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

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

data_yj-572_auto
_database_code_depnum_ccdc_archive 'CCDC 2144893'
loop_
_audit_author_name
_audit_author_address
'Yangjuan Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H90 Cl2 Eu2 N6 Si10'
_chemical_formula_sum            'C32 H90 Cl2 Eu2 N6 Si10'
_chemical_formula_weight         1214.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         Eu1N1C1Si1Cl1H1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   20.7513(4)
_cell_length_b                   11.9059(2)
_cell_length_c                   25.0124(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.4704(16)
_cell_angle_gamma                90
_cell_volume                     6168.30(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24351
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.9930
_cell_measurement_theta_min      2.0530
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    2.321
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.05
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35817
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.966
_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 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   6.00   0.50    1.50    --   -6.43 -46.00  55.00  170
  2  ω    -18.00  38.00   0.50    1.50    --    4.55 -99.00 120.00  112
  3  ω    -18.00  27.00   0.50    1.50    --   -6.43 -99.00   0.00   90
  4  ω    -18.00  27.00   0.50    1.50    --   -6.43 -99.00 -60.00   90
  5  ω    -19.00  66.00   0.50    1.50    --   -6.43  46.00-155.00  170
  6  ω     -9.00  16.00   0.50    1.50    --    4.55  38.00 -60.00   50
;
_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      -0.0209890000
_diffrn_orient_matrix_UB_12      0.0220839000
_diffrn_orient_matrix_UB_13      0.0187292000
_diffrn_orient_matrix_UB_21      0.0187591000
_diffrn_orient_matrix_UB_22      -0.0260655000
_diffrn_orient_matrix_UB_23      0.0211726000
_diffrn_orient_matrix_UB_31      0.0195140000
_diffrn_orient_matrix_UB_32      0.0487913000
_diffrn_orient_matrix_UB_33      0.0028223000
_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                6565
_reflns_number_total             7328
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0187
_refine_ls_restrained_S_all      1.035
_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)+(0.0151P)²+7.2465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C),
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.68666(2) 0.74465(2) 0.42732(2) 0.02152(3) Uani 1 1 d . . . . .
Cl1 Cl 0.80288(2) 0.66222(4) 0.47088(2) 0.02788(9) Uani 1 1 d . . . . .
Si2 Si 0.71065(3) 1.00387(4) 0.36411(2) 0.03212(11) Uani 1 1 d . . . . .
Si3 Si 0.77493(2) 0.79899(4) 0.32260(2) 0.02913(11) Uani 1 1 d . . . . .
Si4 Si 0.57404(3) 0.59150(5) 0.34458(2) 0.03284(11) Uani 1 1 d . . . . .
Si5 Si 0.62855(3) 0.48485(4) 0.44564(2) 0.03700(13) Uani 1 1 d . . . . .
Si1 Si 0.45023(3) 0.95523(6) 0.39877(3) 0.04924(16) Uani 1 1 d . . . . .
N2 N 0.72594(7) 0.86144(12) 0.36712(6) 0.0258(3) Uani 1 1 d . . . . .
N3 N 0.62510(7) 0.59516(12) 0.40147(6) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.57916(8) 0.84330(14) 0.42604(7) 0.0375(4) Uani 1 1 d . . . . .
C7 C 0.64247(12) 1.03763(19) 0.31402(9) 0.0483(5) Uani 1 1 d . . . . .
H7A H 0.653004 1.010645 0.278580 0.072 Uiso 1 1 calc R U . . .
H7B H 0.635804 1.119097 0.312728 0.072 Uiso 1 1 calc R U . . .
H7C H 0.602967 1.000785 0.324591 0.072 Uiso 1 1 calc R U . . .
C5 C 0.68669(12) 1.05970(17) 0.43002(9) 0.0447(5) Uani 1 1 d . . . . .
H5A H 0.651430 1.014093 0.442780 0.067 Uiso 1 1 calc R U . . .
H5B H 0.672302 1.137737 0.425634 0.067 Uiso 1 1 calc R U . . .
H5C H 0.723800 1.056497 0.456141 0.067 Uiso 1 1 calc R U . . .
C6 C 0.78167(12) 1.08991(18) 0.34570(10) 0.0488(6) Uani 1 1 d . . . . .
H6A H 0.819087 1.071883 0.369967 0.073 Uiso 1 1 calc R U . . .
H6B H 0.771357 1.169899 0.348741 0.073 Uiso 1 1 calc R U . . .
H6C H 0.791676 1.072930 0.308773 0.073 Uiso 1 1 calc R U . . .
C9 C 0.86261(10) 0.83089(19) 0.33658(9) 0.0439(5) Uani 1 1 d . . . . .
H9A H 0.870891 0.909529 0.327674 0.066 Uiso 1 1 calc R U . . .
H9B H 0.888429 0.781865 0.314772 0.066 Uiso 1 1 calc R U . . .
H9C H 0.874453 0.817973 0.374604 0.066 Uiso 1 1 calc R U . . .
C8 C 0.75310(11) 0.83762(19) 0.25116(8) 0.0426(5) Uani 1 1 d . . . . .
H8A H 0.708677 0.813960 0.241529 0.064 Uiso 1 1 calc R U . . .
H8B H 0.782566 0.799942 0.227772 0.064 Uiso 1 1 calc R U . . .
H8C H 0.756656 0.919143 0.246814 0.064 Uiso 1 1 calc R U . . .
C10 C 0.76786(10) 0.64163(16) 0.32761(8) 0.0366(4) Uani 1 1 d . . . . .
H10A H 0.786713 0.616575 0.362458 0.055 Uiso 1 1 calc R U . . .
H10B H 0.790959 0.606409 0.298970 0.055 Uiso 1 1 calc R U . . .
H10C H 0.722230 0.620049 0.324015 0.055 Uiso 1 1 calc R U . . .
C16 C 0.64052(12) 0.5413(2) 0.51557(9) 0.0488(6) Uani 1 1 d . . . . .
H16A H 0.682902 0.577490 0.520136 0.073 Uiso 1 1 calc R U . . .
H16B H 0.638205 0.479458 0.541259 0.073 Uiso 1 1 calc R U . . .
H16C H 0.606698 0.596339 0.521857 0.073 Uiso 1 1 calc R U . . .
C15 C 0.69747(13) 0.3896(2) 0.43272(12) 0.0660(8) Uani 1 1 d . . . . .
H15A H 0.690637 0.356290 0.397002 0.099 Uiso 1 1 calc R U . . .
H15B H 0.700163 0.329895 0.459719 0.099 Uiso 1 1 calc R U . . .
H15C H 0.737772 0.432757 0.434657 0.099 Uiso 1 1 calc R U . . .
C14 C 0.55378(14) 0.3960(2) 0.44632(12) 0.0701(8) Uani 1 1 d . . . . .
H14A H 0.516742 0.443532 0.453503 0.105 Uiso 1 1 calc R U . . .
H14B H 0.559522 0.338740 0.474370 0.105 Uiso 1 1 calc R U . . .
H14C H 0.546078 0.359261 0.411451 0.105 Uiso 1 1 calc R U . . .
C13 C 0.58428(13) 0.4619(2) 0.30350(11) 0.0590(7) Uani 1 1 d . . . . .
H13A H 0.629181 0.456423 0.293672 0.088 Uiso 1 1 calc R U . . .
H13B H 0.555609 0.465762 0.270955 0.088 Uiso 1 1 calc R U . . .
H13C H 0.573423 0.395620 0.324397 0.088 Uiso 1 1 calc R U . . .
C12 C 0.48661(10) 0.6012(2) 0.35975(10) 0.0467(5) Uani 1 1 d . . . . .
H12A H 0.472762 0.529850 0.374837 0.070 Uiso 1 1 calc R U . . .
H12B H 0.460464 0.617230 0.326681 0.070 Uiso 1 1 calc R U . . .
H12C H 0.481003 0.661701 0.385646 0.070 Uiso 1 1 calc R U . . .
C11 C 0.58928(11) 0.7125(2) 0.29893(9) 0.0478(5) Uani 1 1 d . . . . .
H11A H 0.593142 0.781983 0.319916 0.072 Uiso 1 1 calc R U . . .
H11B H 0.553254 0.719368 0.271932 0.072 Uiso 1 1 calc R U . . .
H11C H 0.629387 0.699449 0.281124 0.072 Uiso 1 1 calc R U . . .
C3 C 0.43793(18) 0.9425(4) 0.32574(12) 0.1033(14) Uani 1 1 d . . . . .
H3A H 0.472991 0.980998 0.308645 0.155 Uiso 1 1 calc R U . . .
H3B H 0.396551 0.976697 0.313883 0.155 Uiso 1 1 calc R U . . .
H3C H 0.437670 0.862900 0.315701 0.155 Uiso 1 1 calc R U . . .
C4 C 0.39101(14) 0.8771(3) 0.43544(16) 0.0884(11) Uani 1 1 d . . . . .
H4A H 0.389342 0.799093 0.422934 0.133 Uiso 1 1 calc R U . . .
H4B H 0.348364 0.911701 0.429176 0.133 Uiso 1 1 calc R U . . .
H4C H 0.403614 0.878711 0.473827 0.133 Uiso 1 1 calc R U . . .
C2 C 0.46502(14) 1.0994(2) 0.42231(13) 0.0709(8) Uani 1 1 d . . . . .
H2A H 0.475745 1.098776 0.461005 0.106 Uiso 1 1 calc R U . . .
H2B H 0.426166 1.144804 0.414607 0.106 Uiso 1 1 calc R U . . .
H2C H 0.501042 1.131665 0.403883 0.106 Uiso 1 1 calc R U . . .
C1 C 0.53039(10) 0.88272(18) 0.41607(8) 0.0384(5) Uani 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
Eu1 Cl1 2.7656(4) . ?
Eu1 Cl1 2.7737(4) 7_666 ?
Eu1 N2 2.2390(14) . ?
Eu1 N3 2.2623(14) . ?
Eu1 N1 2.5195(16) . ?
Si2 N2 1.7261(15) . ?
Si2 C7 1.876(2) . ?
Si2 C5 1.872(2) . ?
Si2 C6 1.875(2) . ?
Si3 N2 1.7215(15) . ?
Si3 C9 1.871(2) . ?
Si3 C8 1.874(2) . ?
Si3 C10 1.8840(19) . ?
Si4 N3 1.7224(16) . ?
Si4 C13 1.873(2) . ?
Si4 C12 1.880(2) . ?
Si4 C11 1.877(2) . ?
Si5 N3 1.7150(16) . ?
Si5 C16 1.876(2) . ?
Si5 C15 1.869(3) . ?
Si5 C14 1.879(2) . ?
Si1 C3 1.835(3) . ?
Si1 C4 1.831(3) . ?
Si1 C2 1.835(3) . ?
Si1 C1 1.901(2) . ?
N1 C1 1.130(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
Cl1 Eu1 Cl1 76.245(13) . 7_666 ?
N2 Eu1 Cl1 110.95(4) . 7_666 ?
N2 Eu1 Cl1 98.11(4) . . ?
N2 Eu1 N3 121.24(5) . . ?
N2 Eu1 N1 93.44(6) . . ?
N3 Eu1 Cl1 107.30(4) . . ?
N3 Eu1 Cl1 126.04(4) . 7_666 ?
N3 Eu1 N1 83.05(5) . . ?
N1 Eu1 Cl1 81.10(4) . 7_666 ?
N1 Eu1 Cl1 157.03(4) . . ?
Eu1 Cl1 Eu1 103.755(13) . 7_666 ?
N2 Si2 C7 111.65(9) . . ?
N2 Si2 C5 111.61(8) . . ?
N2 Si2 C6 113.73(9) . . ?
C5 Si2 C7 106.39(11) . . ?
C5 Si2 C6 106.07(11) . . ?
C6 Si2 C7 106.93(11) . . ?
N2 Si3 C9 113.41(9) . . ?
N2 Si3 C8 113.12(9) . . ?
N2 Si3 C10 109.57(8) . . ?
C9 Si3 C8 107.73(10) . . ?
C9 Si3 C10 105.56(10) . . ?
C8 Si3 C10 106.99(10) . . ?
N3 Si4 C13 112.91(10) . . ?
N3 Si4 C12 112.62(9) . . ?
N3 Si4 C11 111.42(9) . . ?
C13 Si4 C12 107.73(11) . . ?
C13 Si4 C11 105.67(13) . . ?
C11 Si4 C12 106.00(11) . . ?
N3 Si5 C16 108.93(9) . . ?
N3 Si5 C15 110.84(11) . . ?
N3 Si5 C14 115.78(11) . . ?
C16 Si5 C14 104.83(12) . . ?
C15 Si5 C16 108.60(12) . . ?
C15 Si5 C14 107.52(14) . . ?
C3 Si1 C1 104.83(12) . . ?
C4 Si1 C3 113.5(2) . . ?
C4 Si1 C2 114.76(15) . . ?
C4 Si1 C1 105.07(13) . . ?
C2 Si1 C3 114.04(18) . . ?
C2 Si1 C1 103.00(11) . . ?
Si2 N2 Eu1 124.48(8) . . ?
Si3 N2 Eu1 114.84(7) . . ?
Si3 N2 Si2 120.68(9) . . ?
Si4 N3 Eu1 124.36(8) . . ?
Si5 N3 Eu1 114.68(8) . . ?
Si5 N3 Si4 120.83(8) . . ?
C1 N1 Eu1 167.73(16) . . ?
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 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 . . ?
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 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 . . ?
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 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
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 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 . . ?
N1 C1 Si1 177.4(2) . . ?

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
C7 Si2 N2 Eu1 -96.20(12) . . . . ?
C7 Si2 N2 Si3 84.50(13) . . . . ?
C5 Si2 N2 Eu1 22.73(13) . . . . ?
C5 Si2 N2 Si3 -156.57(11) . . . . ?
C6 Si2 N2 Eu1 142.69(10) . . . . ?
C6 Si2 N2 Si3 -36.61(14) . . . . ?
C9 Si3 N2 Eu1 -105.54(10) . . . . ?
C9 Si3 N2 Si2 73.82(13) . . . . ?
C8 Si3 N2 Eu1 131.39(9) . . . . ?
C8 Si3 N2 Si2 -49.25(13) . . . . ?
C10 Si3 N2 Eu1 12.12(11) . . . . ?
C10 Si3 N2 Si2 -168.52(10) . . . . ?
C16 Si5 N3 Eu1 32.58(12) . . . . ?
C16 Si5 N3 Si4 -143.52(11) . . . . ?
C15 Si5 N3 Eu1 -86.85(12) . . . . ?
C15 Si5 N3 Si4 97.05(13) . . . . ?
C14 Si5 N3 Eu1 150.37(13) . . . . ?
C14 Si5 N3 Si4 -25.73(17) . . . . ?
C13 Si4 N3 Eu1 131.55(12) . . . . ?
C13 Si4 N3 Si5 -52.74(15) . . . . ?
C12 Si4 N3 Eu1 -106.15(11) . . . . ?
C12 Si4 N3 Si5 69.55(13) . . . . ?
C11 Si4 N3 Eu1 12.81(14) . . . . ?
C11 Si4 N3 Si5 -171.48(11) . . . . ?

_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 1.479
_oxdiff_exptl_absorpt_empirical_full_min 0.848
_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-575-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2144894'
loop_
_audit_author_name
_audit_author_address
'Yangjuan Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H72 N5 Si8 Yb'
_chemical_formula_sum            'C26 H72 N5 Si8 Yb'
_chemical_formula_weight         852.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         Yb1Li1C1Si1N1Cl1
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'
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      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   20.0586(3)
_cell_length_b                   20.0586(3)
_cell_length_c                   23.4376(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9430.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8829
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.9040
_cell_measurement_theta_min      2.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.208
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24214
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.031
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  34.00   0.50    1.00    --    4.55 -92.00  44.00  140
  2  ω    -18.00  27.00   0.50    1.00    --   -6.43 -99.00-120.00   90
  3  ω    -82.00 -30.00   0.50    1.00    --   -6.43 -19.00 -60.00  104
;
_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      0.0160714000
_diffrn_orient_matrix_UB_12      -0.0060313000
_diffrn_orient_matrix_UB_13      0.0264742000
_diffrn_orient_matrix_UB_21      -0.0098294000
_diffrn_orient_matrix_UB_22      0.0319823000
_diffrn_orient_matrix_UB_23      0.0097249000
_diffrn_orient_matrix_UB_31      -0.0299368000
_diffrn_orient_matrix_UB_32      -0.0137696000
_diffrn_orient_matrix_UB_33      0.0110021000
_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         0.837
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                3736
_reflns_number_total             4540
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1507 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.051
_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)+(0.0249P)²+11.8588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H11A,H11B,H11C} of C11, {H9A,H9B,H9C} of C9
 At 1.5 times of:
  {H10A,H10B,H10C} of C10, {H8A,H8B,H8C} of C8, {H6A,H6B,H6C} of C6, {H5A,H5B,
  H5C} of C5, {H2A,H2B,H2C} of C2, {H4A,H4B,H4C} of C4, {H13A,H13B,H13C} of C13,
   {H3A,H3B,H3C} of C3, {H12A,H12B,H12C} of C12, {H7A,H7B,H7C} of C7
2.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,
 H12B,H12C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), 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
Yb1 Yb 1.000000 0.500000 0.47880(8) 0.02246(8) Uani 1 2 d S T P . .
Si1 Si 0.84143(7) 0.27847(7) 0.48547(8) 0.0526(4) Uani 1 1 d . . . . .
C10 C 1.0248(4) 0.5892(4) 0.6130(3) 0.078(2) Uani 1 1 d . . . . .
H10A H 1.050578 0.561705 0.586353 0.118 Uiso 1 1 calc R U . . .
H10B H 1.019960 0.565583 0.649318 0.118 Uiso 1 1 calc R U . . .
H10C H 1.048105 0.631512 0.619345 0.118 Uiso 1 1 calc R U . . .
N1 N 0.93061(19) 0.40037(19) 0.4794(2) 0.0416(9) Uani 1 1 d . . . . .
Si2 Si 0.83920(7) 0.54459(7) 0.50637(8) 0.0536(4) Uani 1 1 d . . . . .
Si3 Si 0.93963(9) 0.60627(9) 0.58185(7) 0.0572(4) Uani 1 1 d . . . . .
C11 C 0.9525(3) 0.6414(3) 0.3918(3) 0.0620(16) Uani 1 1 d . . . . .
H11A H 0.909799 0.654095 0.374717 0.074 Uiso 1 1 calc R U . . .
H11B H 0.982079 0.680253 0.393004 0.074 Uiso 1 1 calc R U . . .
H11C H 0.945075 0.624915 0.430638 0.074 Uiso 1 1 calc R U . . .
C8 C 0.8816(5) 0.5959(5) 0.6451(3) 0.103(3) Uani 1 1 d . . . . .
H8A H 0.835984 0.607307 0.633611 0.154 Uiso 1 1 calc R U . . .
H8B H 0.895795 0.625529 0.676024 0.154 Uiso 1 1 calc R U . . .
H8C H 0.882922 0.549578 0.658258 0.154 Uiso 1 1 calc R U . . .
C1 C 0.8976(2) 0.3547(2) 0.4815(3) 0.0435(11) Uani 1 1 d . . . . .
Si4 Si 0.99240(9) 0.57354(9) 0.34745(8) 0.0612(5) Uani 1 1 d . . . . .
C9 C 0.9395(4) 0.6963(3) 0.5604(3) 0.080(2) Uani 1 1 d . . . . .
H9A H 0.965796 0.701920 0.525544 0.096 Uiso 1 1 calc R U . . .
H9B H 0.958947 0.723198 0.591090 0.096 Uiso 1 1 calc R U . . .
H9C H 0.893532 0.710848 0.553455 0.096 Uiso 1 1 calc R U . . .
N2 N 0.92091(19) 0.55449(19) 0.52551(17) 0.0350(9) Uani 1 1 d . . . . .
C4 C 0.8839(4) 0.2157(3) 0.4424(3) 0.078(2) Uani 1 1 d . . . . .
H4A H 0.890566 0.232872 0.403684 0.117 Uiso 1 1 calc R U . . .
H4B H 0.856754 0.175143 0.440884 0.117 Uiso 1 1 calc R U . . .
H4C H 0.927279 0.205397 0.459559 0.117 Uiso 1 1 calc R U . . .
N3 N 1.000000 0.500000 0.3847(3) 0.0379(17) Uani 1 2 d S T P . .
C2 C 0.8394(4) 0.2570(4) 0.5613(3) 0.083(2) Uani 1 1 d . . . . .
H2A H 0.885096 0.251564 0.575450 0.125 Uiso 1 1 calc R U . . .
H2B H 0.814827 0.215237 0.566559 0.125 Uiso 1 1 calc R U . . .
H2C H 0.817275 0.292730 0.582664 0.125 Uiso 1 1 calc R U . . .
C5 C 0.8285(3) 0.5154(3) 0.4306(3) 0.074(2) Uani 1 1 d . . . . .
H5A H 0.833607 0.553252 0.404598 0.111 Uiso 1 1 calc R U . . .
H5B H 0.783964 0.495984 0.425930 0.111 Uiso 1 1 calc R U . . .
H5C H 0.862296 0.481596 0.421881 0.111 Uiso 1 1 calc R U . . .
C6 C 0.7949(3) 0.4825(4) 0.5530(4) 0.090(3) Uani 1 1 d . . . . .
H6A H 0.820756 0.441086 0.554570 0.136 Uiso 1 1 calc R U . . .
H6B H 0.750635 0.473318 0.537252 0.136 Uiso 1 1 calc R U . . .
H6C H 0.790331 0.500808 0.591608 0.136 Uiso 1 1 calc R U . . .
C12 C 0.9362(5) 0.5667(4) 0.2836(3) 0.111(4) Uani 1 1 d . . . . .
H12A H 0.952716 0.531476 0.258250 0.167 Uiso 1 1 calc R U . . .
H12B H 0.935689 0.609217 0.263078 0.167 Uiso 1 1 calc R U . . .
H12C H 0.890927 0.555668 0.296161 0.167 Uiso 1 1 calc R U . . .
C7 C 0.7887(3) 0.6242(3) 0.5093(4) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.789475 0.642065 0.548225 0.129 Uiso 1 1 calc R U . . .
H7B H 0.742556 0.614836 0.498158 0.129 Uiso 1 1 calc R U . . .
H7C H 0.807919 0.657038 0.483042 0.129 Uiso 1 1 calc R U . . .
C13 C 1.0754(5) 0.6056(4) 0.3227(4) 0.098(3) Uani 1 1 d . . . . .
H13A H 1.104081 0.613946 0.355775 0.148 Uiso 1 1 calc R U . . .
H13B H 1.069073 0.647226 0.301430 0.148 Uiso 1 1 calc R U . . .
H13C H 1.096500 0.572424 0.297833 0.148 Uiso 1 1 calc R U . . .
C3 C 0.7619(4) 0.3064(4) 0.4554(5) 0.124(4) Uani 1 1 d . . . . .
H3A H 0.739739 0.336333 0.482467 0.186 Uiso 1 1 calc R U . . .
H3B H 0.733375 0.267700 0.448080 0.186 Uiso 1 1 calc R U . . .
H3C H 0.770082 0.330194 0.419536 0.186 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 N1 2.435(4) 10_654 ?
Yb1 N1 2.435(4) . ?
Yb1 N2 2.216(4) . ?
Yb1 N2 2.216(4) 10_654 ?
Yb1 N3 2.206(7) . ?
Si1 C1 1.900(5) . ?
Si1 C4 1.825(7) . ?
Si1 C2 1.830(7) . ?
Si1 C3 1.832(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 Si3 1.889(7) . ?
N1 C1 1.132(5) . ?
Si2 N2 1.711(4) . ?
Si2 C5 1.882(8) . ?
Si2 C6 1.880(7) . ?
Si2 C7 1.893(6) . ?
Si3 C8 1.896(8) . ?
Si3 C9 1.874(7) . ?
Si3 N2 1.722(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Si4 1.889(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Si4 N3 1.721(4) . ?
Si4 C12 1.879(9) . ?
Si4 C13 1.878(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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
N1 Yb1 N1 179.3(3) . 10_654 ?
N2 Yb1 N1 89.57(14) . . ?
N2 Yb1 N1 89.57(14) 10_654 10_654 ?
N2 Yb1 N1 90.08(14) 10_654 . ?
N2 Yb1 N1 90.08(14) . 10_654 ?
N2 Yb1 N2 120.8(2) 10_654 . ?
N3 Yb1 N1 90.36(13) . . ?
N3 Yb1 N1 90.35(13) . 10_654 ?
N3 Yb1 N2 119.60(11) . . ?
N3 Yb1 N2 119.60(11) . 10_654 ?
C4 Si1 C1 104.5(3) . . ?
C4 Si1 C2 112.7(4) . . ?
C4 Si1 C3 113.9(5) . . ?
C2 Si1 C1 104.5(3) . . ?
C2 Si1 C3 115.3(5) . . ?
C3 Si1 C1 104.5(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
C1 N1 Yb1 177.7(5) . . ?
N2 Si2 C5 113.1(3) . . ?
N2 Si2 C6 112.1(3) . . ?
N2 Si2 C7 113.9(3) . . ?
C5 Si2 C7 103.7(3) . . ?
C6 Si2 C5 106.8(4) . . ?
C6 Si2 C7 106.6(3) . . ?
C10 Si3 C8 103.5(4) . . ?
C9 Si3 C10 106.2(3) . . ?
C9 Si3 C8 108.3(4) . . ?
N2 Si3 C10 112.6(3) . . ?
N2 Si3 C8 113.5(4) . . ?
N2 Si3 C9 112.1(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 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 . . ?
N1 C1 Si1 179.4(5) . . ?
N3 Si4 C11 112.1(3) . . ?
N3 Si4 C12 113.2(3) . . ?
N3 Si4 C13 111.8(2) . . ?
C12 Si4 C11 103.7(4) . . ?
C13 Si4 C11 107.4(3) . . ?
C13 Si4 C12 108.1(4) . . ?
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 . . ?
Si2 N2 Yb1 119.9(2) . . ?
Si2 N2 Si3 118.7(2) . . ?
Si3 N2 Yb1 121.4(2) . . ?
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 . . ?
Si4 N3 Yb1 120.5(2) 10_654 . ?
Si4 N3 Yb1 120.5(2) . . ?
Si4 N3 Si4 119.1(4) 10_654 . ?
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 . . ?
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 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 . . ?

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
C10 Si3 N2 Yb1 -18.8(4) . . . . ?
C10 Si3 N2 Si2 160.3(3) . . . . ?
C11 Si4 N3 Yb1 -22.0(3) . . . . ?
C11 Si4 N3 Si4 158.0(3) . . . 10_654 ?
C8 Si3 N2 Yb1 -136.1(3) . . . . ?
C8 Si3 N2 Si2 43.0(4) . . . . ?
C9 Si3 N2 Yb1 100.8(3) . . . . ?
C9 Si3 N2 Si2 -80.1(4) . . . . ?
C5 Si2 N2 Yb1 -22.9(3) . . . . ?
C5 Si2 N2 Si3 158.0(3) . . . . ?
C6 Si2 N2 Yb1 97.9(3) . . . . ?
C6 Si2 N2 Si3 -81.2(4) . . . . ?
C12 Si4 N3 Yb1 -138.9(3) . . . . ?
C12 Si4 N3 Si4 41.1(3) . . . 10_654 ?
C7 Si2 N2 Yb1 -140.9(3) . . . . ?
C7 Si2 N2 Si3 39.9(4) . . . . ?
C13 Si4 N3 Yb1 98.7(3) . . . . ?
C13 Si4 N3 Si4 -81.3(3) . . . 10_654 ?

_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 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.721
_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-657_auto
_database_code_depnum_ccdc_archive 'CCDC 2189910'
loop_
_audit_author_name
_audit_author_address
'Yangjuan Li'
'Shanghai Institute of Applied Physics, Chinese Academy of Sciences'
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H90 Cl2 N6 Si10 Sm2'
_chemical_formula_sum            'C32 H90 Cl2 N6 Si10 Sm2'
_chemical_formula_weight         1211.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sm1C1N1Si1Cl1H1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      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                   20.8019(3)
_cell_length_b                   11.9155(2)
_cell_length_c                   25.0378(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.368(2)
_cell_angle_gamma                90
_cell_volume                     6195.28(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26827
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      31.0580
_cell_measurement_theta_min      1.9620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52390
_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    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37264
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.102
_diffrn_reflns_theta_min         1.961
_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 0.804
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -43.00   0.50    1.20    --    4.55 -38.00   0.00   50
  2  ω    -81.00   8.00   0.50    1.20    --   -6.43 -14.00  48.00  178
  3  ω    -68.00  27.00   0.50    1.20    --    4.55 -77.00 120.00  190
  4  ω    -18.00  27.00   0.50    1.20    --   -6.43 -99.00   0.00   90
  5  ω    -21.00  69.00   0.50    1.20    --   -6.43  14.00-140.00  180
;
_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      0.0146359000
_diffrn_orient_matrix_UB_12      0.0074281000
_diffrn_orient_matrix_UB_13      -0.0246357000
_diffrn_orient_matrix_UB_21      -0.0302783000
_diffrn_orient_matrix_UB_22      -0.0080125000
_diffrn_orient_matrix_UB_23      -0.0140265000
_diffrn_orient_matrix_UB_31      -0.0060200000
_diffrn_orient_matrix_UB_32      0.0585075000
_diffrn_orient_matrix_UB_33      0.0012095000
_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                7259
_reflns_number_total             8020
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         8020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.054
_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)+(0.0158P)²+6.4804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C14(H14A,H14B,H14C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C16(H16A,H16B,
 H16C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), 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
Sm1 Sm 0.68636(2) 0.74425(2) 0.42718(2) 0.02201(3) Uani 1 1 d . . . . .
Cl1 Cl 0.80296(2) 0.66221(3) 0.47060(2) 0.02880(8) Uani 1 1 d . . . . .
Si3 Si 0.77459(2) 0.79904(4) 0.32228(2) 0.02997(10) Uani 1 1 d . . . . .
Si4 Si 0.57378(2) 0.59063(5) 0.34439(2) 0.03400(11) Uani 1 1 d . . . . .
Si2 Si 0.71058(3) 1.00390(4) 0.36404(2) 0.03323(11) Uani 1 1 d . . . . .
Si5 Si 0.62807(3) 0.48443(4) 0.44552(2) 0.03857(12) Uani 1 1 d . . . . .
Si1 Si 0.44979(3) 0.95542(6) 0.39859(3) 0.05031(16) Uani 1 1 d . . . . .
N3 N 0.62462(6) 0.59434(12) 0.40122(6) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.72573(7) 0.86173(11) 0.36681(5) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.57826(7) 0.84287(14) 0.42610(7) 0.0392(4) Uani 1 1 d . . . . .
C1 C 0.52959(9) 0.88261(17) 0.41597(8) 0.0391(4) Uani 1 1 d . . . . .
C6 C 0.68639(11) 1.05870(16) 0.42998(8) 0.0455(5) Uani 1 1 d . . . . .
H6A H 0.652127 1.011426 0.443088 0.068 Uiso 1 1 calc R U . . .
H6B H 0.670713 1.135899 0.425590 0.068 Uiso 1 1 calc R U . . .
H6C H 0.723665 1.057462 0.455801 0.068 Uiso 1 1 calc R U . . .
C10 C 0.76729(9) 0.64189(15) 0.32741(8) 0.0373(4) Uani 1 1 d . . . . .
H10A H 0.785294 0.617046 0.362484 0.056 Uiso 1 1 calc R U . . .
H10B H 0.790988 0.606452 0.299220 0.056 Uiso 1 1 calc R U . . .
H10C H 0.721800 0.620424 0.323197 0.056 Uiso 1 1 calc R U . . .
C8 C 0.75293(11) 0.83724(18) 0.25088(8) 0.0435(5) Uani 1 1 d . . . . .
H8A H 0.708291 0.815156 0.241559 0.065 Uiso 1 1 calc R U . . .
H8B H 0.781707 0.798068 0.227490 0.065 Uiso 1 1 calc R U . . .
H8C H 0.757457 0.918468 0.246249 0.065 Uiso 1 1 calc R U . . .
C9 C 0.86209(9) 0.83066(19) 0.33615(9) 0.0456(5) Uani 1 1 d . . . . .
H9A H 0.870412 0.909270 0.327338 0.068 Uiso 1 1 calc R U . . .
H9B H 0.887802 0.781739 0.314266 0.068 Uiso 1 1 calc R U . . .
H9C H 0.873898 0.817534 0.374103 0.068 Uiso 1 1 calc R U . . .
C14 C 0.64059(11) 0.5416(2) 0.51516(9) 0.0506(5) Uani 1 1 d . . . . .
H14A H 0.683050 0.577229 0.519412 0.076 Uiso 1 1 calc R U . . .
H14B H 0.638104 0.480269 0.541020 0.076 Uiso 1 1 calc R U . . .
H14C H 0.607157 0.597249 0.521417 0.076 Uiso 1 1 calc R U . . .
C5 C 0.78155(11) 1.08989(18) 0.34584(10) 0.0507(5) Uani 1 1 d . . . . .
H5A H 0.818662 1.072248 0.370322 0.076 Uiso 1 1 calc R U . . .
H5B H 0.771139 1.169812 0.348612 0.076 Uiso 1 1 calc R U . . .
H5C H 0.791940 1.072546 0.309067 0.076 Uiso 1 1 calc R U . . .
C7 C 0.64272(11) 1.03820(19) 0.31412(9) 0.0501(5) Uani 1 1 d . . . . .
H7A H 0.653797 1.013447 0.278480 0.075 Uiso 1 1 calc R U . . .
H7B H 0.635338 1.119435 0.313729 0.075 Uiso 1 1 calc R U . . .
H7C H 0.603554 0.999652 0.324047 0.075 Uiso 1 1 calc R U . . .
C15 C 0.69676(13) 0.3892(2) 0.43267(12) 0.0690(8) Uani 1 1 d . . . . .
H15A H 0.689953 0.355661 0.397039 0.104 Uiso 1 1 calc R U . . .
H15B H 0.699412 0.329648 0.459715 0.104 Uiso 1 1 calc R U . . .
H15C H 0.736972 0.432231 0.434501 0.104 Uiso 1 1 calc R U . . .
C12 C 0.48658(9) 0.6002(2) 0.35964(9) 0.0485(5) Uani 1 1 d . . . . .
H12A H 0.472717 0.528726 0.374505 0.073 Uiso 1 1 calc R U . . .
H12B H 0.460544 0.616693 0.326679 0.073 Uiso 1 1 calc R U . . .
H12C H 0.481002 0.660315 0.385699 0.073 Uiso 1 1 calc R U . . .
C13 C 0.58412(12) 0.4613(2) 0.30341(10) 0.0620(7) Uani 1 1 d . . . . .
H13A H 0.629476 0.453419 0.295474 0.093 Uiso 1 1 calc R U . . .
H13B H 0.557603 0.467261 0.269864 0.093 Uiso 1 1 calc R U . . .
H13C H 0.570710 0.395494 0.323425 0.093 Uiso 1 1 calc R U . . .
C11 C 0.58902(11) 0.7119(2) 0.29909(9) 0.0490(5) Uani 1 1 d . . . . .
H11A H 0.592846 0.781067 0.320192 0.074 Uiso 1 1 calc R U . . .
H11B H 0.553130 0.718926 0.272148 0.074 Uiso 1 1 calc R U . . .
H11C H 0.629062 0.698980 0.281253 0.074 Uiso 1 1 calc R U . . .
C16 C 0.55347(13) 0.3957(2) 0.44673(12) 0.0720(8) Uani 1 1 d . . . . .
H16A H 0.516484 0.443461 0.453514 0.108 Uiso 1 1 calc R U . . .
H16B H 0.559100 0.339373 0.475147 0.108 Uiso 1 1 calc R U . . .
H16C H 0.545936 0.357934 0.412150 0.108 Uiso 1 1 calc R U . . .
C2 C 0.46461(13) 1.0993(2) 0.42186(13) 0.0730(8) Uani 1 1 d . . . . .
H2A H 0.474816 1.098987 0.460577 0.109 Uiso 1 1 calc R U . . .
H2B H 0.426058 1.144954 0.413796 0.109 Uiso 1 1 calc R U . . .
H2C H 0.500890 1.131074 0.403673 0.109 Uiso 1 1 calc R U . . .
C4 C 0.39048(13) 0.8778(3) 0.43524(16) 0.0900(11) Uani 1 1 d . . . . .
H4A H 0.388759 0.799762 0.422808 0.135 Uiso 1 1 calc R U . . .
H4B H 0.348011 0.912480 0.428922 0.135 Uiso 1 1 calc R U . . .
H4C H 0.402942 0.879451 0.473587 0.135 Uiso 1 1 calc R U . . .
C3 C 0.43794(17) 0.9425(4) 0.32576(12) 0.1059(14) Uani 1 1 d . . . . .
H3A H 0.473465 0.979696 0.308773 0.159 Uiso 1 1 calc R U . . .
H3B H 0.397120 0.977959 0.313727 0.159 Uiso 1 1 calc R U . . .
H3C H 0.436906 0.862935 0.315839 0.159 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 Cl1 2.7768(4) . ?
Sm1 Cl1 2.7884(4) 7_666 ?
Sm1 Si3 3.3555(5) . ?
Sm1 Si5 3.3662(5) . ?
Sm1 N3 2.2727(14) . ?
Sm1 N2 2.2495(13) . ?
Sm1 N1 2.5360(15) . ?
Si3 N2 1.7225(15) . ?
Si3 C10 1.8837(19) . ?
Si3 C8 1.874(2) . ?
Si3 C9 1.871(2) . ?
Si4 N3 1.7229(15) . ?
Si4 C12 1.879(2) . ?
Si4 C13 1.871(2) . ?
Si4 C11 1.875(2) . ?
Si2 N2 1.7238(14) . ?
Si2 C6 1.872(2) . ?
Si2 C5 1.875(2) . ?
Si2 C7 1.875(2) . ?
Si5 N3 1.7150(15) . ?
Si5 C14 1.876(2) . ?
Si5 C15 1.867(2) . ?
Si5 C16 1.880(2) . ?
Si1 C1 1.9007(19) . ?
Si1 C2 1.831(3) . ?
Si1 C4 1.831(3) . ?
Si1 C3 1.832(3) . ?
N1 C1 1.133(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
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
Cl1 Sm1 Cl1 76.162(12) . 7_666 ?
Cl1 Sm1 Si3 82.506(12) . . ?
Cl1 Sm1 Si3 128.535(13) 7_666 . ?
Cl1 Sm1 Si5 86.342(13) . . ?
Cl1 Sm1 Si5 104.616(14) 7_666 . ?
Si3 Sm1 Si5 120.242(14) . . ?
N3 Sm1 Cl1 126.15(4) . 7_666 ?
N3 Sm1 Cl1 107.53(4) . . ?
N3 Sm1 Si3 104.77(4) . . ?
N3 Sm1 Si5 27.63(4) . . ?
N3 Sm1 N1 82.83(5) . . ?
N2 Sm1 Cl1 110.83(4) . 7_666 ?
N2 Sm1 Cl1 97.94(4) . . ?
N2 Sm1 Si3 27.81(4) . . ?
N2 Sm1 Si5 144.31(4) . . ?
N2 Sm1 N3 121.25(5) . . ?
N2 Sm1 N1 93.56(5) . . ?
N1 Sm1 Cl1 81.22(4) . 7_666 ?
N1 Sm1 Cl1 157.06(4) . . ?
N1 Sm1 Si3 115.27(4) . . ?
N1 Sm1 Si5 95.82(4) . . ?
Sm1 Cl1 Sm1 103.839(12) . 7_666 ?
N2 Si3 Sm1 37.54(5) . . ?
N2 Si3 C10 109.51(8) . . ?
N2 Si3 C8 113.21(9) . . ?
N2 Si3 C9 113.40(9) . . ?
C10 Si3 Sm1 72.74(6) . . ?
C8 Si3 Sm1 133.01(7) . . ?
C8 Si3 C10 106.90(9) . . ?
C9 Si3 Sm1 117.70(7) . . ?
C9 Si3 C10 105.60(10) . . ?
C9 Si3 C8 107.75(10) . . ?
N3 Si4 C12 112.56(9) . . ?
N3 Si4 C13 112.91(10) . . ?
N3 Si4 C11 111.25(8) . . ?
C13 Si4 C12 107.77(11) . . ?
C13 Si4 C11 105.90(12) . . ?
C11 Si4 C12 106.00(11) . . ?
N2 Si2 C6 111.42(8) . . ?
N2 Si2 C5 113.71(9) . . ?
N2 Si2 C7 111.70(9) . . ?
C6 Si2 C5 106.27(11) . . ?
C6 Si2 C7 106.33(10) . . ?
C7 Si2 C5 106.95(10) . . ?
N3 Si5 Sm1 37.93(5) . . ?
N3 Si5 C14 108.78(9) . . ?
N3 Si5 C15 110.86(11) . . ?
N3 Si5 C16 115.90(10) . . ?
C14 Si5 Sm1 76.18(7) . . ?
C14 Si5 C16 105.01(12) . . ?
C15 Si5 Sm1 104.48(9) . . ?
C15 Si5 C14 108.37(12) . . ?
C15 Si5 C16 107.56(13) . . ?
C16 Si5 Sm1 145.49(10) . . ?
C2 Si1 C1 103.07(11) . . ?
C2 Si1 C3 113.93(18) . . ?
C4 Si1 C1 105.05(13) . . ?
C4 Si1 C2 114.81(14) . . ?
C4 Si1 C3 113.64(19) . . ?
C3 Si1 C1 104.72(11) . . ?
Si4 N3 Sm1 124.44(8) . . ?
Si5 N3 Sm1 114.44(7) . . ?
Si5 N3 Si4 120.99(8) . . ?
Si3 N2 Sm1 114.65(7) . . ?
Si3 N2 Si2 120.90(8) . . ?
Si2 N2 Sm1 124.45(7) . . ?
C1 N1 Sm1 167.50(16) . . ?
N1 C1 Si1 177.5(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 . . ?
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 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 . . ?
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 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 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 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 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 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 . . ?

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 Si3 N2 Si2 179.25(14) . . . . ?
Sm1 Si5 N3 Si4 -176.08(14) . . . . ?
C6 Si2 N2 Sm1 22.40(12) . . . . ?
C6 Si2 N2 Si3 -156.77(10) . . . . ?
C10 Si3 N2 Sm1 12.12(10) . . . . ?
C10 Si3 N2 Si2 -168.63(10) . . . . ?
C8 Si3 N2 Sm1 131.29(9) . . . . ?
C8 Si3 N2 Si2 -49.46(12) . . . . ?
C9 Si3 N2 Sm1 -105.54(10) . . . . ?
C9 Si3 N2 Si2 73.71(12) . . . . ?
C14 Si5 N3 Sm1 32.14(11) . . . . ?
C14 Si5 N3 Si4 -143.94(11) . . . . ?
C5 Si2 N2 Sm1 142.46(10) . . . . ?
C5 Si2 N2 Si3 -36.71(13) . . . . ?
C7 Si2 N2 Sm1 -96.37(11) . . . . ?
C7 Si2 N2 Si3 84.46(12) . . . . ?
C15 Si5 N3 Sm1 -86.93(11) . . . . ?
C15 Si5 N3 Si4 96.99(13) . . . . ?
C12 Si4 N3 Sm1 -106.25(11) . . . . ?
C12 Si4 N3 Si5 69.43(13) . . . . ?
C13 Si4 N3 Sm1 131.45(12) . . . . ?
C13 Si4 N3 Si5 -52.87(14) . . . . ?
C11 Si4 N3 Sm1 12.55(13) . . . . ?
C11 Si4 N3 Si5 -171.78(11) . . . . ?
C16 Si5 N3 Sm1 150.12(12) . . . . ?
C16 Si5 N3 Si4 -25.96(16) . . . . ?

_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 1.594
_oxdiff_exptl_absorpt_empirical_full_min 0.763
