00   0.50    0.33    --  113.25 -77.00-150.00   52
 43  ω     42.00  67.00   0.50    0.33    --  113.25 -61.00-120.00   50
 44  ω     49.00  78.00   0.50    0.33    --  113.25 -77.00-120.00   58
 45  ω     60.00  86.00   0.50    0.33    --  113.25 -77.00 -30.90   52
 46  ω     42.00  67.00   0.50    0.33    --  113.25 -61.00   0.00   50
 47  ω     44.00  71.00   0.50    0.33    --  113.25 -61.00 120.00   54
 48  ω     42.00  68.00   0.50    0.33    --  113.25 -61.00 150.00   52
 49  ω     45.00  70.00   0.50    0.33    --  113.25 -61.00  90.00   50
 50  ω     42.00  67.00   0.50    0.33    --  113.25 -61.00  60.00   50
 51  ω     45.00  70.00   0.50    0.33    --  113.25 -61.00 -60.00   50
 52  ω    148.00 174.00   0.50    0.33    --  113.25 125.00-150.00   52
 53  ω    139.00 165.00   0.50    0.33    --  113.25 125.00-180.00   52
 54  ω     97.00 133.00   0.50    0.33    --  113.25 125.00-150.00   72
 55  ω     95.00 120.00   0.50    0.33    --  113.25 125.00-120.00   50
 56  ω    110.00 139.00   0.50    0.33    --  113.25 125.00   0.00   58
 57  ω    118.00 162.00   0.50    0.33    --  113.25 125.00 120.00   88
 58  ω    136.00 166.00   0.50    0.33    --  113.25  15.00  30.00   60
 59  ω    122.00 148.00   0.50    0.33    --  113.25  77.00  90.00   52
 60  ω    120.00 161.00   0.50    0.33    --  113.25  77.00 120.00   82
 61  ω    111.00 148.00   0.50    0.33    --  113.25  77.00 150.00   74
 62  ω    108.00 177.00   0.50    0.33    --  113.25  61.00  90.00  138
 63  ω    106.00 152.00   0.50    0.33    --  113.25  61.00 120.00   92
 64  ω    107.00 154.00   0.50    0.33    --  113.25  61.00  60.00   94
 65  ω    111.00 146.00   0.50    0.33    --  113.25  61.00 150.00   70
 66  ω    115.00 141.00   0.50    0.33    --  113.25  61.00   0.00   52
 67  ω    150.00 177.00   0.50    0.33    --  113.25  61.00   0.00   54
 68  ω    135.00 178.00   0.50    0.33    --  113.25  77.00 -30.00   86
 69  ω    107.00 137.00   0.50    0.33    --  113.25  61.00  30.00   60
 70  ω    107.00 141.00   0.50    0.33    --  113.25  61.00 -60.00   68
 71  ω    108.00 162.00   0.50    0.33    --  113.25  61.00-120.00  108
 72  ω    115.00 159.00   0.50    0.33    --  113.25  77.00-180.00   88
 73  ω    139.00 170.00   0.50    0.33    --  113.25  61.00-150.00   62
 74  ω    110.00 143.00   0.50    0.33    --  113.25  45.00 -90.00   66
 75  ω    150.00 176.00   0.50    0.33    --  113.25  45.00 -90.00   52
 76  ω    136.00 167.00   0.50    0.33    --  113.25  45.00  30.00   62
 77  ω    115.00 157.00   0.50    0.33    --  113.25  30.00 -60.00   84
 78  ω    105.00 156.00   0.50    0.33    --  113.25  30.00  60.00  102
 79  ω    106.00 151.00   0.50    0.33    --  113.25  45.00  90.00   90
 80  ω    131.00 157.00   0.50    0.33    --  113.25  45.00 120.00   52
 81  ω    122.00 170.00   0.50    0.33    --  113.25  15.00  60.00   96
 82  ω    110.00 136.00   0.50    0.33    --  113.25  30.00-120.00   52
 83  ω    115.00 142.00   0.50    0.33    --  113.25  30.00 -30.00   54
 84  ω    118.00 144.00   0.50    0.33    --  113.25  30.00  30.00   52
 85  ω     38.00 116.00   0.50    0.08    --   47.94  47.00 153.73  156
 86  ω    -59.00  21.00   0.50    0.08    --  -47.94  57.00 -60.00  160
 87  ω    -53.00 -20.00   0.50    0.33    --  -91.75  45.00-150.00   66
 88  ω    -16.00  28.00   0.50    0.08    --  -47.94  19.00-120.00   88
 89  ω      1.00  28.00   0.50    0.08    --  -47.94  19.00 -60.00   54
 90  ω    -14.00  19.00   0.50    0.08    --  -47.94  19.00  90.00   66
 91  ω   -120.00 -36.00   0.50    0.08    --  -47.94 -45.00 155.76  168
 92  ω   -162.00-133.00   0.50    0.33    --  -91.75 -77.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0407594000
_diffrn_orient_matrix_UB_12      0.0439128000
_diffrn_orient_matrix_UB_13      -0.0750762000
_diffrn_orient_matrix_UB_21      -0.0477926000
_diffrn_orient_matrix_UB_22      0.0792961000
_diffrn_orient_matrix_UB_23      0.0367877000
_diffrn_orient_matrix_UB_31      0.1535274000
_diffrn_orient_matrix_UB_32      0.0364098000
_diffrn_orient_matrix_UB_33      0.0103806000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5703
_reflns_number_total             5972
_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       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.110
_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)+(0.0495P)²+0.6268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0851
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C3(H3A,H3B), C16(H16A,H16B), C15(H15A,H15B), C14(H14A,H14B)
1.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C7(H7A,
 H7B,H7C), C18(H18A,H18B,H18C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.45166(2) 0.70789(2) 0.31325(2) 0.01781(7) Uani 1 1 d . . . . .
Si2 Si 0.71186(3) 0.55313(2) 0.40593(2) 0.02068(9) Uani 1 1 d . . . . .
Si3 Si 0.27473(3) 0.76962(2) 0.46629(2) 0.02021(8) Uani 1 1 d . . . . .
Si1 Si 0.68115(4) 0.89137(2) 0.34211(2) 0.02470(9) Uani 1 1 d . . . . .
O3 O 0.20400(9) 0.73441(6) 0.25908(5) 0.02555(19) Uani 1 1 d . . . . .
O2 O 0.32433(9) 0.58442(6) 0.28302(5) 0.02368(18) Uani 1 1 d . . . . .
O1 O 0.44092(12) 0.67407(7) 0.18893(5) 0.0345(2) Uani 1 1 d . . . . .
C17 C 0.10382(14) 0.66530(9) 0.24857(8) 0.0290(3) Uani 1 1 d . . . . .
H17A H 0.077026 0.650042 0.196141 0.035 Uiso 1 1 calc R U . . .
H17B H 0.015254 0.681050 0.265605 0.035 Uiso 1 1 calc R U . . .
C2 C 0.40503(13) 0.71053(7) 0.42546(7) 0.0208(2) Uani 1 1 d . . . . .
C3 C 0.50444(13) 0.84646(8) 0.29909(7) 0.0235(2) Uani 1 1 d . . . . .
H3A H 0.490804 0.856929 0.245887 0.028 Uiso 1 1 calc R U . . .
H3B H 0.430400 0.880282 0.316570 0.028 Uiso 1 1 calc R U . . .
C1 C 0.66334(13) 0.63813(8) 0.33756(7) 0.0234(2) Uani 1 1 d . . . . .
C5 C 0.75319(14) 0.59686(9) 0.50153(7) 0.0284(3) Uani 1 1 d . . . . .
H5A H 0.831959 0.638011 0.506235 0.043 Uiso 1 1 calc R U . . .
H5B H 0.781841 0.550518 0.536414 0.043 Uiso 1 1 calc R U . . .
H5C H 0.667302 0.624858 0.511787 0.043 Uiso 1 1 calc R U . . .
C16 C 0.17819(14) 0.59144(8) 0.29275(7) 0.0276(3) Uani 1 1 d . . . . .
H16A H 0.177852 0.600127 0.345158 0.033 Uiso 1 1 calc R U . . .
H16B H 0.125419 0.538340 0.276720 0.033 Uiso 1 1 calc R U . . .
C6 C 0.56464(14) 0.47246(8) 0.40085(8) 0.0291(3) Uani 1 1 d . . . . .
H6A H 0.477430 0.500249 0.409667 0.044 Uiso 1 1 calc R U . . .
H6B H 0.595326 0.428677 0.437990 0.044 Uiso 1 1 calc R U . . .
H6C H 0.544311 0.446345 0.352238 0.044 Uiso 1 1 calc R U . . .
C4 C 0.87708(14) 0.49191(9) 0.39399(8) 0.0308(3) Uani 1 1 d . . . . .
H4A H 0.860092 0.467305 0.344827 0.046 Uiso 1 1 calc R U . . .
H4B H 0.896656 0.446482 0.430450 0.046 Uiso 1 1 calc R U . . .
H4C H 0.960031 0.530263 0.400528 0.046 Uiso 1 1 calc R U . . .
C9 C 0.09312(14) 0.71758(10) 0.44826(8) 0.0317(3) Uani 1 1 d . . . . .
H9A H 0.051951 0.718637 0.395671 0.047 Uiso 1 1 calc R U . . .
H9B H 0.029385 0.748194 0.474407 0.047 Uiso 1 1 calc R U . . .
H9C H 0.103089 0.658705 0.465266 0.047 Uiso 1 1 calc R U . . .
C7 C 0.33593(18) 0.77828(10) 0.56838(8) 0.0371(3) Uani 1 1 d . . . . .
H7A H 0.338665 0.721701 0.590266 0.056 Uiso 1 1 calc R U . . .
H7B H 0.268595 0.814185 0.587986 0.056 Uiso 1 1 calc R U . . .
H7C H 0.432412 0.803451 0.580072 0.056 Uiso 1 1 calc R U . . .
C18 C 0.15253(15) 0.80426(9) 0.21191(8) 0.0319(3) Uani 1 1 d . . . . .
H18A H 0.222243 0.850833 0.221487 0.048 Uiso 1 1 calc R U . . .
H18B H 0.059681 0.823446 0.221150 0.048 Uiso 1 1 calc R U . . .
H18C H 0.140455 0.786271 0.160834 0.048 Uiso 1 1 calc R U . . .
C12 C 0.82519(14) 0.85510(10) 0.29344(9) 0.0349(3) Uani 1 1 d . . . . .
H12A H 0.828627 0.793017 0.293288 0.052 Uiso 1 1 calc R U . . .
H12B H 0.918699 0.877424 0.318693 0.052 Uiso 1 1 calc R U . . .
H12C H 0.803305 0.875951 0.242975 0.052 Uiso 1 1 calc R U . . .
C8 C 0.24593(17) 0.88146(9) 0.43123(9) 0.0366(3) Uani 1 1 d . . . . .
H8A H 0.338424 0.911406 0.439985 0.055 Uiso 1 1 calc R U . . .
H8B H 0.179737 0.910736 0.456787 0.055 Uiso 1 1 calc R U . . .
H8C H 0.204641 0.880467 0.378653 0.055 Uiso 1 1 calc R U . . .
C15 C 0.34399(19) 0.54275(9) 0.21772(8) 0.0379(3) Uani 1 1 d . . . . .
H15A H 0.263365 0.502823 0.201091 0.046 Uiso 1 1 calc R U . . .
H15B H 0.434527 0.509600 0.228405 0.046 Uiso 1 1 calc R U . . .
C10 C 0.73553(16) 0.86187(10) 0.44153(8) 0.0354(3) Uani 1 1 d . . . . .
H10A H 0.662014 0.881673 0.467520 0.053 Uiso 1 1 calc R U . . .
H10B H 0.828127 0.888444 0.462746 0.053 Uiso 1 1 calc R U . . .
H10C H 0.744759 0.800145 0.446115 0.053 Uiso 1 1 calc R U . . .
C11 C 0.68607(18) 1.01096(9) 0.34028(11) 0.0423(4) Uani 1 1 d . . . . .
H11A H 0.664853 1.030635 0.289461 0.063 Uiso 1 1 calc R U . . .
H11B H 0.782003 1.030697 0.364580 0.063 Uiso 1 1 calc R U . . .
H11C H 0.613915 1.033615 0.365841 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3502(2) 0.60578(12) 0.15747(9) 0.0443(4) Uani 1 1 d . . . . .
H14A H 0.389901 0.578446 0.118228 0.053 Uiso 1 1 calc R U . . .
H14B H 0.252404 0.627042 0.136100 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4824(3) 0.72743(14) 0.13629(10) 0.0542(5) Uani 1 1 d . . . . .
H13A H 0.397914 0.758205 0.109654 0.081 Uiso 1 1 calc R U . . .
H13B H 0.523241 0.693106 0.101891 0.081 Uiso 1 1 calc R U . . .
H13C H 0.554724 0.768007 0.160761 0.081 Uiso 1 1 calc R U . . .
H2A H 0.501(2) 0.7333(13) 0.4498(11) 0.040(5) Uiso 1 1 d . . . . .
H2B H 0.4039(19) 0.6510(13) 0.4412(10) 0.034(4) Uiso 1 1 d . . . . .
H1A H 0.731(2) 0.6817(14) 0.3505(12) 0.044(5) Uiso 1 1 d . . . . .
H1B H 0.675(2) 0.6168(14) 0.2894(13) 0.050(6) Uiso 1 1 d . . . . .


_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 2.3948(9) . ?
Sc1 O2 2.3000(9) . ?
Sc1 O1 2.3665(10) . ?
Sc1 C2 2.2324(12) . ?
Sc1 C3 2.2705(12) . ?
Sc1 C1 2.2522(12) . ?
Si2 C1 1.8441(13) . ?
Si2 C5 1.8801(14) . ?
Si2 C6 1.8774(13) . ?
Si2 C4 1.8932(13) . ?
Si3 C2 1.8359(12) . ?
Si3 C9 1.8750(14) . ?
Si3 C7 1.8815(15) . ?
Si3 C8 1.8826(14) . ?
Si1 C3 1.8441(13) . ?
Si1 C12 1.8810(15) . ?
Si1 C10 1.8818(15) . ?
Si1 C11 1.8878(15) . ?
O3 C17 1.4329(15) . ?
O3 C18 1.4326(16) . ?
O2 C16 1.4395(16) . ?
O2 C15 1.4324(16) . ?
O1 C14 1.427(2) . ?
O1 C13 1.412(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.5155(18) . ?
C2 H2A 0.99(2) . ?
C2 H2B 0.99(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.94(2) . ?
C1 H1B 0.99(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.513(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O2 Sc1 O3 67.96(3) . . ?
O2 Sc1 O1 69.76(4) . . ?
O1 Sc1 O3 77.59(4) . . ?
C2 Sc1 O3 91.50(4) . . ?
C2 Sc1 O2 92.90(4) . . ?
C2 Sc1 O1 161.94(4) . . ?
C2 Sc1 C3 100.55(5) . . ?
C2 Sc1 C1 99.30(4) . . ?
C3 Sc1 O3 90.18(4) . . ?
C3 Sc1 O2 154.70(4) . . ?
C3 Sc1 O1 93.91(4) . . ?
C1 Sc1 O3 157.87(4) . . ?
C1 Sc1 O2 92.10(4) . . ?
C1 Sc1 O1 86.74(4) . . ?
C1 Sc1 C3 106.57(4) . . ?
C1 Si2 C5 111.42(6) . . ?
C1 Si2 C6 112.44(6) . . ?
C1 Si2 C4 112.53(6) . . ?
C5 Si2 C4 106.54(6) . . ?
C6 Si2 C5 107.66(6) . . ?
C6 Si2 C4 105.88(6) . . ?
C2 Si3 C9 112.06(6) . . ?
C2 Si3 C7 111.46(6) . . ?
C2 Si3 C8 113.12(6) . . ?
C9 Si3 C7 107.05(7) . . ?
C9 Si3 C8 106.63(7) . . ?
C7 Si3 C8 106.10(7) . . ?
C3 Si1 C12 110.98(7) . . ?
C3 Si1 C10 111.98(6) . . ?
C3 Si1 C11 113.56(7) . . ?
C12 Si1 C10 108.95(7) . . ?
C12 Si1 C11 105.79(8) . . ?
C10 Si1 C11 105.21(8) . . ?
C17 O3 Sc1 119.33(7) . . ?
C18 O3 Sc1 125.04(8) . . ?
C18 O3 C17 111.66(10) . . ?
C16 O2 Sc1 111.98(7) . . ?
C15 O2 Sc1 116.34(8) . . ?
C15 O2 C16 116.23(11) . . ?
C14 O1 Sc1 118.34(9) . . ?
C13 O1 Sc1 126.09(11) . . ?
C13 O1 C14 113.20(13) . . ?
O3 C17 H17A 110.4 . . ?
O3 C17 H17B 110.4 . . ?
O3 C17 C16 106.84(10) . . ?
H17A C17 H17B 108.6 . . ?
C16 C17 H17A 110.4 . . ?
C16 C17 H17B 110.4 . . ?
Sc1 C2 H2A 95.5(12) . . ?
Sc1 C2 H2B 106.3(11) . . ?
Si3 C2 Sc1 132.99(6) . . ?
Si3 C2 H2A 104.9(12) . . ?
Si3 C2 H2B 108.0(11) . . ?
H2A C2 H2B 105.8(15) . . ?
Sc1 C3 H3A 107.0 . . ?
Sc1 C3 H3B 107.0 . . ?
Si1 C3 Sc1 121.44(6) . . ?
Si1 C3 H3A 107.0 . . ?
Si1 C3 H3B 107.0 . . ?
H3A C3 H3B 106.7 . . ?
Sc1 C1 H1A 103.3(13) . . ?
Sc1 C1 H1B 104.1(13) . . ?
Si2 C1 Sc1 125.40(6) . . ?
Si2 C1 H1A 107.1(13) . . ?
Si2 C1 H1B 109.0(13) . . ?
H1A C1 H1B 106.6(18) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C16 C17 110.00(11) . . ?
O2 C16 H16A 109.7 . . ?
O2 C16 H16B 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C15 H15A 109.3 . . ?
O2 C15 H15B 109.3 . . ?
O2 C15 C14 111.41(12) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C14 C15 107.61(12) . . ?
O1 C14 H14A 110.2 . . ?
O1 C14 H14B 110.2 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Sc1 O3 C17 C16 13.35(14) . . . . ?
Sc1 O2 C16 C17 56.28(11) . . . . ?
Sc1 O2 C15 C14 -40.42(16) . . . . ?
Sc1 O1 C14 C15 -30.01(17) . . . . ?
O3 C17 C16 O2 -43.54(14) . . . . ?
O2 C15 C14 O1 44.36(19) . . . . ?
C5 Si2 C1 Sc1 -74.92(9) . . . . ?
C16 O2 C15 C14 94.78(16) . . . . ?
C6 Si2 C1 Sc1 46.04(10) . . . . ?
C4 Si2 C1 Sc1 165.50(7) . . . . ?
C9 Si3 C2 Sc1 83.25(10) . . . . ?
C7 Si3 C2 Sc1 -156.80(9) . . . . ?
C18 O3 C17 C16 172.06(11) . . . . ?
C12 Si1 C3 Sc1 73.72(8) . . . . ?
C8 Si3 C2 Sc1 -37.34(11) . . . . ?
C15 O2 C16 C17 -80.80(14) . . . . ?
C10 Si1 C3 Sc1 -48.27(9) . . . . ?
C11 Si1 C3 Sc1 -167.26(8) . . . . ?
C13 O1 C14 C15 166.42(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.728

####################################################################### 
# 
# 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_pla24134_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2369795'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H49 N2 Si3 Sm'
_chemical_formula_sum            'C18 H49 N2 Si3 Sm'
_chemical_formula_weight         528.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sm Si3 N4 C20 H50'
_chemical_oxdiff_usercomment     ELTA-SmTm
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.87370(10)
_cell_length_b                   16.22530(10)
_cell_length_c                   17.35450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2780.26(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47868
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      79.7010
_cell_measurement_theta_min      5.0800
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    17.107
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 7 -3 0.0390
-3 1 10 0.0623
3 -10 0 0.0872
1 3 11 0.0645
-1 -6 -9 0.0634
-4 -4 -8 0.0611
2 10 -3 0.0656
-2 -10 2 0.1165
5 3 5 0.0323
-5 -3 -5 0.0485
2 0 1 0.0446
-2 0 -1 0.0289
5 -3 -6 0.0693

_exptl_crystal_preparation       
'crystallization from cold concentrated hexane solution.'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.074
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.6497 6.5206 -3.3843 -0.1626 -0.6815 0.7136
-2.6543 1.4997 10.1273 -0.0216 -0.7979 -0.6025
2.5908 -9.6307 0.2743 -0.3198 0.7700 -0.5521
1.2849 2.5685 10.6838 0.4952 -0.4711 -0.7299
-0.9114 -6.4238 -8.7809 -0.6656 0.6322 0.3967
-3.6695 -4.2322 -8.0471 -0.8204 0.1975 0.5366
1.8081 9.6170 -3.3133 0.7555 -0.1807 0.6297
-2.1673 -9.6958 2.2013 -0.8202 0.1963 -0.5374
5.3293 2.8464 5.4673 0.8716 0.1612 -0.4629
-5.3293 -2.8464 -5.4673 -0.8716 -0.1612 0.4629
1.9957 0.0043 0.9988 0.2403 0.1628 -0.1432
-1.9957 -0.0043 -0.9988 -0.2403 -0.1628 0.1432
4.8909 -3.1622 -6.4568 0.2298 0.9577 0.1733

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.931
_diffrn_reflns_theta_min         3.729
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  15.00   0.50    0.25    --  -47.95  77.00 120.00  132
  2  ω   -121.00 -35.00   0.50    0.25    --  -47.95 -40.00 -35.19  172
  3  ω    -54.00 -21.00   0.50    0.25    --  -47.95  57.00 -30.00   66
  4  ω    -61.00  25.00   0.50    0.25    --  -47.95  57.00  90.00  172
  5  ω    -50.00  25.00   0.50    0.25    --  -47.95  37.00-150.00  150
  6  ω    -61.00 -17.00   0.50    0.25    --  -47.95 125.00  30.00   88
  7  ω     61.00  88.00   0.50    0.25    --   47.95  45.00  54.15   54
  8  ω     35.00  93.00   0.50    0.25    --   47.95-125.00   0.00  116
  9  ω   -138.00-109.00   0.50    1.00    --  -91.75 -30.00  60.00   58
 10  ω     75.00 113.00   0.50    1.00    --  113.25 -88.00 -47.49   76
 11  ω     43.00  77.00   0.50    1.00    --  113.25 -77.00  60.00   68
 12  ω     43.00  69.00   0.50    1.00    --  113.25 -77.00-180.00   52
 13  ω    111.00 154.00   0.50    1.00    --  113.25  77.00  60.00   86
 14  ω    134.00 174.00   0.50    1.00    --  113.25  77.00 -60.00   80
 15  ω     96.00 137.00   0.50    1.00    --  113.25 -86.00  12.30   82
 16  ω     45.00  83.00   0.50    1.00    --  113.25 -88.00 -91.64   76
 17  ω    107.00 146.00   0.50    1.00    --  113.25  61.00 150.00   78
 18  ω    138.00 164.00   0.50    1.00    --  113.25  45.00-150.00   52
 19  ω     43.00  72.00   0.50    1.00    --  113.25 -77.00  30.00   58
 20  ω    110.00 175.00   0.50    1.00    --  113.25  77.00   0.00  130
 21  ω     78.00 105.00   0.50    1.00    --  113.25 -94.00 -90.00   54
 22  ω    149.00 178.00   0.50    1.00    --  113.25  61.00 150.00   58
 23  ω     54.00  81.00   0.50    1.00    --  113.25 -77.00 -90.00   54
 24  ω     46.00  79.00   0.50    1.00    --  113.25-125.00-120.00   66
 25  ω     83.00 109.00   0.50    1.00    --  113.25-125.00-120.00   52
 26  ω     42.00  67.00   0.50    1.00    --  113.25 -77.00-120.00   50
 27  ω     42.00  72.00   0.50    1.00    --  113.25 -77.00 150.00   60
 28  ω     42.00  72.00   0.50    1.00    --  113.25 -94.00  90.00   60
 29  ω     77.00 105.00   0.50    1.00    --  113.25 -94.00  90.00   56
 30  ω     48.00  82.00   0.50    1.00    --  113.25 -77.00 -30.00   68
 31  ω     44.00  89.00   0.50    1.00    --  113.25 -86.00  12.30   90
 32  ω     70.00 106.00   0.50    1.00    --  113.25 -94.00-120.00   72
 33  ω    152.00 178.00   0.50    1.00    --  113.25  30.00 -60.00   52
 34  ω    106.00 141.00   0.50    1.00    --  113.25  61.00 -60.00   70
 35  ω    103.00 131.00   0.50    1.00    --  113.25  30.00 -60.00   56
 36  ω    106.00 161.00   0.50    1.00    --  113.25  61.00 120.00  110
 37  ω     58.00 111.00   0.50    1.00    --  113.25-125.00 -90.00  106
 38  ω     42.00  67.00   0.50    1.00    --  113.25 -77.00   0.00   50
 39  ω     46.00  72.00   0.50    1.00    --  113.25 -77.00  90.00   52
 40  ω     57.00 106.00   0.50    1.00    --  113.25 -94.00  60.00   98
 41  ω    106.00 178.00   0.50    1.00    --  113.25  61.00-180.00  144
 42  ω     42.00  68.00   0.50    1.00    --  113.25 -94.00 -90.00   52
 43  ω     74.00 105.00   0.50    1.00    --  113.25 -94.00-180.00   62
 44  ω     47.00  77.00   0.50    1.00    --  113.25-125.00-150.00   60
 45  ω     86.00 111.00   0.50    1.00    --  113.25-125.00-150.00   50
 46  ω    120.00 145.00   0.50    1.00    --  113.25  77.00 120.00   50
 47  ω    151.00 177.00   0.50    1.00    --  113.25  77.00 120.00   52
 48  ω     43.00  83.00   0.50    1.00    --  113.25 -77.00 -60.00   80
 49  ω    137.00 169.00   0.50    1.00    --  113.25 125.00 -60.00   64
 50  ω     60.00  85.00   0.50    1.00    --  113.25 -94.00 -30.00   50
 51  ω     69.00 104.00   0.50    1.00    --  113.25 -94.00  30.00   70
 52  ω    132.00 178.00   0.50    1.00    --  113.25  45.00  30.00   92
 53  ω    120.00 166.00   0.50    1.00    --  113.25 125.00-150.00   92
 54  ω     66.00 104.00   0.50    1.00    --  113.25 -94.00 -60.00   76
 55  ω     70.00 103.00   0.50    1.00    --  113.25 -94.00 150.00   66
 56  ω    114.00 156.00   0.50    1.00    --  113.25  77.00  90.00   84
 57  ω    132.00 158.00   0.50    1.00    --  113.25  30.00 150.00   52
 58  ω    115.00 178.00   0.50    1.00    --  113.25  45.00  53.64  126
 59  ω    111.00 162.00   0.50    1.00    --  113.25 125.00 -30.00  102
 60  ω     72.00  98.00   0.50    1.00    --  113.25-125.00 -60.00   52
 61  ω     67.00  93.00   0.50    1.00    --  113.25-125.00 120.00   52
 62  ω    115.00 147.00   0.50    1.00    --  113.25  77.00 150.00   64
 63  ω     80.00 124.00   0.50    1.00    --  113.25  -4.00 161.71   88
 64  ω     42.00  67.00   0.50    1.00    --  113.25 -77.00 120.00   50
 65  ω     45.00 105.00   0.50    1.00    --  113.25-125.00-180.00  120
 66  ω    139.00 165.00   0.50    1.00    --  113.25 125.00 150.00   52
 67  ω    131.00 169.00   0.50    1.00    --  113.25  30.00   0.00   76
 68  ω     78.00 106.00   0.50    1.00    --  113.25 -94.00-150.00   56
 69  ω     60.00 106.00   0.50    1.00    --  113.25 -94.00 120.00   92
 70  ω    106.00 176.00   0.50    1.00    --  113.25  61.00-120.00  140
 71  ω     91.00 124.00   0.50    1.00    --  113.25 -88.00 -91.64   66
 72  ω    101.00 134.00   0.50    1.00    --  113.25  45.00 -60.00   66
 73  ω    105.00 161.00   0.50    1.00    --  113.25  45.00 -30.00  112
 74  ω    125.00 151.00   0.50    1.00    --  113.25  45.00   0.00   52
 75  ω    102.00 127.00   0.50    1.00    --  113.25  45.00 120.00   50
 76  ω    111.00 156.00   0.50    1.00    --  113.25  30.00  30.00   90
 77  ω    153.00 178.00   0.50    1.00    --  113.25 125.00 -90.00   50
 78  ω     92.00 132.00   0.50    1.00    --  113.25 -87.00 146.69   80
 79  ω     44.00 106.00   0.50    1.00    --  113.25 -97.00   5.12  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1114410000
_diffrn_orient_matrix_UB_12      0.0636871000
_diffrn_orient_matrix_UB_13      0.0176406000
_diffrn_orient_matrix_UB_21      0.1035983000
_diffrn_orient_matrix_UB_22      -0.0533307000
_diffrn_orient_matrix_UB_23      -0.0437322000
_diffrn_orient_matrix_UB_31      -0.0342040000
_diffrn_orient_matrix_UB_32      0.0459803000
_diffrn_orient_matrix_UB_33      -0.0752630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                6008
_reflns_number_total             6043
_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       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 2565 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.111
_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)+(0.0552P)²+2.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C1(H1A,H1B), C14(H14A,H14B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C12(H12A,H12B,
 H12C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C5(H5A,H5B,
 H5C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C7(H7A,H7B,H7C), C9(H9A,H9B,
 H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.53731(3) 0.51144(2) 0.68090(2) 0.02461(9) Uani 1 1 d . . . . .
Si2 Si 0.73122(15) 0.32086(9) 0.60776(8) 0.0293(3) Uani 1 1 d . . . . .
Si1 Si 0.61066(16) 0.65133(9) 0.51519(8) 0.0304(3) Uani 1 1 d . . . . .
Si3 Si 0.79981(15) 0.63816(9) 0.79256(8) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.4141(5) 0.4567(3) 0.8069(3) 0.0342(10) Uani 1 1 d . . . . .
N1 N 0.2705(5) 0.5010(3) 0.6644(3) 0.0333(9) Uani 1 1 d . . . . .
C16 C 0.1991(7) 0.5775(4) 0.6857(5) 0.0497(16) Uani 1 1 d . . . . .
H16A H 0.229066 0.595512 0.736848 0.075 Uiso 1 1 calc R U . . .
H16B H 0.101296 0.567363 0.686584 0.075 Uiso 1 1 calc R U . . .
H16C H 0.219565 0.620554 0.647820 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7763(7) 0.5941(5) 0.5170(4) 0.0465(15) Uani 1 1 d . . . . .
H6A H 0.758847 0.534815 0.521596 0.070 Uiso 1 1 calc R U . . .
H6B H 0.830205 0.612653 0.561084 0.070 Uiso 1 1 calc R U . . .
H6C H 0.826046 0.604911 0.469185 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4424(7) 0.5008(4) 0.8791(3) 0.0444(14) Uani 1 1 d . . . . .
H18A H 0.540565 0.506546 0.885661 0.067 Uiso 1 1 calc R U . . .
H18B H 0.404891 0.469745 0.922557 0.067 Uiso 1 1 calc R U . . .
H18C H 0.400722 0.555579 0.877191 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6522(6) 0.6919(4) 0.8402(3) 0.0366(12) Uani 1 1 d . . . . .
H12A H 0.620216 0.658850 0.883746 0.055 Uiso 1 1 calc R U . . .
H12B H 0.578698 0.698672 0.802756 0.055 Uiso 1 1 calc R U . . .
H12C H 0.681199 0.746212 0.858677 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6511(9) 0.7604(4) 0.4849(4) 0.0517(17) Uani 1 1 d . . . . .
H4A H 0.697618 0.759690 0.435000 0.078 Uiso 1 1 calc R U . . .
H4B H 0.709786 0.786162 0.523560 0.078 Uiso 1 1 calc R U . . .
H4C H 0.566913 0.792052 0.480366 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7471(6) 0.5371(4) 0.7549(3) 0.0331(11) Uani 1 1 d . . . . .
H3A H 0.743783 0.499581 0.799803 0.040 Uiso 1 1 calc R U . . .
H3B H 0.822549 0.517553 0.722035 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8627(6) 0.7094(4) 0.7144(3) 0.0354(11) Uani 1 1 d . . . . .
H10A H 0.890698 0.761890 0.737304 0.053 Uiso 1 1 calc R U . . .
H10B H 0.790028 0.719184 0.677064 0.053 Uiso 1 1 calc R U . . .
H10C H 0.940192 0.684027 0.688201 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4803(7) 0.3758(3) 0.8107(3) 0.0379(12) Uani 1 1 d . . . . .
H17A H 0.464150 0.345778 0.762611 0.057 Uiso 1 1 calc R U . . .
H17B H 0.443115 0.344351 0.854035 0.057 Uiso 1 1 calc R U . . .
H17C H 0.577967 0.383301 0.818105 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2263(6) 0.4322(4) 0.7138(4) 0.0358(12) Uani 1 1 d . . . . .
H13B H 0.267482 0.380356 0.695091 0.043 Uiso 1 1 calc R U . . .
H13A H 0.126659 0.426512 0.710372 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5040(7) 0.6060(5) 0.4367(4) 0.0484(16) Uani 1 1 d . . . . .
H5A H 0.483148 0.548439 0.449139 0.073 Uiso 1 1 calc R U . . .
H5B H 0.553555 0.608404 0.387855 0.073 Uiso 1 1 calc R U . . .
H5C H 0.419600 0.637339 0.432166 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5238(6) 0.6411(3) 0.6086(3) 0.0317(10) Uani 1 1 d . . . . .
H1A H 0.426621 0.652828 0.599767 0.038 Uiso 1 1 calc R U . . .
H1B H 0.558661 0.685258 0.642617 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9376(6) 0.6319(4) 0.8669(3) 0.0377(12) Uani 1 1 d . . . . .
H11A H 1.017633 0.605628 0.844318 0.057 Uiso 1 1 calc R U . . .
H11B H 0.905909 0.599249 0.910857 0.057 Uiso 1 1 calc R U . . .
H11C H 0.961018 0.687552 0.884310 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2431(6) 0.4809(5) 0.5830(4) 0.0466(15) Uani 1 1 d . . . . .
H15A H 0.281667 0.523786 0.549871 0.070 Uiso 1 1 calc R U . . .
H15B H 0.145030 0.477858 0.574698 0.070 Uiso 1 1 calc R U . . .
H15C H 0.284303 0.427625 0.570327 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2666(6) 0.4459(4) 0.7978(3) 0.0383(13) Uani 1 1 d . . . . .
H14A H 0.219695 0.495530 0.817652 0.046 Uiso 1 1 calc R U . . .
H14B H 0.236628 0.398154 0.828910 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7137(7) 0.2258(4) 0.5456(4) 0.0391(12) Uani 1 1 d . . . . .
H7A H 0.634280 0.194149 0.562097 0.059 Uiso 1 1 calc R U . . .
H7B H 0.795075 0.191662 0.550742 0.059 Uiso 1 1 calc R U . . .
H7C H 0.702595 0.242247 0.491594 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5831(5) 0.3903(3) 0.6026(3) 0.0295(10) Uani 1 1 d . . . . .
H2A H 0.503118 0.354178 0.609219 0.035 Uiso 1 1 calc R U . . .
H2B H 0.580085 0.409810 0.548557 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8897(6) 0.3755(4) 0.5761(4) 0.0387(12) Uani 1 1 d . . . . .
H9A H 0.878884 0.394504 0.522850 0.058 Uiso 1 1 calc R U . . .
H9B H 0.966690 0.337538 0.579164 0.058 Uiso 1 1 calc R U . . .
H9C H 0.906056 0.422944 0.609784 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7620(7) 0.2843(4) 0.7093(4) 0.0426(14) Uani 1 1 d . . . . .
H8A H 0.776275 0.331916 0.743012 0.064 Uiso 1 1 calc R U . . .
H8B H 0.842489 0.248937 0.710368 0.064 Uiso 1 1 calc R U . . .
H8C H 0.683282 0.252912 0.727250 0.064 Uiso 1 1 calc R U . . .


_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
Sm1 N2 2.655(5) . ?
Sm1 N1 2.655(5) . ?
Sm1 C3 2.472(6) . ?
Sm1 C1 2.453(5) . ?
Sm1 C2 2.432(5) . ?
Si2 C7 1.891(6) . ?
Si2 C2 1.848(6) . ?
Si2 C9 1.880(6) . ?
Si2 C8 1.884(6) . ?
Si1 C6 1.881(7) . ?
Si1 C4 1.889(7) . ?
Si1 C5 1.872(7) . ?
Si1 C1 1.842(6) . ?
Si3 C12 1.889(6) . ?
Si3 C3 1.840(6) . ?
Si3 C10 1.887(6) . ?
Si3 C11 1.877(6) . ?
N2 C18 1.470(7) . ?
N2 C17 1.467(7) . ?
N2 C14 1.476(8) . ?
N1 C16 1.475(8) . ?
N1 C13 1.473(7) . ?
N1 C15 1.475(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 C14 1.527(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 N2 67.23(15) . . ?
C3 Sm1 N2 90.72(17) . . ?
C3 Sm1 N1 153.90(17) . . ?
C1 Sm1 N2 133.10(17) . . ?
C1 Sm1 N1 86.89(17) . . ?
C1 Sm1 C3 99.59(19) . . ?
C2 Sm1 N2 105.95(16) . . ?
C2 Sm1 N1 94.15(16) . . ?
C2 Sm1 C3 105.70(18) . . ?
C2 Sm1 C1 114.68(18) . . ?
C2 Si2 C7 113.4(3) . . ?
C2 Si2 C9 110.9(3) . . ?
C2 Si2 C8 111.4(3) . . ?
C9 Si2 C7 107.1(3) . . ?
C9 Si2 C8 106.7(3) . . ?
C8 Si2 C7 107.0(3) . . ?
C6 Si1 C4 106.5(4) . . ?
C5 Si1 C6 107.9(3) . . ?
C5 Si1 C4 106.5(4) . . ?
C1 Si1 C6 110.2(3) . . ?
C1 Si1 C4 115.3(3) . . ?
C1 Si1 C5 110.1(3) . . ?
C3 Si3 C12 110.4(3) . . ?
C3 Si3 C10 112.5(3) . . ?
C3 Si3 C11 113.6(3) . . ?
C10 Si3 C12 106.6(3) . . ?
C11 Si3 C12 106.5(3) . . ?
C11 Si3 C10 106.8(3) . . ?
C18 N2 Sm1 116.8(4) . . ?
C18 N2 C14 109.6(5) . . ?
C17 N2 Sm1 97.6(3) . . ?
C17 N2 C18 108.2(5) . . ?
C17 N2 C14 109.8(5) . . ?
C14 N2 Sm1 113.8(3) . . ?
C16 N1 Sm1 113.2(4) . . ?
C13 N1 Sm1 106.3(3) . . ?
C13 N1 C16 110.5(5) . . ?
C13 N1 C15 109.6(5) . . ?
C15 N1 Sm1 107.4(3) . . ?
C15 N1 C16 109.8(6) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Sm1 C3 H3A 106.1 . . ?
Sm1 C3 H3B 106.1 . . ?
Si3 C3 Sm1 124.9(3) . . ?
Si3 C3 H3A 106.1 . . ?
Si3 C3 H3B 106.1 . . ?
H3A C3 H3B 106.3 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C13 H13B 109.3 . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 C14 111.6(5) . . ?
H13B C13 H13A 108.0 . . ?
C14 C13 H13B 109.3 . . ?
C14 C13 H13A 109.3 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Sm1 C1 H1A 107.3 . . ?
Sm1 C1 H1B 107.3 . . ?
Si1 C1 Sm1 120.1(3) . . ?
Si1 C1 H1A 107.3 . . ?
Si1 C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C14 C13 112.1(5) . . ?
N2 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Sm1 C2 H2A 105.4 . . ?
Sm1 C2 H2B 105.4 . . ?
Si2 C2 Sm1 127.8(3) . . ?
Si2 C2 H2A 105.4 . . ?
Si2 C2 H2B 105.4 . . ?
H2A C2 H2B 106.0 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Sm1 N2 C14 C13 24.8(6) . . . . ?
Sm1 N1 C13 C14 57.9(5) . . . . ?
N1 C13 C14 N2 -57.9(7) . . . . ?
C16 N1 C13 C14 -65.2(7) . . . . ?
C6 Si1 C1 Sm1 -36.4(4) . . . . ?
C18 N2 C14 C13 157.7(5) . . . . ?
C12 Si3 C3 Sm1 45.3(4) . . . . ?
C4 Si1 C1 Sm1 -157.0(3) . . . . ?
C10 Si3 C3 Sm1 -73.7(4) . . . . ?
C17 N2 C14 C13 -83.5(6) . . . . ?
C5 Si1 C1 Sm1 82.4(4) . . . . ?
C11 Si3 C3 Sm1 164.8(3) . . . . ?
C15 N1 C13 C14 173.8(5) . . . . ?
C7 Si2 C2 Sm1 171.9(3) . . . . ?
C9 Si2 C2 Sm1 -67.6(4) . . . . ?
C8 Si2 C2 Sm1 51.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.648
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# 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_pla24060_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2351149'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H49 P2 Sc Si3'
_chemical_formula_sum            'C18 H49 P2 Sc Si3'
_chemical_formula_weight         456.74
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sc Si3 C15 H15 P2'
_chemical_oxdiff_usercomment     'Sc dmpe'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   16.9327(2)
_cell_length_b                   9.51690(10)
_cell_length_c                   18.2023(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2933.24(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34700
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.8290
_cell_measurement_theta_min      4.8540
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    4.339
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0590
-6 2 -9 0.0934
0 6 3 0.0714
-6 2 -9 0.0925
-8 -3 -7 0.0998
0 -5 8 0.1084
2 5 -5 0.0707
7 4 4 0.0883
7 1 9 0.0937
-6 -5 0 0.1247
8 -2 -6 0.0874
-9 2 5 0.1203
0 0 -12 0.0654
-5 5 5 0.0760
0 -4 -9 0.0495
4 -5 -6 0.0592
-7 5 -2 0.0808
0 -5 -5 0.0422
-2 6 3 0.0646
10 2 -2 0.0869
-5 -3 9 0.1428

_exptl_crystal_preparation       
'crystallization from concentrated cold hexane solution.'
_exptl_crystal_recrystallization_method 
'crystallization from concentrated cold hexane solution.'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.129
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -2.0016 -0.9962 0.0728 0.3260 0.0210
-5.7605 2.1612 -9.1776 -0.0472 -0.1994 0.9788
-0.1781 5.9725 3.0196 -0.2331 -0.9707 -0.0576
-5.7876 1.8716 -9.3883 -0.0357 -0.1514 0.9878
-7.6695 -2.5436 -6.9258 -0.2319 0.5612 0.7946
0.0477 -4.6790 7.7166 -0.2865 0.6906 -0.6640
2.4580 5.3670 -5.2201 0.3535 -0.8528 0.3843
7.4169 4.0001 4.1802 0.3187 -0.7704 -0.5522
7.1668 0.9744 8.7642 0.1307 -0.3170 -0.9394
-5.7677 -5.2560 0.2557 -0.3794 0.9163 0.1282
8.4063 -2.2380 -6.2906 0.9587 0.2840 -0.0127
-8.8388 2.3044 5.4628 -0.9546 -0.2827 0.0936
-0.4889 -0.3839 -11.7841 0.5082 0.1512 0.8479
-5.1268 4.7740 5.0872 -0.6884 -0.7254 0.0035
0.4214 -3.8015 -9.3060 0.5103 0.6657 0.5445
3.6277 -5.0152 -5.6940 0.6053 0.7890 0.1053
-6.8643 4.6997 -2.0897 -0.4907 -0.6387 0.5928
-0.0516 -5.4687 -5.4997 0.3225 0.9112 0.2565
-1.5168 5.9134 3.0107 -0.3338 -0.9426 0.0057
9.9904 2.3575 -1.9548 0.8182 -0.5011 -0.2818
-5.0964 -2.8657 8.9175 -0.7578 0.4648 -0.4579

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62263
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.445
_diffrn_reflns_theta_min         4.859
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  16.00   0.50    0.42    --  -47.81  77.00  60.00  172
  2  ω    -85.00 -16.00   0.50    0.42    --  -47.81 125.00 120.00  138
  3  ω    -63.00  12.00   0.50    0.42    --  -47.81  57.00-150.00  150
  4  ω     -4.00  26.00   0.50    0.42    --  -47.81  19.00-180.00   60
  5  ω    -30.00   6.00   0.50    0.42    --  -47.81  57.00-150.00   72
  6  ω    -11.00  22.00   0.50    0.42    --  -47.81  19.00 -60.00   66
  7  ω    -15.00  25.00   0.50    0.42    --  -47.81  19.00 -30.00   80
  8  ω    -26.00  -1.00   0.50    0.42    --   47.81 -19.00-180.00   50
  9  ω    -23.00  60.00   0.50    0.42    --   47.81 -57.00 -90.00  166
 10  ω     66.00  92.00   0.50    0.42    --   47.81-125.00 150.00   52
 11  ω    -25.00   7.00   0.50    0.42    --   47.81 -19.00   0.00   64
 12  ω    -26.00   7.00   0.50    0.42    --   47.81 -19.00 -30.00   66
 13  ω    -26.00   8.00   0.50    0.42    --   47.81 -19.00  30.00   68
 14  ω   -132.00 -97.00   0.50    1.66    --  -91.75 -48.00  31.03   70
 15  ω     42.00  67.00   0.50    1.66    --  113.25 -61.00  30.00   50
 16  ω     66.00 107.00   0.50    1.66    --  113.25-125.00-180.00   82
 17  ω     43.00  70.00   0.50    1.66    --  113.25 -61.00  90.00   54
 18  ω     43.00  68.00   0.50    1.66    --  113.25 -94.00 150.00   50
 19  ω    102.00 141.00   0.50    1.66    --  113.25  30.00 -90.00   78
 20  ω     44.00  70.00   0.50    1.66    --  113.25 -61.00 150.00   52
 21  ω     55.00  81.00   0.50    1.66    --  113.25 -85.00 154.30   52
 22  ω    107.00 145.00   0.50    1.66    --  113.25  61.00-120.00   76
 23  ω     44.00  69.00   0.50    1.66    --  113.25 -61.00 -90.00   50
 24  ω    103.00 145.00   0.50    1.66    --  113.25  45.00-150.00   84
 25  ω    138.00 163.00   0.50    1.66    --  113.25  61.00  30.00   50
 26  ω     73.00 104.00   0.50    1.66    --  113.25 -94.00 150.00   62
 27  ω     45.00  81.00   0.50    1.66    --  113.25-125.00  60.00   72
 28  ω    142.00 178.00   0.50    1.66    --  113.25  45.00  60.00   72
 29  ω     42.00 106.00   0.50    1.66    --  113.25 -94.00-120.00  128
 30  ω     46.00 106.00   0.50    1.66    --  113.25 -94.00  90.00  120
 31  ω     57.00 104.00   0.50    1.66    --  113.25 -94.00 -90.00   94
 32  ω     46.00 106.00   0.50    1.66    --  113.25 -94.00  60.00  120
 33  ω     44.00  71.00   0.50    1.66    --  113.25 -61.00   0.00   54
 34  ω    136.00 170.00   0.50    1.66    --  113.25  61.00 -30.00   68
 35  ω    101.00 136.00   0.50    1.66    --  113.25  45.00  30.00   70
 36  ω     96.00 134.00   0.50    1.66    --  113.25 -77.00-180.00   76
 37  ω     53.00  78.00   0.50    1.66    --  113.25 -77.00-180.00   50
 38  ω    145.00 171.00   0.50    1.66    --  113.25  77.00  60.00   52
 39  ω    108.00 155.00   0.50    1.66    --  113.25  30.00 120.00   94
 40  ω    101.00 160.00   0.50    1.66    --  113.25  45.00 120.00  118
 41  ω    116.00 175.00   0.50    1.66    --  113.25 125.00 120.00  118
 42  ω    102.00 135.00   0.50    1.66    --  113.25  45.00  60.00   66
 43  ω     97.00 136.00   0.50    1.66    --  113.25 -77.00 120.00   78
 44  ω    110.00 170.00   0.50    1.66    --  113.25  77.00 -60.00  120
 45  ω     81.00 111.00   0.50    1.66    --  113.25-125.00  30.00   60
 46  ω     56.00 104.00   0.50    1.66    --  113.25 -94.00 120.00   96
 47  ω     44.00  76.00   0.50    1.66    --  113.25-125.00  30.00   64
 48  ω     43.00  78.00   0.50    1.66    --  113.25 -77.00 150.00   70
 49  ω     44.00 106.00   0.50    1.66    --  113.25 -94.00 -30.00  124
 50  ω     77.00 106.00   0.50    1.66    --  113.25 -94.00  30.00   58
 51  ω    113.00 139.00   0.50    1.66    --  113.25  77.00  60.00   52
 52  ω    129.00 170.00   0.50    1.66    --  113.25  61.00  90.00   82
 53  ω     74.00 105.00   0.50    1.66    --  113.25 -94.00-180.00   62
 54  ω    113.00 139.00   0.50    1.66    --  113.25  60.00-109.74   52
 55  ω    149.00 175.00   0.50    1.66    --  113.25  60.00-109.74   52
 56  ω     71.00 104.00   0.50    1.66    --  113.25 -94.00   0.00   66
 57  ω     44.00  71.00   0.50    1.66    --  113.25 -61.00-120.00   54
 58  ω    135.00 177.00   0.50    1.66    --  113.25  61.00-180.00   84
 59  ω     84.00 110.00   0.50    1.66    --  113.25-125.00  90.00   52
 60  ω     64.00 109.00   0.50    1.66    --  113.25-125.00 120.00   90
 61  ω     53.00  79.00   0.50    1.66    --  113.25 -77.00   0.00   52
 62  ω    110.00 135.00   0.50    1.66    --  113.25 -77.00   0.00   50
 63  ω    102.00 157.00   0.50    1.66    --  113.25  30.00-150.00  110
 64  ω    101.00 127.00   0.50    1.66    --  113.25  15.00  90.00   52
 65  ω     86.00 111.00   0.50    1.66    --  113.25-125.00   0.00   50
 66  ω     67.00  93.00   0.50    1.66    --  113.25 -94.00 -60.00   52
 67  ω     44.00  69.00   0.50    1.66    --  113.25-125.00 -90.00   50
 68  ω    102.00 133.00   0.50    1.66    --  113.25  15.00  60.00   62
 69  ω    111.00 139.00   0.50    1.66    --  113.25  30.00 -60.00   56
 70  ω    109.00 136.00   0.50    1.66    --  113.25  30.00  90.00   54
 71  ω    134.00 160.00   0.50    1.66    --  113.25 125.00  60.00   52
 72  ω     61.00 105.00   0.50    1.66    --  113.25-125.00-120.00   88
 73  ω     82.00 108.00   0.50    1.66    --  113.25-125.00 -60.00   52
 74  ω     66.00 107.00   0.50    1.66    --  113.25-125.00 -30.00   82
 75  ω    120.00 178.00   0.50    1.66    --  113.25  61.00 120.00  116
 76  ω    136.00 162.00   0.50    1.66    --  113.25  61.00 150.00   52
 77  ω    124.00 150.00   0.50    1.66    --  113.25  30.00-180.00   52
 78  ω    110.00 156.00   0.50    1.66    --  113.25  30.00 -30.00   92
 79  ω    118.00 170.00   0.50    1.66    --  113.25  15.00-180.00  104
 80  ω    128.00 154.00   0.50    1.66    --  113.25 125.00-150.00   52
 81  ω    117.00 143.00   0.50    1.66    --  113.25 125.00-120.00   52
 82  ω    136.00 161.00   0.50    1.66    --  113.25 125.00  90.00   50
 83  ω    103.00 140.00   0.50    1.66    --  113.25 -85.00 154.30   74
 84  ω     60.00  86.00   0.50    1.66    --  113.25 -77.00-150.00   52
 85  ω    111.00 136.00   0.50    1.66    --  113.25 -77.00-150.00   50
 86  ω    108.00 133.00   0.50    1.66    --  113.25 -77.00 -90.00   50
 87  ω     87.00 113.00   0.50    1.66    --  113.25 -88.00 -44.45   52
 88  ω     53.00  78.00   0.50    1.66    --  113.25 -88.00 -44.45   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0761335000
_diffrn_orient_matrix_UB_12      -0.0135845000
_diffrn_orient_matrix_UB_13      -0.0458376000
_diffrn_orient_matrix_UB_21      -0.0139335000
_diffrn_orient_matrix_UB_22      -0.1593840000
_diffrn_orient_matrix_UB_23      -0.0070576000
_diffrn_orient_matrix_UB_31      -0.0478886000
_diffrn_orient_matrix_UB_32      0.0247116000
_diffrn_orient_matrix_UB_33      -0.0707707000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                5815
_reflns_number_total             5912
_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       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 2361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+4.6572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Si1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C3(H3A,H3B), C2(H2A,H2B), C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C5(H5A,H5B,H5C), C12(H12B,H12A,H12C), C13(H13A,H13B,H13C), C7(H7A,H7B,H7C),
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C18(H18A,H18B,H18C)
;
_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
Sc1 Sc 0.73502(6) 0.60144(9) 0.50067(6) 0.0410(2) Uani 1 1 d . . . . .
H1B H 0.860(5) 0.678(9) 0.552(5) 0.08(3) Uiso 1 1 d . . . . .
P2 P 0.84404(12) 0.6726(2) 0.38562(13) 0.0722(6) Uani 1 1 d . . . . .
P1 P 0.74183(10) 0.89267(15) 0.48240(11) 0.0560(5) Uani 1 1 d . . . . .
Si3 Si 0.57866(12) 0.55662(18) 0.62916(12) 0.0572(5) Uani 1 1 d . . . . .
Si1 Si 0.88854(11) 0.45507(18) 0.61844(14) 0.0604(5) Uani 1 1 d . U . . .
Si2 Si 0.63973(16) 0.40115(19) 0.36961(11) 0.0677(6) Uani 1 1 d . . . . .
C9 C 0.5431(5) 0.3355(9) 0.4039(6) 0.088(3) Uani 1 1 d . . . . .
H9A H 0.548620 0.237522 0.419526 0.132 Uiso 1 1 calc R U . . .
H9B H 0.503770 0.341568 0.364483 0.132 Uiso 1 1 calc R U . . .
H9C H 0.525966 0.392968 0.445608 0.132 Uiso 1 1 calc R U . . .
C17 C 0.9464(5) 0.6504(14) 0.4153(8) 0.122(5) Uani 1 1 d . . . . .
H17A H 0.955541 0.705438 0.460044 0.183 Uiso 1 1 calc R U . . .
H17B H 0.982035 0.683050 0.376465 0.183 Uiso 1 1 calc R U . . .
H17C H 0.956588 0.550894 0.425405 0.183 Uiso 1 1 calc R U . . .
C6 C 0.9081(6) 0.3243(10) 0.5416(7) 0.105(4) Uani 1 1 d . . . . .
H6A H 0.938572 0.244837 0.560903 0.158 Uiso 1 1 calc R U . . .
H6B H 0.938194 0.370368 0.502405 0.158 Uiso 1 1 calc R U . . .
H6C H 0.857792 0.290250 0.521925 0.158 Uiso 1 1 calc R U . . .
C10 C 0.4676(5) 0.5552(9) 0.6329(7) 0.089(3) Uani 1 1 d . . . . .
H10A H 0.447833 0.651997 0.631895 0.133 Uiso 1 1 calc R U . . .
H10B H 0.450217 0.509235 0.678301 0.133 Uiso 1 1 calc R U . . .
H10C H 0.446811 0.503670 0.590487 0.133 Uiso 1 1 calc R U . . .
C5 C 0.8389(11) 0.3550(18) 0.6890(9) 0.203(11) Uani 1 1 d . . . . .
H5A H 0.835187 0.411429 0.733937 0.305 Uiso 1 1 calc R U . . .
H5B H 0.868814 0.269008 0.699202 0.305 Uiso 1 1 calc R U . . .
H5C H 0.785663 0.330148 0.672281 0.305 Uiso 1 1 calc R U . . .
C12 C 0.6107(6) 0.3664(7) 0.6308(6) 0.082(3) Uani 1 1 d . . . . .
H12B H 0.583737 0.317543 0.671046 0.123 Uiso 1 1 calc R U . . .
H12A H 0.667909 0.361326 0.638263 0.123 Uiso 1 1 calc R U . . .
H12C H 0.596931 0.321785 0.584016 0.123 Uiso 1 1 calc R U . . .
C16 C 0.8404(6) 0.8611(8) 0.3625(6) 0.080(3) Uani 1 1 d . . . . .
H16A H 0.889960 0.888496 0.337475 0.096 Uiso 1 1 calc R U . . .
H16B H 0.796008 0.878685 0.328371 0.096 Uiso 1 1 calc R U . . .
C3 C 0.6147(4) 0.6440(6) 0.5462(4) 0.0475(13) Uani 1 1 d . . . . .
H3A H 0.611516 0.746378 0.555431 0.057 Uiso 1 1 calc R U . . .
H3B H 0.576377 0.622916 0.506654 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7444(5) 0.9942(8) 0.5660(5) 0.075(2) Uani 1 1 d . . . . .
H13A H 0.746710 1.094427 0.553975 0.112 Uiso 1 1 calc R U . . .
H13B H 0.791084 0.968063 0.594729 0.112 Uiso 1 1 calc R U . . .
H13C H 0.696656 0.975129 0.594855 0.112 Uiso 1 1 calc R U . . .
C2 C 0.7146(4) 0.3973(6) 0.4425(4) 0.0488(14) Uani 1 1 d . . . . .
H2A H 0.765263 0.366120 0.420735 0.059 Uiso 1 1 calc R U . . .
H2B H 0.698782 0.326091 0.479284 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6200(7) 0.5858(9) 0.3357(5) 0.091(3) Uani 1 1 d . . . . .
H7A H 0.612557 0.648532 0.377868 0.137 Uiso 1 1 calc R U . . .
H7B H 0.572290 0.586235 0.305302 0.137 Uiso 1 1 calc R U . . .
H7C H 0.665053 0.618351 0.306482 0.137 Uiso 1 1 calc R U . . .
C1 C 0.8263(4) 0.6012(7) 0.5864(5) 0.0526(16) Uani 1 1 d . . . . .
H1A H 0.815(7) 0.630(13) 0.627(9) 0.15(5) Uiso 1 1 d . . . . .
C4 C 0.9905(7) 0.5105(11) 0.6442(10) 0.160(8) Uani 1 1 d . . . . .
H4A H 0.990336 0.547829 0.694335 0.240 Uiso 1 1 calc R U . . .
H4B H 1.008759 0.583423 0.610134 0.240 Uiso 1 1 calc R U . . .
H4C H 1.026062 0.429386 0.641511 0.240 Uiso 1 1 calc R U . . .
C11 C 0.6183(6) 0.6462(10) 0.7124(5) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.675621 0.633261 0.714710 0.122 Uiso 1 1 calc R U . . .
H11B H 0.593896 0.605661 0.756445 0.122 Uiso 1 1 calc R U . . .
H11C H 0.606064 0.746744 0.709962 0.122 Uiso 1 1 calc R U . . .
C8 C 0.6690(10) 0.2971(12) 0.2855(6) 0.137(6) Uani 1 1 d . . . . .
H8A H 0.719066 0.333150 0.266270 0.206 Uiso 1 1 calc R U . . .
H8B H 0.627875 0.306331 0.247914 0.206 Uiso 1 1 calc R U . . .
H8C H 0.675091 0.197914 0.298781 0.206 Uiso 1 1 calc R U . . .
C15 C 0.8298(5) 0.9496(8) 0.4308(6) 0.079(3) Uani 1 1 d . . . . .
H15A H 0.824093 1.049545 0.416757 0.095 Uiso 1 1 calc R U . . .
H15B H 0.877200 0.940813 0.462379 0.095 Uiso 1 1 calc R U . . .
C14 C 0.6599(5) 0.9721(7) 0.4317(6) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.610315 0.954163 0.457732 0.116 Uiso 1 1 calc R U . . .
H14B H 0.657208 0.931114 0.382355 0.116 Uiso 1 1 calc R U . . .
H14C H 0.668432 1.073730 0.427751 0.116 Uiso 1 1 calc R U . . .
C18 C 0.8450(8) 0.5866(10) 0.2951(6) 0.114(4) Uani 1 1 d . . . . .
H18A H 0.844445 0.484390 0.301618 0.171 Uiso 1 1 calc R U . . .
H18B H 0.892819 0.614113 0.268383 0.171 Uiso 1 1 calc R U . . .
H18C H 0.798321 0.615509 0.267136 0.171 Uiso 1 1 calc R U . . .


_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 H1B 2.42(9) . ?
Sc1 P2 2.873(2) . ?
Sc1 P1 2.7939(16) . ?
Sc1 C3 2.237(6) . ?
Sc1 C2 2.240(6) . ?
Sc1 C1 2.196(8) . ?
P2 C17 1.828(10) . ?
P2 C16 1.844(8) . ?
P2 C18 1.839(12) . ?
P1 C13 1.803(9) . ?
P1 C15 1.843(8) . ?
P1 C14 1.830(8) . ?
Si3 C10 1.882(8) . ?
Si3 C12 1.890(7) . ?
Si3 C3 1.828(6) . ?
Si3 C11 1.864(10) . ?
Si1 C6 1.901(11) . ?
Si1 C5 1.807(12) . ?
Si1 C1 1.840(7) . ?
Si1 C4 1.865(10) . ?
Si2 C9 1.859(10) . ?
Si2 C2 1.835(7) . ?
Si2 C7 1.892(8) . ?
Si2 C8 1.889(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.511(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 H1B 1.11(9) . ?
C1 H1A 0.82(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
P2 Sc1 H1B 69(2) . . ?
P1 Sc1 H1B 73(2) . . ?
P1 Sc1 P2 69.69(6) . . ?
C3 Sc1 H1B 127(2) . . ?
C3 Sc1 P2 144.39(17) . . ?
C3 Sc1 P1 84.38(16) . . ?
C3 Sc1 C2 101.1(2) . . ?
C2 Sc1 H1B 125(2) . . ?
C2 Sc1 P2 87.64(17) . . ?
C2 Sc1 P1 144.16(18) . . ?
C1 Sc1 H1B 27(2) . . ?
C1 Sc1 P2 93.8(2) . . ?
C1 Sc1 P1 93.23(18) . . ?
C1 Sc1 C3 112.2(3) . . ?
C1 Sc1 C2 116.3(2) . . ?
C17 P2 Sc1 111.5(4) . . ?
C17 P2 C16 102.2(5) . . ?
C17 P2 C18 101.8(6) . . ?
C16 P2 Sc1 112.0(3) . . ?
C18 P2 Sc1 123.6(3) . . ?
C18 P2 C16 103.2(5) . . ?
C13 P1 Sc1 115.6(3) . . ?
C13 P1 C15 104.7(4) . . ?
C13 P1 C14 102.9(4) . . ?
C15 P1 Sc1 112.7(3) . . ?
C14 P1 Sc1 116.0(2) . . ?
C14 P1 C15 103.5(4) . . ?
C10 Si3 C12 106.2(4) . . ?
C3 Si3 C10 111.5(4) . . ?
C3 Si3 C12 110.7(4) . . ?
C3 Si3 C11 110.1(4) . . ?
C11 Si3 C10 109.5(5) . . ?
C11 Si3 C12 108.8(4) . . ?
C5 Si1 C6 105.0(8) . . ?
C5 Si1 C1 111.0(5) . . ?
C5 Si1 C4 113.7(9) . . ?
C1 Si1 C6 111.2(4) . . ?
C1 Si1 C4 113.3(4) . . ?
C4 Si1 C6 102.0(6) . . ?
C9 Si2 C7 105.4(4) . . ?
C9 Si2 C8 109.0(6) . . ?
C2 Si2 C9 111.0(4) . . ?
C2 Si2 C7 112.1(4) . . ?
C2 Si2 C8 113.2(5) . . ?
C8 Si2 C7 105.6(4) . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
P2 C16 H16A 109.4 . . ?
P2 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 P2 111.0(6) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
Sc1 C3 H3A 106.9 . . ?
Sc1 C3 H3B 106.9 . . ?
Si3 C3 Sc1 121.8(3) . . ?
Si3 C3 H3A 106.9 . . ?
Si3 C3 H3B 106.9 . . ?
H3A C3 H3B 106.7 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Sc1 C2 H2A 108.4 . . ?
Sc1 C2 H2B 108.4 . . ?
Si2 C2 Sc1 115.5(3) . . ?
Si2 C2 H2A 108.4 . . ?
Si2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Sc1 C1 H1B 87(5) . . ?
Sc1 C1 H1A 119(9) . . ?
H1B C1 H1A 114(10) . . ?
Si1 C1 Sc1 129.0(4) . . ?
Si1 C1 H1B 113(4) . . ?
Si1 C1 H1A 96(9) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
C16 C15 P1 110.5(6) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Sc1 P2 C16 C15 38.4(7) . . . . ?
Sc1 P1 C15 C16 47.4(7) . . . . ?
P2 C16 C15 P1 -55.0(8) . . . . ?
C9 Si2 C2 Sc1 -97.8(4) . . . . ?
C17 P2 C16 C15 -81.0(8) . . . . ?
C6 Si1 C1 Sc1 30.2(7) . . . . ?
C10 Si3 C3 Sc1 -157.3(4) . . . . ?
C5 Si1 C1 Sc1 -86.3(10) . . . . ?
C12 Si3 C3 Sc1 -39.3(5) . . . . ?
C13 P1 C15 C16 173.8(6) . . . . ?
C7 Si2 C2 Sc1 19.9(5) . . . . ?
C4 Si1 C1 Sc1 144.4(8) . . . . ?
C11 Si3 C3 Sc1 81.0(5) . . . . ?
C8 Si2 C2 Sc1 139.2(5) . . . . ?
C14 P1 C15 C16 -78.8(7) . . . . ?
C18 P2 C16 C15 173.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.664

####################################################################### 
# 
# 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_pla23043_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2351147'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H47 O3 Si3 Y'
_chemical_formula_sum            'C18 H47 O3 Si3 Y'
_chemical_formula_weight         484.73
_exptl_crystal_recrystallization_method hexane
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      99.99(11)
_chemical_oxdiff_formula         'Y Si3 O3 C18 H47'
_chemical_oxdiff_usercomment     'Diglyme solvate'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1358(2)
_cell_length_b                   18.3119(3)
_cell_length_c                   13.4974(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.304(2)
_cell_angle_gamma                90
_cell_volume                     2750.13(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32523
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      32.3080
_cell_measurement_theta_min      2.1660
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0544
0 0 -1 0.0544
1 1 2 0.1080
-2 1 1 0.1839
-2 0 -1 0.1730
2 -1 -2 0.1779
-1 -1 -2 0.0785
0 -1 0 0.0574
2 2 -1 0.1503
0 2 -1 0.0447
0 2 1 0.0462
1 2 1 0.0906

_exptl_crystal_preparation       'crystallization in freezer.'
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.109
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0018 0.0025 1.0011 -0.0518 0.0079 0.0053
0.0018 -0.0025 -1.0011 0.0518 -0.0079 -0.0053
0.9999 1.0037 2.0037 -0.1190 -0.0296 -0.0468
-2.0041 1.0032 0.9995 -0.0371 -0.0152 0.1358
-2.0020 -0.0012 -1.0032 0.0718 0.0070 0.1200
2.0058 -1.0057 -2.0006 0.0889 0.0072 -0.1410
-0.9999 -1.0037 -2.0037 0.1190 0.0296 0.0468
-0.0015 -0.9994 -0.0004 0.0054 0.0380 -0.0053
2.0085 1.9951 -0.9983 0.0210 -0.0988 -0.1199
0.0047 1.9964 -1.0004 0.0410 -0.0839 0.0053
0.0012 2.0013 1.0019 -0.0625 -0.0680 0.0159
1.0031 2.0007 1.0030 -0.0726 -0.0755 -0.0468

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.371
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  24.00   0.50   32.62    --    8.78 -57.00 120.00  124
  2  ω     -4.00  84.00   0.50   32.62    --    8.78  19.00-180.00  176
  3  ω    -67.00 -13.00   0.50   32.62    --    8.78 -19.00-180.00  108
  4  ω    -67.00 -13.00   0.50   32.62    --    8.78 -19.00  30.00  108
  5  ω    -14.00  16.00   0.50   32.62    --    8.78  77.00   0.00   60
  6  ω    -67.00 -13.00   0.50   32.62    --    8.78 -19.00-120.00  108
  7  ω     -6.00  38.00   0.50   32.62    --    8.78  57.00-120.00   88
  8  ω    -38.00   6.00   0.50   32.62    --   -9.17 -57.00 -90.00   88
  9  ω    -32.00  16.00   0.50   32.62    --   -9.17  77.00-150.00   96
 10  ω    -16.00  14.00   0.50   32.62    --   -9.17 -77.00-150.00   60
 11  ω    -38.00   6.00   0.50   32.62    --   -9.17 -57.00  30.00   88
 12  ω    -38.00   6.00   0.50   32.62    --   -9.17  90.00 -89.96   88
 13  ω    -38.00   6.00   0.50   32.62    --   -9.17 -57.00 -30.00   88
 14  ω     -4.00  82.00   0.50   32.62    --    8.78  37.00 -90.00  172
 15  ω    -16.00  32.00   0.50   32.62    --    8.78 -77.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099556000
_diffrn_orient_matrix_UB_12      -0.0053464000
_diffrn_orient_matrix_UB_13      -0.0517318000
_diffrn_orient_matrix_UB_21      -0.0074684000
_diffrn_orient_matrix_UB_22      -0.0379954000
_diffrn_orient_matrix_UB_23      0.0079958000
_diffrn_orient_matrix_UB_31      -0.0624955000
_diffrn_orient_matrix_UB_32      0.0053906000
_diffrn_orient_matrix_UB_33      0.0051283000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7768
_reflns_number_total             8757
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         8757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.099
_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)+(0.0199P)²+0.9981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0547
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B), C17(H17A,H17B),
 C16(H16A,H16B), C14(H14A,H14B)
1.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.32065(2) 0.30943(2) 0.45495(2) 0.01249(3) Uani 1 1 d . . . . .
Si1 Si 0.20064(3) 0.40587(2) 0.68003(2) 0.01661(7) Uani 1 1 d . . . . .
Si3 Si 0.26838(3) 0.10727(2) 0.50019(3) 0.01843(7) Uani 1 1 d . . . . .
Si2 Si 0.65960(3) 0.29917(2) 0.52199(3) 0.01710(7) Uani 1 1 d . . . . .
O3 O 0.41685(8) 0.33788(5) 0.29617(6) 0.01800(17) Uani 1 1 d . . . . .
O2 O 0.27692(8) 0.43180(5) 0.38435(7) 0.02126(18) Uani 1 1 d . . . . .
O1 O 0.13128(8) 0.31779(5) 0.34904(7) 0.02186(19) Uani 1 1 d . . . . .
C3 C 0.32215(11) 0.18053(6) 0.42041(9) 0.0170(2) Uani 1 1 d . . . . .
H3A H 0.277210 0.174652 0.356122 0.020 Uiso 1 1 calc R U . . .
H3B H 0.406803 0.168281 0.407944 0.020 Uiso 1 1 calc R U . . .
C18 C 0.45388(12) 0.28562(7) 0.22393(9) 0.0207(2) Uani 1 1 d . . . . .
H18A H 0.448023 0.236237 0.251278 0.031 Uiso 1 1 calc R U . . .
H18B H 0.537209 0.295428 0.207294 0.031 Uiso 1 1 calc R U . . .
H18C H 0.401645 0.289604 0.163985 0.031 Uiso 1 1 calc R U . . .
C15 C 0.16794(14) 0.44247(8) 0.32402(11) 0.0300(3) Uani 1 1 d . . . . .
H15A H 0.184178 0.435175 0.253127 0.036 Uiso 1 1 calc R U . . .
H15B H 0.137341 0.492730 0.332662 0.036 Uiso 1 1 calc R U . . .
C5 C 0.07447(12) 0.41099(8) 0.76816(10) 0.0247(3) Uani 1 1 d . . . . .
H5A H -0.002530 0.405492 0.731158 0.037 Uiso 1 1 calc R U . . .
H5B H 0.076685 0.458370 0.801953 0.037 Uiso 1 1 calc R U . . .
H5C H 0.083466 0.371791 0.817327 0.037 Uiso 1 1 calc R U . . .
C8 C 0.78403(12) 0.35177(7) 0.58887(10) 0.0227(3) Uani 1 1 d . . . . .
H8A H 0.783587 0.402387 0.565279 0.034 Uiso 1 1 calc R U . . .
H8B H 0.861564 0.329182 0.575730 0.034 Uiso 1 1 calc R U . . .
H8C H 0.771538 0.351053 0.660320 0.034 Uiso 1 1 calc R U . . .
C1 C 0.19663(11) 0.32622(6) 0.59711(9) 0.0168(2) Uani 1 1 d . . . . .
H1A H 0.112376 0.321988 0.571438 0.020 Uiso 1 1 calc R U . . .
H1B H 0.211762 0.283172 0.640199 0.020 Uiso 1 1 calc R U . . .
C11 C 0.10021(14) 0.10752(9) 0.50819(12) 0.0335(3) Uani 1 1 d . . . . .
H11A H 0.073998 0.154873 0.533357 0.050 Uiso 1 1 calc R U . . .
H11B H 0.075993 0.068715 0.553219 0.050 Uiso 1 1 calc R U . . .
H11C H 0.062982 0.099115 0.442145 0.050 Uiso 1 1 calc R U . . .
C2 C 0.51012(11) 0.33738(8) 0.54085(10) 0.0206(2) Uani 1 1 d . . . . .
H2A H 0.519946 0.390814 0.533503 0.025 Uiso 1 1 calc R U . . .
H2B H 0.495702 0.328995 0.611849 0.025 Uiso 1 1 calc R U . . .
C17 C 0.42282(14) 0.41070(7) 0.25916(10) 0.0272(3) Uani 1 1 d . . . . .
H17A H 0.369528 0.416203 0.199138 0.033 Uiso 1 1 calc R U . . .
H17B H 0.506046 0.422610 0.241639 0.033 Uiso 1 1 calc R U . . .
C16 C 0.38260(14) 0.46084(7) 0.34052(11) 0.0273(3) Uani 1 1 d . . . . .
H16A H 0.447925 0.465913 0.392007 0.033 Uiso 1 1 calc R U . . .
H16B H 0.364777 0.509860 0.312716 0.033 Uiso 1 1 calc R U . . .
C14 C 0.07720(12) 0.38819(8) 0.35631(11) 0.0282(3) Uani 1 1 d . . . . .
H14A H 0.055477 0.397981 0.425463 0.034 Uiso 1 1 calc R U . . .
H14B H 0.003451 0.390972 0.313009 0.034 Uiso 1 1 calc R U . . .
C12 C 0.33570(15) 0.11704(8) 0.62925(10) 0.0289(3) Uani 1 1 d . . . . .
H12A H 0.423429 0.113774 0.627511 0.043 Uiso 1 1 calc R U . . .
H12B H 0.305627 0.077941 0.671183 0.043 Uiso 1 1 calc R U . . .
H12C H 0.313187 0.164509 0.656427 0.043 Uiso 1 1 calc R U . . .
C9 C 0.66694(13) 0.20174(8) 0.56507(13) 0.0325(3) Uani 1 1 d . . . . .
H9A H 0.661230 0.200106 0.637297 0.049 Uiso 1 1 calc R U . . .
H9B H 0.743298 0.180061 0.546525 0.049 Uiso 1 1 calc R U . . .
H9C H 0.600117 0.174188 0.533863 0.049 Uiso 1 1 calc R U . . .
C7 C 0.69934(12) 0.29914(10) 0.38838(11) 0.0335(4) Uani 1 1 d . . . . .
H7A H 0.653652 0.260875 0.352834 0.050 Uiso 1 1 calc R U . . .
H7B H 0.785559 0.289773 0.383599 0.050 Uiso 1 1 calc R U . . .
H7C H 0.679591 0.346751 0.358847 0.050 Uiso 1 1 calc R U . . .
C10 C 0.30756(17) 0.01291(8) 0.45694(12) 0.0374(4) Uani 1 1 d . . . . .
H10A H 0.269188 0.004089 0.391413 0.056 Uiso 1 1 calc R U . . .
H10B H 0.278964 -0.023232 0.504072 0.056 Uiso 1 1 calc R U . . .
H10C H 0.394945 0.008695 0.452780 0.056 Uiso 1 1 calc R U . . .
C13 C 0.04380(13) 0.26013(9) 0.34349(13) 0.0343(3) Uani 1 1 d . . . . .
H13A H 0.084677 0.213176 0.335988 0.052 Uiso 1 1 calc R U . . .
H13B H -0.011662 0.268302 0.286347 0.052 Uiso 1 1 calc R U . . .
H13C H -0.001307 0.259569 0.404354 0.052 Uiso 1 1 calc R U . . .
C6 C 0.34207(13) 0.40907(10) 0.76092(13) 0.0377(4) Uani 1 1 d . . . . .
H6A H 0.348615 0.364327 0.800608 0.057 Uiso 1 1 calc R U . . .
H6B H 0.339486 0.451473 0.805078 0.057 Uiso 1 1 calc R U . . .
H6C H 0.411810 0.413075 0.719219 0.057 Uiso 1 1 calc R U . . .
C4 C 0.19298(19) 0.49301(8) 0.60688(12) 0.0434(4) Uani 1 1 d . . . . .
H4A H 0.262740 0.496203 0.565075 0.065 Uiso 1 1 calc R U . . .
H4B H 0.193129 0.534693 0.652421 0.065 Uiso 1 1 calc R U . . .
H4C H 0.119084 0.493645 0.564931 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.4893(8) . ?
Y1 O2 2.4756(9) . ?
Y1 O1 2.5043(9) . ?
Y1 C3 2.4062(12) . ?
Y1 C1 2.4283(12) . ?
Y1 C2 2.4209(12) . ?
Si1 C5 1.8794(13) . ?
Si1 C1 1.8379(12) . ?
Si1 C6 1.8809(15) . ?
Si1 C4 1.8767(16) . ?
Si3 C3 1.8358(12) . ?
Si3 C11 1.8801(15) . ?
Si3 C12 1.8770(14) . ?
Si3 C10 1.8808(15) . ?
Si2 C8 1.8873(13) . ?
Si2 C2 1.8328(13) . ?
Si2 C9 1.8773(15) . ?
Si2 C7 1.8741(15) . ?
O3 C18 1.4383(15) . ?
O3 C17 1.4263(15) . ?
O2 C15 1.4472(17) . ?
O2 C16 1.4400(17) . ?
O1 C14 1.4279(16) . ?
O1 C13 1.4365(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.495(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.5130(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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 Y1 O1 82.96(3) . . ?
O2 Y1 O3 64.15(3) . . ?
O2 Y1 O1 64.97(3) . . ?
C3 Y1 O3 91.83(4) . . ?
C3 Y1 O2 144.70(4) . . ?
C3 Y1 O1 87.80(4) . . ?
C3 Y1 C1 106.61(4) . . ?
C3 Y1 C2 106.70(4) . . ?
C1 Y1 O3 158.74(4) . . ?
C1 Y1 O2 94.61(4) . . ?
C1 Y1 O1 87.17(4) . . ?
C2 Y1 O3 88.35(4) . . ?
C2 Y1 O2 98.46(4) . . ?
C2 Y1 O1 163.36(4) . . ?
C2 Y1 C1 96.16(4) . . ?
C5 Si1 C6 105.12(7) . . ?
C1 Si1 C5 115.13(6) . . ?
C1 Si1 C6 112.18(6) . . ?
C1 Si1 C4 110.79(7) . . ?
C4 Si1 C5 105.74(7) . . ?
C4 Si1 C6 107.35(9) . . ?
C3 Si3 C11 112.39(6) . . ?
C3 Si3 C12 110.31(6) . . ?
C3 Si3 C10 113.84(7) . . ?
C11 Si3 C10 105.32(8) . . ?
C12 Si3 C11 107.94(7) . . ?
C12 Si3 C10 106.66(7) . . ?
C2 Si2 C8 113.09(6) . . ?
C2 Si2 C9 110.38(7) . . ?
C2 Si2 C7 112.62(6) . . ?
C9 Si2 C8 108.36(6) . . ?
C7 Si2 C8 105.26(7) . . ?
C7 Si2 C9 106.78(8) . . ?
C18 O3 Y1 126.12(7) . . ?
C17 O3 Y1 121.66(7) . . ?
C17 O3 C18 111.46(10) . . ?
C15 O2 Y1 119.10(8) . . ?
C16 O2 Y1 109.94(7) . . ?
C16 O2 C15 113.56(11) . . ?
C14 O1 Y1 111.32(8) . . ?
C14 O1 C13 112.34(11) . . ?
C13 O1 Y1 122.59(8) . . ?
Y1 C3 H3A 105.6 . . ?
Y1 C3 H3B 105.6 . . ?
Si3 C3 Y1 126.75(6) . . ?
Si3 C3 H3A 105.6 . . ?
Si3 C3 H3B 105.6 . . ?
H3A C3 H3B 106.1 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C15 H15A 110.1 . . ?
O2 C15 H15B 110.1 . . ?
O2 C15 C14 107.91(11) . . ?
H15A C15 H15B 108.4 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Y1 C1 H1A 105.9 . . ?
Y1 C1 H1B 105.9 . . ?
Si1 C1 Y1 125.52(6) . . ?
Si1 C1 H1A 105.9 . . ?
Si1 C1 H1B 105.9 . . ?
H1A C1 H1B 106.3 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Y1 C2 H2A 105.0 . . ?
Y1 C2 H2B 105.0 . . ?
Si2 C2 Y1 129.18(7) . . ?
Si2 C2 H2A 105.0 . . ?
Si2 C2 H2B 105.0 . . ?
H2A C2 H2B 105.8 . . ?
O3 C17 H17A 110.3 . . ?
O3 C17 H17B 110.3 . . ?
O3 C17 C16 107.09(10) . . ?
H17A C17 H17B 108.6 . . ?
C16 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
O2 C16 C17 110.16(11) . . ?
O2 C16 H16A 109.6 . . ?
O2 C16 H16B 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O1 C14 C15 106.76(11) . . ?
O1 C14 H14A 110.4 . . ?
O1 C14 H14B 110.4 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O3 C17 C16 9.57(15) . . . . ?
Y1 O2 C15 C14 27.30(14) . . . . ?
Y1 O2 C16 C17 59.58(12) . . . . ?
Y1 O1 C14 C15 58.85(11) . . . . ?
O3 C17 C16 O2 -44.43(15) . . . . ?
O2 C15 C14 O1 -55.33(14) . . . . ?
C18 O3 C17 C16 -179.86(11) . . . . ?
C15 O2 C16 C17 -76.68(14) . . . . ?
C5 Si1 C1 Y1 168.92(7) . . . . ?
C8 Si2 C2 Y1 168.24(7) . . . . ?
C11 Si3 C3 Y1 69.77(9) . . . . ?
C16 O2 C15 C14 159.24(11) . . . . ?
C12 Si3 C3 Y1 -50.75(9) . . . . ?
C9 Si2 C2 Y1 -70.18(10) . . . . ?
C7 Si2 C2 Y1 49.06(11) . . . . ?
C10 Si3 C3 Y1 -170.60(8) . . . . ?
C13 O1 C14 C15 -159.38(12) . . . . ?
C6 Si1 C1 Y1 -70.93(10) . . . . ?
C4 Si1 C1 Y1 49.02(10) . . . . ?

