#------------------------------------------------------------------------------
#$Date: 2022-10-19 00:01:28 +0200 (Wed 19 de Oct de 2022) $
#$Revision: 278630 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/08/7130879.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130879
loop_
_publ_author_name
'Li, Yangjuan'
'Gong, Yu'
_publ_section_title
;
 Nitrile formation via dichlorocarbene insertion into the Si-N bond of
 Ln(III) bis(trimethylsilyl)amide complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04538A
_journal_year                    2022
_chemical_formula_moiety         'C32 H90 Cl2 N6 Si10 Sm2'
_chemical_formula_sum            'C32 H90 Cl2 N6 Si10 Sm2'
_chemical_formula_weight         1211.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8019(3)
_cell_length_b                   11.9155(2)
_cell_length_c                   25.0378(4)
_cell_measurement_reflns_used    26827
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      31.0580
_cell_measurement_theta_min      1.9620
_cell_volume                     6195.28(17)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_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_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
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.065
_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_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0201
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7259
_reflns_number_total             8020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04538a2.cif
_cod_data_source_block           yj-657_auto
_cod_database_code               7130879
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Sm1C1N1Si1Cl1H1
_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.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .
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'
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_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_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) . . . . ?
