# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_yj-569_auto
_database_code_depnum_ccdc_archive 'CCDC 2120652'
loop_
_audit_author_name
_audit_author_address
'Yangjuan Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H52 Eu N4 Si4'
_chemical_formula_sum            'C18 H52 Eu N4 Si4'
_chemical_formula_weight         588.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         Eu1N1C1Si1H1
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.6046(2)
_cell_length_b                   17.8193(4)
_cell_length_c                   20.3916(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.988(2)
_cell_angle_gamma                90
_cell_volume                     3058.41(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14728
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.0950
_cell_measurement_theta_min      2.0250
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.042
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  38.00   0.50    2.00    --    4.55 -99.00  30.00  112
  2  ω    -79.00   7.00   0.50    2.00    --   -6.43 -38.00 -60.00  172
  3  ω    -68.00 -43.00   0.50    2.00    --    4.55 -38.00-120.00   50
  4  ω     -9.00  78.00   0.50    2.00    --    4.55  38.00-150.00  174
  5  ω    -19.00  69.00   0.50    2.00    --   -6.43  19.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026082000
_diffrn_orient_matrix_UB_12      -0.0350508000
_diffrn_orient_matrix_UB_13      0.0162195000
_diffrn_orient_matrix_UB_21      0.0111648000
_diffrn_orient_matrix_UB_22      -0.0188027000
_diffrn_orient_matrix_UB_23      -0.0293297000
_diffrn_orient_matrix_UB_31      0.0834892000
_diffrn_orient_matrix_UB_32      0.0013939000
_diffrn_orient_matrix_UB_33      0.0118933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3387
_reflns_number_total             3685
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+0.7551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0447
_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)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C5(H5A,
 H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C3(H3A,H3B,H3C)
;
_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
Eu1 Eu 0.500000 0.55719(2) 0.250000 0.02528(5) Uani 1 2 d S T P . .
Si1 Si 0.75578(5) 0.61498(3) 0.40365(2) 0.02723(10) Uani 1 1 d . . . . .
Si2 Si 0.41736(5) 0.67452(3) 0.37275(2) 0.02747(10) Uani 1 1 d . . . . .
N2 N 0.57115(16) 0.62464(8) 0.35648(7) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.38923(19) 0.42988(9) 0.29886(8) 0.0366(4) Uani 1 1 d . . . . .
C9 C 0.2394(2) 0.65955(12) 0.30187(10) 0.0397(4) Uani 1 1 d . . . . .
H9A H 0.265182 0.676309 0.259613 0.060 Uiso 1 1 calc R U . . .
H9B H 0.149006 0.688480 0.310639 0.060 Uiso 1 1 calc R U . . .
H9C H 0.211896 0.606118 0.298681 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8741(2) 0.54710(11) 0.36237(11) 0.0410(5) Uani 1 1 d . . . . .
H4A H 0.821994 0.497915 0.358133 0.062 Uiso 1 1 calc R U . . .
H4B H 0.981570 0.542360 0.389788 0.062 Uiso 1 1 calc R U . . .
H4C H 0.880079 0.565789 0.317766 0.062 Uiso 1 1 calc R U . . .
C6 C 0.8725(2) 0.70480(12) 0.41432(12) 0.0473(5) Uani 1 1 d . . . . .
H6A H 0.879502 0.724578 0.370181 0.071 Uiso 1 1 calc R U . . .
H6B H 0.979685 0.695127 0.440498 0.071 Uiso 1 1 calc R U . . .
H6C H 0.819308 0.741565 0.437854 0.071 Uiso 1 1 calc R U . . .
C1 C 0.4855(3) 0.42415(12) 0.36711(10) 0.0452(5) Uani 1 1 d . . . . .
H1A H 0.598455 0.424068 0.365306 0.068 Uiso 1 1 calc R U . . .
H1B H 0.459378 0.377487 0.387856 0.068 Uiso 1 1 calc R U . . .
H1C H 0.463030 0.467054 0.393728 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7648(3) 0.57693(13) 0.49017(10) 0.0463(5) Uani 1 1 d . . . . .
H5A H 0.717561 0.613259 0.516386 0.070 Uiso 1 1 calc R U . . .
H5B H 0.875871 0.568070 0.512101 0.070 Uiso 1 1 calc R U . . .
H5C H 0.705768 0.529606 0.487216 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3526(3) 0.64713(14) 0.45184(10) 0.0489(5) Uani 1 1 d . . . . .
H7A H 0.328804 0.593304 0.450777 0.073 Uiso 1 1 calc R U . . .
H7B H 0.257222 0.675552 0.455472 0.073 Uiso 1 1 calc R U . . .
H7C H 0.437862 0.658234 0.490556 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4471(3) 0.77902(12) 0.37700(13) 0.0524(6) Uani 1 1 d . . . . .
H8A H 0.538797 0.791125 0.412700 0.079 Uiso 1 1 calc R U . . .
H8B H 0.351891 0.803193 0.386518 0.079 Uiso 1 1 calc R U . . .
H8C H 0.466116 0.797233 0.334007 0.079 Uiso 1 1 calc R U . . .
C2 C 0.4185(3) 0.36520(11) 0.25829(11) 0.0502(5) Uani 1 1 d . . . . .
H2A H 0.337622 0.364918 0.215964 0.060 Uiso 1 1 calc R U . . .
H2B H 0.405424 0.318511 0.282887 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2211(3) 0.43031(17) 0.30307(16) 0.0688(8) Uani 1 1 d . . . . .
H3A H 0.200757 0.472780 0.330651 0.103 Uiso 1 1 calc R U . . .
H3B H 0.195256 0.383342 0.323422 0.103 Uiso 1 1 calc R U . . .
H3C H 0.154887 0.435103 0.257953 0.103 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
Eu1 N2 2.4458(13) . ?
Eu1 N2 2.4459(13) 2_655 ?
Eu1 N1 2.7280(15) . ?
Eu1 N1 2.7280(15) 2_655 ?
Si1 N2 1.6864(13) . ?
Si1 C4 1.888(2) . ?
Si1 C6 1.878(2) . ?
Si1 C5 1.877(2) . ?
Si2 N2 1.6832(15) . ?
Si2 C9 1.8936(17) . ?
Si2 C7 1.877(2) . ?
Si2 C8 1.879(2) . ?
N1 C1 1.468(3) . ?
N1 C2 1.471(3) . ?
N1 C3 1.467(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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 . ?
C2 C2 1.509(5) 2_655 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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 Eu1 N2 121.13(7) . 2_655 ?
N2 Eu1 N1 97.27(5) . . ?
N2 Eu1 N1 133.70(5) . 2_655 ?
N2 Eu1 N1 97.27(5) 2_655 2_655 ?
N2 Eu1 N1 133.70(5) 2_655 . ?
N1 Eu1 N1 67.47(7) . 2_655 ?
N2 Si1 C4 110.03(8) . . ?
N2 Si1 C6 113.39(8) . . ?
N2 Si1 C5 115.04(9) . . ?
C6 Si1 C4 105.83(10) . . ?
C5 Si1 C4 105.47(10) . . ?
C5 Si1 C6 106.39(10) . . ?
N2 Si2 C9 108.63(8) . . ?
N2 Si2 C7 114.71(9) . . ?
N2 Si2 C8 115.29(9) . . ?
C7 Si2 C9 106.36(10) . . ?
C7 Si2 C8 106.25(11) . . ?
C8 Si2 C9 104.81(10) . . ?
Si1 N2 Eu1 119.25(7) . . ?
Si2 N2 Eu1 111.86(6) . . ?
Si2 N2 Si1 128.87(9) . . ?
C1 N1 Eu1 103.47(11) . . ?
C1 N1 C2 110.48(17) . . ?
C2 N1 Eu1 109.42(12) . . ?
C3 N1 Eu1 116.14(14) . . ?
C3 N1 C1 108.31(19) . . ?
C3 N1 C2 108.88(19) . . ?
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 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 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 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 . . ?
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 . . ?
N1 C2 C2 113.70(15) . 2_655 ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C2 C2 H2A 108.8 2_655 . ?
C2 C2 H2B 108.8 2_655 . ?
H2A C2 H2B 107.7 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 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
Eu1 N1 C2 C2 43.5(2) . . . 2_655 ?
C9 Si2 N2 Eu1 0.65(10) . . . . ?
C9 Si2 N2 Si1 -177.67(11) . . . . ?
C4 Si1 N2 Eu1 -1.82(11) . . . . ?
C4 Si1 N2 Si2 176.39(11) . . . . ?
C6 Si1 N2 Eu1 116.47(10) . . . . ?
C6 Si1 N2 Si2 -65.31(14) . . . . ?
C1 N1 C2 C2 -69.8(2) . . . 2_655 ?
C5 Si1 N2 Eu1 -120.75(10) . . . . ?
C5 Si1 N2 Si2 57.46(15) . . . . ?
C7 Si2 N2 Eu1 119.49(10) . . . . ?
C7 Si2 N2 Si1 -58.83(14) . . . . ?
C8 Si2 N2 Eu1 -116.58(10) . . . . ?
C8 Si2 N2 Si1 65.10(14) . . . . ?
C3 N1 C2 C2 171.4(2) . . . 2_655 ?

_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 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.858
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2120653'
loop_
_audit_author_name
_audit_author_address
'Yangjuan Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2021-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H90 N6 O3 Si8 Yb2'
_chemical_formula_sum            'C30 H90 N6 O3 Si8 Yb2'
_chemical_formula_weight         1153.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         Yb1C1N1Si1O1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6610(4)
_cell_length_b                   11.9772(5)
_cell_length_c                   12.3171(6)
_cell_angle_alpha                118.634(5)
_cell_angle_beta                 102.460(4)
_cell_angle_gamma                90.275(4)
_cell_volume                     1337.11(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10466
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.7570
_cell_measurement_theta_min      1.9750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14154
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  38.00   0.50    2.50    --    4.08 -99.00  30.00  112
  2  ω    -79.00   7.00   0.50    2.50    --   -5.96 -38.00-150.00  172
  3  ω    -78.00   7.00   0.50    2.50    --   -5.96 -42.00 -27.00  170
  4  ω    -77.00 -52.00   0.50    2.50    --   -5.96 -57.00 120.00   50
  5  ω    -18.00  66.00   0.50    2.50    --   -5.96  42.00 124.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0558595000
_diffrn_orient_matrix_UB_12      -0.0426418000
_diffrn_orient_matrix_UB_13      -0.0443000000
_diffrn_orient_matrix_UB_21      -0.0225069000
_diffrn_orient_matrix_UB_22      0.0019601000
_diffrn_orient_matrix_UB_23      0.0509676000
_diffrn_orient_matrix_UB_31      -0.0330141000
_diffrn_orient_matrix_UB_32      0.0529605000
_diffrn_orient_matrix_UB_33      0.0052318000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4864
_reflns_number_total             5340
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5340
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.058
_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)+(0.0599P)²+0.3812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C13
 1.43 with sigma of 0.001
3. Rigid bond restraints
 Yb1, Si2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C13)
5. Rigid body (RIGU) restrains
 C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
6.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), 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), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.60370(2) 0.65918(2) 0.65578(2) 0.02999(8) Uani 1 1 d . U . . .
Si1 Si 0.67528(14) 0.62464(14) 0.92509(14) 0.0423(3) Uani 1 1 d . . . . .
Si2 Si 0.87140(16) 0.56262(15) 0.77296(15) 0.0474(3) Uani 1 1 d . U . . .
Si3 Si 0.77931(12) 0.93745(11) 0.75288(13) 0.0345(3) Uani 1 1 d . . . . .
Si4 Si 0.72279(13) 0.76616(12) 0.47184(13) 0.0379(3) Uani 1 1 d . . . . .
O1 O 0.4491(4) 0.7769(4) 0.7141(5) 0.0635(11) Uani 1 1 d . . . . .
O2 O 0.500000 0.500000 0.500000 0.0514(13) Uani 1 2 d S . P . .
N1 N 0.7259(4) 0.6141(4) 0.7976(4) 0.0362(8) Uani 1 1 d . . . . .
N2 N 0.7114(4) 0.7939(3) 0.6195(3) 0.0318(8) Uani 1 1 d . . . . .
N3 N 0.3418(6) 0.8201(6) 0.6900(6) 0.0762(17) Uani 1 1 d D . . . .
C1 C 0.5256(6) 0.7064(6) 0.9421(6) 0.0536(14) Uani 1 1 d . . . . .
H1A H 0.544091 0.793225 0.956311 0.080 Uiso 1 1 calc R U . . .
H1B H 0.497873 0.711058 1.014885 0.080 Uiso 1 1 calc R U . . .
H1C H 0.456532 0.657563 0.864005 0.080 Uiso 1 1 calc R U . . .
C2 C 0.7949(6) 0.7234(7) 1.0822(6) 0.0660(17) Uani 1 1 d . . . . .
H2A H 0.759036 0.727864 1.150783 0.099 Uiso 1 1 calc R U . . .
H2B H 0.813077 0.810189 1.095949 0.099 Uiso 1 1 calc R U . . .
H2C H 0.875277 0.684081 1.082042 0.099 Uiso 1 1 calc R U . . .
C3 C 0.6389(8) 0.4659(7) 0.9138(9) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.570428 0.412506 0.836500 0.124 Uiso 1 1 calc R U . . .
H3B H 0.609979 0.479054 0.988990 0.124 Uiso 1 1 calc R U . . .
H3C H 0.717136 0.422994 0.910105 0.124 Uiso 1 1 calc R U . . .
C4 C 0.8945(9) 0.4044(7) 0.7690(8) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.816036 0.343433 0.715983 0.125 Uiso 1 1 calc R U . . .
H4B H 0.911275 0.417449 0.855984 0.125 Uiso 1 1 calc R U . . .
H4C H 0.968167 0.370185 0.732995 0.125 Uiso 1 1 calc R U . . .
C5 C 0.8864(8) 0.5427(7) 0.6172(6) 0.0675(19) Uani 1 1 d . . . . .
H5A H 0.810210 0.487774 0.550012 0.101 Uiso 1 1 calc R U . . .
H5B H 0.964541 0.503104 0.597280 0.101 Uiso 1 1 calc R U . . .
H5C H 0.892268 0.626842 0.622250 0.101 Uiso 1 1 calc R U . . .
C6 C 1.0168(6) 0.6751(8) 0.8926(7) 0.077(2) Uani 1 1 d . . . . .
H6A H 1.008183 0.761196 0.903834 0.115 Uiso 1 1 calc R U . . .
H6B H 1.094561 0.645675 0.862437 0.115 Uiso 1 1 calc R U . . .
H6C H 1.023929 0.677540 0.974405 0.115 Uiso 1 1 calc R U . . .
C7 C 0.7035(7) 0.5921(5) 0.3537(5) 0.0567(15) Uani 1 1 d . . . . .
H7A H 0.778752 0.554133 0.376779 0.085 Uiso 1 1 calc R U . . .
H7B H 0.696749 0.581010 0.268393 0.085 Uiso 1 1 calc R U . . .
H7C H 0.624781 0.549498 0.353721 0.085 Uiso 1 1 calc R U . . .
C8 C 0.8832(7) 0.8333(7) 0.4711(7) 0.0725(19) Uani 1 1 d . . . . .
H8A H 0.896110 0.926745 0.525587 0.109 Uiso 1 1 calc R U . . .
H8B H 0.883342 0.811699 0.383621 0.109 Uiso 1 1 calc R U . . .
H8C H 0.953410 0.796342 0.503596 0.109 Uiso 1 1 calc R U . . .
C9 C 0.5967(7) 0.8363(7) 0.4011(6) 0.0645(17) Uani 1 1 d . . . . .
H9A H 0.510653 0.795931 0.388104 0.097 Uiso 1 1 calc R U . . .
H9B H 0.609479 0.821133 0.318824 0.097 Uiso 1 1 calc R U . . .
H9C H 0.603849 0.928816 0.459066 0.097 Uiso 1 1 calc R U . . .
C10 C 0.9608(5) 0.9558(6) 0.7967(6) 0.0592(15) Uani 1 1 d . . . . .
H10A H 0.993351 1.019665 0.887196 0.089 Uiso 1 1 calc R U . . .
H10B H 0.993870 0.984065 0.744393 0.089 Uiso 1 1 calc R U . . .
H10C H 0.990151 0.873304 0.781584 0.089 Uiso 1 1 calc R U . . .
C11 C 0.7313(7) 1.0817(5) 0.7402(6) 0.0577(15) Uani 1 1 d . . . . .
H11A H 0.764466 1.084573 0.673171 0.087 Uiso 1 1 calc R U . . .
H11B H 0.767656 1.159407 0.821944 0.087 Uiso 1 1 calc R U . . .
H11C H 0.636672 1.076638 0.718783 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7306(6) 0.9536(5) 0.8972(5) 0.0521(13) Uani 1 1 d . . . . .
H12A H 0.636969 0.956232 0.885164 0.078 Uiso 1 1 calc R U . . .
H12B H 0.776273 1.032928 0.973014 0.078 Uiso 1 1 calc R U . . .
H12C H 0.753208 0.880084 0.908726 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3286(11) 0.7919(9) 0.5610(6) 0.106(2) Uani 1 1 d D . . . .
H13A H 0.408068 0.826676 0.554093 0.159 Uiso 1 1 calc R U . . .
H13B H 0.255263 0.830885 0.536057 0.159 Uiso 1 1 calc R U . . .
H13C H 0.313329 0.698778 0.504394 0.159 Uiso 1 1 calc R U . . .
C14 C 0.2394(11) 0.7556(9) 0.7089(9) 0.106(2) Uani 1 1 d . . . . .
H14A H 0.239122 0.662556 0.659778 0.159 Uiso 1 1 calc R U . . .
H14B H 0.155547 0.778487 0.679823 0.159 Uiso 1 1 calc R U . . .
H14C H 0.254463 0.782191 0.799766 0.159 Uiso 1 1 calc R U . . .
C15 C 0.3411(12) 0.9563(8) 0.7675(10) 0.113(4) Uani 1 1 d . . . . .
H15A H 0.356806 0.978728 0.857344 0.170 Uiso 1 1 calc R U . . .
H15B H 0.256779 0.979811 0.740611 0.170 Uiso 1 1 calc R U . . .
H15C H 0.409299 1.002856 0.757067 0.170 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
Yb1 Yb1 4.0482(5) 2_666 ?
Yb1 Si1 3.4616(13) . ?
Yb1 Si2 3.3793(14) . ?
Yb1 Si3 3.3462(12) . ?
Yb1 Si4 3.5206(12) . ?
Yb1 O1 2.187(3) . ?
Yb1 O2 2.0241(2) . ?
Yb1 N1 2.229(4) . ?
Yb1 N2 2.240(3) . ?
Si1 N1 1.718(4) . ?
Si1 C1 1.874(6) . ?
Si1 C2 1.870(7) . ?
Si1 C3 1.871(6) . ?
Si2 N1 1.707(4) . ?
Si2 C4 1.891(6) . ?
Si2 C5 1.859(6) . ?
Si2 C6 1.866(8) . ?
Si3 N2 1.716(4) . ?
Si3 C10 1.875(6) . ?
Si3 C11 1.872(5) . ?
Si3 C12 1.881(5) . ?
Si4 N2 1.718(4) . ?
Si4 C7 1.862(6) . ?
Si4 C8 1.890(6) . ?
Si4 C9 1.866(6) . ?
O1 N3 1.293(7) . ?
N3 C13 1.4307(10) . ?
N3 C14 1.456(10) . ?
N3 C15 1.443(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
Si1 Yb1 Yb1 112.29(3) . 2_666 ?
Si1 Yb1 Si4 145.97(3) . . ?
Si2 Yb1 Yb1 106.29(3) . 2_666 ?
Si2 Yb1 Si1 51.40(3) . . ?
Si2 Yb1 Si4 101.05(3) . . ?
Si3 Yb1 Yb1 143.81(2) . 2_666 ?
Si3 Yb1 Si1 102.92(3) . . ?
Si3 Yb1 Si2 88.90(4) . . ?
Si3 Yb1 Si4 51.23(3) . . ?
Si4 Yb1 Yb1 93.12(2) . 2_666 ?
O1 Yb1 Yb1 100.54(13) . 2_666 ?
O1 Yb1 Si1 93.83(12) . . ?
O1 Yb1 Si2 142.12(13) . . ?
O1 Yb1 Si3 84.78(12) . . ?
O1 Yb1 Si4 103.70(11) . . ?
O1 Yb1 N1 117.39(16) . . ?
O1 Yb1 N2 96.13(14) . . ?
O2 Yb1 Yb1 0.000(5) . 2_666 ?
O2 Yb1 Si1 112.29(3) . . ?
O2 Yb1 Si2 106.29(3) . . ?
O2 Yb1 Si3 143.81(2) . . ?
O2 Yb1 Si4 93.12(2) . . ?
O2 Yb1 O1 100.54(13) . . ?
O2 Yb1 N1 112.10(10) . . ?
O2 Yb1 N2 116.54(10) . . ?
N1 Yb1 Yb1 112.10(10) . 2_666 ?
N1 Yb1 Si1 24.86(10) . . ?
N1 Yb1 Si2 26.55(10) . . ?
N1 Yb1 Si3 96.23(10) . . ?
N1 Yb1 Si4 124.99(10) . . ?
N1 Yb1 N2 112.83(14) . . ?
N2 Yb1 Yb1 116.54(10) . 2_666 ?
N2 Yb1 Si1 127.12(10) . . ?
N2 Yb1 Si2 95.28(10) . . ?
N2 Yb1 Si3 27.73(10) . . ?
N2 Yb1 Si4 23.52(10) . . ?
N1 Si1 Yb1 33.06(13) . . ?
N1 Si1 C1 110.6(2) . . ?
N1 Si1 C2 113.6(2) . . ?
N1 Si1 C3 113.9(3) . . ?
C1 Si1 Yb1 78.07(19) . . ?
C2 Si1 Yb1 130.1(2) . . ?
C2 Si1 C1 104.6(3) . . ?
C2 Si1 C3 105.9(4) . . ?
C3 Si1 Yb1 121.0(3) . . ?
C3 Si1 C1 107.6(3) . . ?
N1 Si2 Yb1 35.71(12) . . ?
N1 Si2 C4 114.2(3) . . ?
N1 Si2 C5 108.9(3) . . ?
N1 Si2 C6 115.3(3) . . ?
C4 Si2 Yb1 129.8(3) . . ?
C5 Si2 Yb1 73.3(2) . . ?
C5 Si2 C4 107.5(3) . . ?
C5 Si2 C6 105.1(3) . . ?
C6 Si2 Yb1 123.5(3) . . ?
C6 Si2 C4 105.2(4) . . ?
N2 Si3 Yb1 37.38(11) . . ?
N2 Si3 C10 113.1(2) . . ?
N2 Si3 C11 114.2(2) . . ?
N2 Si3 C12 111.2(2) . . ?
C10 Si3 Yb1 121.3(2) . . ?
C10 Si3 C12 105.2(3) . . ?
C11 Si3 Yb1 130.4(2) . . ?
C11 Si3 C10 106.8(3) . . ?
C11 Si3 C12 105.7(3) . . ?
C12 Si3 Yb1 74.06(17) . . ?
N2 Si4 Yb1 31.35(12) . . ?
N2 Si4 C7 112.5(2) . . ?
N2 Si4 C8 114.2(3) . . ?
N2 Si4 C9 112.6(2) . . ?
C7 Si4 Yb1 83.92(18) . . ?
C7 Si4 C8 105.0(3) . . ?
C7 Si4 C9 106.1(3) . . ?
C8 Si4 Yb1 137.7(2) . . ?
C9 Si4 Yb1 111.2(2) . . ?
C9 Si4 C8 105.7(3) . . ?
N3 O1 Yb1 152.5(4) . . ?
Yb1 O2 Yb1 180.0 2_666 . ?
Si1 N1 Yb1 122.1(2) . . ?
Si2 N1 Yb1 117.74(19) . . ?
Si2 N1 Si1 120.1(2) . . ?
Si3 N2 Yb1 114.88(18) . . ?
Si3 N2 Si4 119.9(2) . . ?
Si4 N2 Yb1 125.1(2) . . ?
O1 N3 C13 102.5(6) . . ?
O1 N3 C14 108.5(6) . . ?
O1 N3 C15 115.7(7) . . ?
C13 N3 C14 114.9(7) . . ?
C13 N3 C15 108.2(7) . . ?
C15 N3 C14 107.3(7) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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 . . ?
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 . . ?
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 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 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 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Yb1 Si1 N1 Si2 -177.7(4) . . . . ?
Yb1 Si2 N1 Si1 177.8(4) . . . . ?
Yb1 Si3 N2 Si4 177.1(4) . . . . ?
Yb1 Si4 N2 Si3 -176.7(4) . . . . ?
Yb1 O1 N3 C13 -17.7(11) . . . . ?
Yb1 O1 N3 C14 104.2(9) . . . . ?
Yb1 O1 N3 C15 -135.2(8) . . . . ?
C1 Si1 N1 Yb1 -10.7(3) . . . . ?
C1 Si1 N1 Si2 171.5(3) . . . . ?
C2 Si1 N1 Yb1 -128.1(3) . . . . ?
C2 Si1 N1 Si2 54.2(4) . . . . ?
C3 Si1 N1 Yb1 110.5(4) . . . . ?
C3 Si1 N1 Si2 -67.2(4) . . . . ?
C4 Si2 N1 Yb1 -125.2(3) . . . . ?
C4 Si2 N1 Si1 52.6(4) . . . . ?
C5 Si2 N1 Yb1 -5.0(4) . . . . ?
C5 Si2 N1 Si1 172.8(3) . . . . ?
C6 Si2 N1 Yb1 112.8(3) . . . . ?
C6 Si2 N1 Si1 -69.4(4) . . . . ?
C7 Si4 N2 Yb1 -25.8(4) . . . . ?
C7 Si4 N2 Si3 157.5(3) . . . . ?
C8 Si4 N2 Yb1 -145.3(3) . . . . ?
C8 Si4 N2 Si3 38.0(4) . . . . ?
C9 Si4 N2 Yb1 94.1(3) . . . . ?
C9 Si4 N2 Si3 -82.6(4) . . . . ?
C10 Si3 N2 Yb1 111.9(3) . . . . ?
C10 Si3 N2 Si4 -71.0(3) . . . . ?
C11 Si3 N2 Yb1 -125.7(3) . . . . ?
C11 Si3 N2 Si4 51.4(3) . . . . ?
C12 Si3 N2 Yb1 -6.2(3) . . . . ?
C12 Si3 N2 Si4 170.9(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 1.486
_oxdiff_exptl_absorpt_empirical_full_min 0.749
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yj-670-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2299402'
loop_
_audit_author_name
_audit_author_address
'Yangjuan Li'
'Shanghai Institute of Applied Physics, Chinese Academy of Sciences'
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H88 N4 O3 Si8 Sm2'
_chemical_formula_sum            'C32 H88 N4 O3 Si8 Sm2'
_chemical_formula_weight         1102.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sm1C1N1Si1O1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8990(3)
_cell_length_b                   12.0887(3)
_cell_length_c                   12.2407(3)
_cell_angle_alpha                119.001(3)
_cell_angle_beta                 102.554(2)
_cell_angle_gamma                91.310(2)
_cell_volume                     1361.20(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23183
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.8100
_cell_measurement_theta_min      1.9300
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28184
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  17.00   0.50    0.60    --    4.55 -19.00 150.00  176
  2  ω    -68.00  18.00   0.50    0.60    --    4.55 -38.00  90.00  172
  3  ω    -18.00  38.00   0.50    0.60    --    4.55 -99.00 -90.00  112
  4  ω    -18.00  38.00   0.50    0.60    --    4.55 -99.00 -30.00  112
  5  ω    -18.00  27.00   0.50    0.60    --   -6.43 -99.00   0.00   90
  6  ω    -27.00  66.00   0.50    0.60    --   -6.43  72.00 -57.00  186
  7  ω    -79.00 -51.00   0.50    0.60    --   -6.43 -57.00 -90.00   56
  8  ω    -79.00   7.00   0.50    0.60    --   -6.43 -38.00   0.00  172
  9  ω    -79.00  14.00   0.50    0.60    --   -6.43 -72.00 173.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287130000
_diffrn_orient_matrix_UB_12      -0.0006426000
_diffrn_orient_matrix_UB_13      0.0575041000
_diffrn_orient_matrix_UB_21      0.0460414000
_diffrn_orient_matrix_UB_22      -0.0351507000
_diffrn_orient_matrix_UB_23      -0.0295930000
_diffrn_orient_matrix_UB_31      0.0400464000
_diffrn_orient_matrix_UB_32      0.0580385000
_diffrn_orient_matrix_UB_33      0.0229917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5210
_reflns_number_total             5560
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.131
_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)+(0.0436P)²+1.8272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0753
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B)
4.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C),
  C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.60456(2) 0.66345(2) 0.66634(2) 0.02557(7) Uani 1 1 d . U . . .
Si2 Si 0.77380(9) 0.94515(8) 0.76163(9) 0.03066(18) Uani 1 1 d . U . . .
Si4 Si 0.68933(9) 0.62436(9) 0.93319(9) 0.03377(19) Uani 1 1 d . U . . .
Si1 Si 0.71902(9) 0.77485(10) 0.47533(9) 0.0356(2) Uani 1 1 d . U . . .
Si3 Si 0.87186(10) 0.55022(10) 0.76543(10) 0.0386(2) Uani 1 1 d . U . . .
O1 O 0.500000 0.500000 0.500000 0.0460(8) Uani 1 2 d S U P . .
N1 N 0.7083(3) 0.8023(2) 0.6238(2) 0.0288(4) Uani 1 1 d . U . . .
O2 O 0.4219(2) 0.7781(3) 0.6970(3) 0.0482(6) Uani 1 1 d . U . . .
N2 N 0.7377(3) 0.6086(3) 0.8040(3) 0.0302(4) Uani 1 1 d . U . . .
C14 C 0.5394(4) 0.6982(4) 0.9374(4) 0.0431(7) Uani 1 1 d . U . . .
H14A H 0.557302 0.784360 0.950794 0.065 Uiso 1 1 calc R U . . .
H14B H 0.507446 0.703379 1.008357 0.065 Uiso 1 1 calc R U . . .
H14C H 0.475251 0.645421 0.855109 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7199(4) 0.9515(4) 0.9004(3) 0.0452(8) Uani 1 1 d . U . . .
H8A H 0.626822 0.940109 0.879462 0.068 Uiso 1 1 calc R U . . .
H8B H 0.754422 1.034621 0.978567 0.068 Uiso 1 1 calc R U . . .
H8C H 0.750449 0.883162 0.915381 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8045(4) 0.7328(5) 1.0928(4) 0.0586(10) Uani 1 1 d . U . . .
H16A H 0.882374 0.694925 1.099362 0.088 Uiso 1 1 calc R U . . .
H16B H 0.766567 0.744417 1.162633 0.088 Uiso 1 1 calc R U . . .
H16C H 0.824937 0.815930 1.100257 0.088 Uiso 1 1 calc R U . . .
C9 C 0.9508(4) 0.9667(4) 0.8144(4) 0.0532(9) Uani 1 1 d . U . . .
H9A H 0.977410 0.891075 0.817445 0.080 Uiso 1 1 calc R U . . .
H9B H 0.981300 1.042539 0.900641 0.080 Uiso 1 1 calc R U . . .
H9C H 0.986755 0.977673 0.752948 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7286(5) 1.0893(4) 0.7535(5) 0.0570(10) Uani 1 1 d . U . . .
H10A H 0.761044 1.094340 0.687114 0.085 Uiso 1 1 calc R U . . .
H10B H 0.765262 1.166240 0.837642 0.085 Uiso 1 1 calc R U . . .
H10C H 0.635786 1.083212 0.731460 0.085 Uiso 1 1 calc R U . . .
C7 C 0.5964(5) 0.8436(5) 0.4038(4) 0.0558(10) Uani 1 1 d . U . . .
H7A H 0.511431 0.802298 0.389449 0.084 Uiso 1 1 calc R U . . .
H7B H 0.608905 0.828749 0.321101 0.084 Uiso 1 1 calc R U . . .
H7C H 0.604485 0.935755 0.463288 0.084 Uiso 1 1 calc R U . . .
C15 C 0.6523(5) 0.4708(4) 0.9296(5) 0.0579(10) Uani 1 1 d . U . . .
H15A H 0.595598 0.408815 0.845281 0.087 Uiso 1 1 calc R U . . .
H15B H 0.610570 0.486166 0.998001 0.087 Uiso 1 1 calc R U . . .
H15C H 0.731307 0.436783 0.943707 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8729(5) 0.5341(5) 0.6055(4) 0.0581(11) Uani 1 1 d . U . . .
H11A H 0.796418 0.477237 0.539858 0.087 Uiso 1 1 calc R U . . .
H11B H 0.948556 0.498143 0.580268 0.087 Uiso 1 1 calc R U . . .
H11C H 0.874388 0.618494 0.612670 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8773(5) 0.8443(7) 0.4790(5) 0.0759(14) Uani 1 1 d . U . . .
H6A H 0.895887 0.935560 0.544124 0.114 Uiso 1 1 calc R U . . .
H6B H 0.874358 0.833626 0.393757 0.114 Uiso 1 1 calc R U . . .
H6C H 0.943875 0.799901 0.500904 0.114 Uiso 1 1 calc R U . . .
C13 C 0.8845(6) 0.3899(5) 0.7508(6) 0.0715(13) Uani 1 1 d . U . . .
H13A H 0.904875 0.399311 0.837140 0.107 Uiso 1 1 calc R U . . .
H13B H 0.951768 0.353054 0.708542 0.107 Uiso 1 1 calc R U . . .
H13C H 0.803313 0.333294 0.698915 0.107 Uiso 1 1 calc R U . . .
C12 C 1.0234(4) 0.6576(6) 0.8823(5) 0.0716(12) Uani 1 1 d . U . . .
H12A H 1.024049 0.741322 0.887848 0.107 Uiso 1 1 calc R U . . .
H12B H 1.096204 0.619337 0.851967 0.107 Uiso 1 1 calc R U . . .
H12C H 1.028842 0.668273 0.967883 0.107 Uiso 1 1 calc R U . . .
C5 C 0.6945(7) 0.6012(4) 0.3557(4) 0.0749(15) Uani 1 1 d . U . . .
H5A H 0.763950 0.561969 0.382096 0.112 Uiso 1 1 calc R U . . .
H5B H 0.693414 0.589181 0.270348 0.112 Uiso 1 1 calc R U . . .
H5C H 0.613364 0.560874 0.351600 0.112 Uiso 1 1 calc R U . . .
C1 C 0.3799(6) 0.8179(10) 0.5985(10) 0.139(3) Uani 1 1 d . U . . .
H1A H 0.349096 0.743657 0.509820 0.166 Uiso 1 1 calc R U . . .
H1B H 0.447779 0.875703 0.601088 0.166 Uiso 1 1 calc R U . . .
C2 C 0.2697(7) 0.8892(9) 0.6499(13) 0.157(3) Uani 1 1 d . U . . .
H2A H 0.303593 0.975543 0.725660 0.188 Uiso 1 1 calc R U . . .
H2B H 0.210258 0.897891 0.581771 0.188 Uiso 1 1 calc R U . . .
C4 C 0.3233(7) 0.7923(10) 0.7549(8) 0.129(2) Uani 1 1 d . U . . .
H4A H 0.350256 0.865999 0.844270 0.154 Uiso 1 1 calc R U . . .
H4B H 0.304571 0.714797 0.760277 0.154 Uiso 1 1 calc R U . . .
C3 C 0.2082(6) 0.8124(10) 0.6852(11) 0.133(3) Uani 1 1 d . U . . .
H3A H 0.159480 0.731713 0.609239 0.160 Uiso 1 1 calc R U . . .
H3B H 0.152566 0.858557 0.741642 0.160 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 Si2 3.3593(9) . ?
Sm1 Si4 3.4571(9) . ?
Sm1 O1 2.08233(17) . ?
Sm1 N1 2.320(3) . ?
Sm1 O2 2.444(3) . ?
Sm1 N2 2.334(3) . ?
Si2 N1 1.713(3) . ?
Si2 C8 1.883(4) . ?
Si2 C9 1.865(4) . ?
Si2 C10 1.865(4) . ?
Si4 N2 1.701(3) . ?
Si4 C14 1.878(4) . ?
Si4 C16 1.867(4) . ?
Si4 C15 1.869(4) . ?
Si1 N1 1.714(3) . ?
Si1 C7 1.869(4) . ?
Si1 C6 1.883(5) . ?
Si1 C5 1.856(5) . ?
Si3 N2 1.698(3) . ?
Si3 C11 1.874(4) . ?
Si3 C13 1.869(4) . ?
Si3 C12 1.880(5) . ?
O2 C1 1.493(6) . ?
O2 C4 1.382(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.559(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.408(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.453(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 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
Si2 Sm1 Si4 104.04(2) . . ?
O1 Sm1 Si2 141.172(17) . . ?
O1 Sm1 Si4 113.407(17) . . ?
O1 Sm1 N1 113.43(6) . . ?
O1 Sm1 O2 93.92(7) . . ?
O1 Sm1 N2 110.56(7) . . ?
N1 Sm1 Si2 28.22(7) . . ?
N1 Sm1 Si4 128.08(6) . . ?
N1 Sm1 O2 93.58(9) . . ?
N1 Sm1 N2 113.68(9) . . ?
O2 Sm1 Si2 86.28(7) . . ?
O2 Sm1 Si4 104.32(7) . . ?
N2 Sm1 Si2 98.44(7) . . ?
N2 Sm1 Si4 25.97(7) . . ?
N2 Sm1 O2 129.81(10) . . ?
N1 Si2 Sm1 39.83(9) . . ?
N1 Si2 C8 109.33(15) . . ?
N1 Si2 C9 113.51(18) . . ?
N1 Si2 C10 114.73(17) . . ?
C8 Si2 Sm1 69.87(11) . . ?
C9 Si2 Sm1 119.38(15) . . ?
C9 Si2 C8 104.6(2) . . ?
C10 Si2 Sm1 132.35(16) . . ?
C10 Si2 C8 106.3(2) . . ?
C10 Si2 C9 107.7(2) . . ?
N2 Si4 Sm1 36.94(9) . . ?
N2 Si4 C14 108.39(15) . . ?
N2 Si4 C16 114.09(18) . . ?
N2 Si4 C15 114.78(19) . . ?
C14 Si4 Sm1 71.57(12) . . ?
C16 Si4 Sm1 128.26(16) . . ?
C16 Si4 C14 105.8(2) . . ?
C16 Si4 C15 106.5(2) . . ?
C15 Si4 Sm1 124.11(16) . . ?
C15 Si4 C14 106.7(2) . . ?
N1 Si1 C7 112.66(18) . . ?
N1 Si1 C6 113.37(18) . . ?
N1 Si1 C5 111.70(18) . . ?
C7 Si1 C6 106.1(2) . . ?
C5 Si1 C7 105.8(2) . . ?
C5 Si1 C6 106.7(3) . . ?
N2 Si3 C11 108.19(17) . . ?
N2 Si3 C13 113.9(2) . . ?
N2 Si3 C12 114.2(2) . . ?
C11 Si3 C12 105.8(3) . . ?
C13 Si3 C11 107.7(2) . . ?
C13 Si3 C12 106.5(3) . . ?
Sm1 O1 Sm1 180.0 2_666 . ?
Si2 N1 Sm1 111.95(13) . . ?
Si2 N1 Si1 121.24(16) . . ?
Si1 N1 Sm1 126.79(14) . . ?
C1 O2 Sm1 112.6(3) . . ?
C4 O2 Sm1 139.6(4) . . ?
C4 O2 C1 105.3(5) . . ?
Si4 N2 Sm1 117.09(14) . . ?
Si3 N2 Sm1 118.31(14) . . ?
Si3 N2 Si4 124.54(16) . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
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 . . ?
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 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 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 . . ?
O2 C1 H1A 112.1 . . ?
O2 C1 H1B 112.1 . . ?
O2 C1 C2 98.2(6) . . ?
H1A C1 H1B 109.8 . . ?
C2 C1 H1A 112.1 . . ?
C2 C1 H1B 112.1 . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C3 C2 C1 105.1(6) . . ?
C3 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
O2 C4 H4A 109.0 . . ?
O2 C4 H4B 109.0 . . ?
O2 C4 C3 112.8(7) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C2 C3 C4 96.1(7) . . ?
C2 C3 H3A 112.5 . . ?
C2 C3 H3B 112.5 . . ?
C4 C3 H3A 112.5 . . ?
C4 C3 H3B 112.5 . . ?
H3A C3 H3B 110.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 Si2 N1 Si1 178.4(3) . . . . ?
Sm1 Si4 N2 Si3 -177.2(3) . . . . ?
Sm1 O2 C1 C2 -178.2(5) . . . . ?
Sm1 O2 C4 C3 -147.1(6) . . . . ?
O2 C1 C2 C3 -40.9(10) . . . . ?
O2 C4 C3 C2 -37.5(11) . . . . ?
C14 Si4 N2 Sm1 -4.7(2) . . . . ?
C14 Si4 N2 Si3 178.1(2) . . . . ?
C8 Si2 N1 Sm1 -8.0(2) . . . . ?
C8 Si2 N1 Si1 170.3(2) . . . . ?
C16 Si4 N2 Sm1 -122.3(2) . . . . ?
C16 Si4 N2 Si3 60.5(3) . . . . ?
C9 Si2 N1 Sm1 108.29(19) . . . . ?
C9 Si2 N1 Si1 -73.3(2) . . . . ?
C10 Si2 N1 Sm1 -127.3(2) . . . . ?
C10 Si2 N1 Si1 51.1(3) . . . . ?
C7 Si1 N1 Sm1 96.4(2) . . . . ?
C7 Si1 N1 Si2 -81.7(3) . . . . ?
C15 Si4 N2 Sm1 114.4(2) . . . . ?
C15 Si4 N2 Si3 -62.8(3) . . . . ?
C11 Si3 N2 Sm1 -3.8(2) . . . . ?
C11 Si3 N2 Si4 173.4(2) . . . . ?
C6 Si1 N1 Sm1 -143.2(3) . . . . ?
C6 Si1 N1 Si2 38.7(3) . . . . ?
C13 Si3 N2 Sm1 -123.6(2) . . . . ?
C13 Si3 N2 Si4 53.7(3) . . . . ?
C12 Si3 N2 Sm1 113.7(2) . . . . ?
C12 Si3 N2 Si4 -69.1(3) . . . . ?
C5 Si1 N1 Sm1 -22.5(3) . . . . ?
C5 Si1 N1 Si2 159.4(3) . . . . ?
C1 O2 C4 C3 12.2(11) . . . . ?
C1 C2 C3 C4 46.2(10) . . . . ?
C4 O2 C1 C2 16.2(9) . . . . ?

_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
