#------------------------------------------------------------------------------
#$Date: 2024-04-04 08:43:25 +0300 (Thu, 04 Apr 2024) $
#$Revision: 290777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715667.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_7715667
loop_
_publ_author_name
'Li, Yangjuan'
'Gong, Yu'
_publ_section_title
;
 Formation of
 N,N,N',N'-tetramethylethylenediamine
 via coupling of the two charge reversed C-N bonds of
 Me₃NO in the presence of an Eu(II) bis(trimethylsilyl)amide
 complex.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5342
_journal_page_last               5345
_journal_paper_doi               10.1039/d4dt00061g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H88 N4 O3 Si8 Sm2'
_chemical_formula_sum            'C32 H88 N4 O3 Si8 Sm2'
_chemical_formula_weight         1102.48
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                119.001(3)
_cell_angle_beta                 102.554(2)
_cell_angle_gamma                91.310(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8990(3)
_cell_length_b                   12.0887(3)
_cell_length_c                   12.2407(3)
_cell_measurement_reflns_used    23183
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.8100
_cell_measurement_theta_min      1.9300
_cell_volume                     1361.20(8)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_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_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
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.115
_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_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0276
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5210
_reflns_number_total             5560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00061g2.cif
_cod_data_source_block           yj-670-2_auto
_cod_original_cell_volume        1361.20(7)
_cod_database_code               7715667
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Sm1C1N1Si1O1
_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.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.751
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
