# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2_carbybnsime3
_database_code_depnum_ccdc_archive 'CCDC 2021947'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H64 N4 Si4 Yb'
_chemical_formula_sum            'C34 H64 N4 Si4 Yb'
_chemical_formula_weight         814.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5992(7)
_cell_length_b                   11.4432(5)
_cell_length_c                   23.1873(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.693(2)
_cell_angle_gamma                90
_cell_volume                     4125.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9673
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      32.79

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.410
_shelx_estimated_absorpt_T_min   0.404
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50815
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.419
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9840
_reflns_number_gt                8684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       APEX3
_computing_cell_refinement       'Saint 8.38a'
_computing_data_reduction        'Saint 8.38a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+5.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9840
_refine_ls_number_parameters     439
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.75115(2) 0.26861(2) 0.36335(2) 0.02049(4) Uani 1 1 d . . . . .
N1 N 0.80020(13) 0.06068(18) 0.46849(8) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.65386(13) 0.05349(17) 0.45465(8) 0.0154(4) Uani 1 1 d . . . . .
N3 N 0.79245(14) 0.24135(17) 0.26934(9) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.70397(15) 0.45290(18) 0.39118(9) 0.0226(5) Uani 1 1 d . . . . .
Si1 Si 0.74257(5) 0.15098(6) 0.21948(3) 0.01892(14) Uani 1 1 d . . . . .
Si2 Si 0.87111(5) 0.33768(6) 0.25655(3) 0.01891(14) Uani 1 1 d . . . . .
Si3 Si 0.61401(5) 0.49056(6) 0.35015(3) 0.02280(15) Uani 1 1 d . . . . .
Si4 Si 0.75594(5) 0.54040(6) 0.44135(3) 0.02702(16) Uani 1 1 d D . . . .
C1 C 0.72755(15) 0.10067(19) 0.44000(9) 0.0146(4) Uani 1 1 d . . . . .
C2 C 0.80383(17) -0.0327(2) 0.51258(11) 0.0248(6) Uani 1 1 d . . . . .
H2A H 0.855264 -0.022143 0.540046 0.030 Uiso 1 1 calc R U . . .
H2B H 0.807913 -0.109891 0.493756 0.030 Uiso 1 1 calc R U . . .
C3 C 0.72327(17) -0.0271(3) 0.54467(11) 0.0264(6) Uani 1 1 d . . . . .
H3A H 0.722368 -0.093200 0.572144 0.032 Uiso 1 1 calc R U . . .
H3B H 0.722397 0.046652 0.566956 0.032 Uiso 1 1 calc R U . . .
C4 C 0.64567(17) -0.0330(2) 0.50149(10) 0.0225(5) Uani 1 1 d . . . . .
H4A H 0.640521 -0.112519 0.484777 0.027 Uiso 1 1 calc R U . . .
H4B H 0.593025 -0.016544 0.521201 0.027 Uiso 1 1 calc R U . . .
C5 C 0.88051(15) 0.1027(2) 0.45039(10) 0.0170(5) Uani 1 1 d . . . . .
C6 C 0.93224(17) 0.1760(2) 0.48726(10) 0.0222(5) Uani 1 1 d . . . . .
C7 C 1.00683(18) 0.2208(2) 0.46691(12) 0.0247(5) Uani 1 1 d . . . . .
H7A H 1.041746 0.271865 0.491096 0.030 Uiso 1 1 calc R U . . .
C8 C 1.03211(16) 0.1937(2) 0.41254(11) 0.0224(5) Uani 1 1 d . . . . .
C9 C 0.98234(16) 0.1152(2) 0.37876(10) 0.0197(5) Uani 1 1 d . . . . .
H9A H 1.000393 0.093136 0.342158 0.024 Uiso 1 1 calc R U . . .
C10 C 0.90682(15) 0.0678(2) 0.39672(10) 0.0171(5) Uani 1 1 d . . . . .
C11 C 0.9105(2) 0.2044(3) 0.54768(12) 0.0374(7) Uani 1 1 d . . . . .
H11A H 0.937576 0.278536 0.559975 0.056 Uiso 1 1 calc R U . . .
H11B H 0.931775 0.141992 0.574058 0.056 Uiso 1 1 calc R U . . .
H11C H 0.847958 0.211066 0.548395 0.056 Uiso 1 1 calc R U . . .
C12 C 1.11084(18) 0.2490(3) 0.39018(14) 0.0309(6) Uani 1 1 d . . . . .
H12A H 1.150637 0.273130 0.422911 0.046 Uiso 1 1 calc R U . . .
H12B H 1.093649 0.317538 0.366641 0.046 Uiso 1 1 calc R U . . .
H12C H 1.139309 0.192317 0.366473 0.046 Uiso 1 1 calc R U . . .
C13 C 0.85771(18) -0.0213(2) 0.35937(11) 0.0243(5) Uani 1 1 d . . . . .
H13A H 0.813655 -0.057503 0.381312 0.036 Uiso 1 1 calc R U . . .
H13B H 0.897393 -0.081461 0.347563 0.036 Uiso 1 1 calc R U . . .
H13C H 0.830129 0.017205 0.324929 0.036 Uiso 1 1 calc R U . . .
C14 C 0.57406(15) 0.0965(2) 0.42706(9) 0.0147(4) Uani 1 1 d . . . . .
C15 C 0.52921(16) 0.0300(2) 0.38362(10) 0.0163(5) Uani 1 1 d . . . . .
C16 C 0.45293(16) 0.0753(2) 0.35749(10) 0.0175(5) Uani 1 1 d . . . . .
H16A H 0.422387 0.031964 0.327498 0.021 Uiso 1 1 calc R U . . .
C17 C 0.41993(15) 0.1821(2) 0.37386(10) 0.0166(4) Uani 1 1 d . . . . .
C18 C 0.46396(16) 0.2422(2) 0.41936(10) 0.0172(5) Uani 1 1 d . . . . .
H18A H 0.440707 0.313437 0.432194 0.021 Uiso 1 1 calc R U . . .
C19 C 0.54072(16) 0.2014(2) 0.44658(9) 0.0164(4) Uani 1 1 d . . . . .
C20 C 0.56100(17) -0.0886(2) 0.36652(11) 0.0218(5) Uani 1 1 d . . . . .
H20A H 0.538304 -0.106449 0.326839 0.033 Uiso 1 1 calc R U . . .
H20B H 0.541321 -0.147952 0.392882 0.033 Uiso 1 1 calc R U . . .
H20C H 0.624002 -0.088317 0.368728 0.033 Uiso 1 1 calc R U . . .
C21 C 0.34045(17) 0.2343(2) 0.34291(11) 0.0217(5) Uani 1 1 d . . . . .
H21A H 0.299871 0.171734 0.330979 0.033 Uiso 1 1 calc R U . . .
H21B H 0.356141 0.276911 0.308665 0.033 Uiso 1 1 calc R U . . .
H21C H 0.313547 0.288085 0.368910 0.033 Uiso 1 1 calc R U . . .
C22 C 0.58640(18) 0.2677(2) 0.49608(11) 0.0227(5) Uani 1 1 d . . . . .
H22A H 0.603791 0.213370 0.527571 0.034 Uiso 1 1 calc R U . . .
H22B H 0.547660 0.326873 0.510014 0.034 Uiso 1 1 calc R U . . .
H22C H 0.637496 0.305937 0.482888 0.034 Uiso 1 1 calc R U . . .
C23 C 0.65631(19) 0.0654(2) 0.25281(12) 0.0283(6) Uani 1 1 d . . . . .
H23A H 0.631348 0.008315 0.224774 0.042 Uiso 1 1 calc R U . . .
H23B H 0.611284 0.118895 0.263723 0.042 Uiso 1 1 calc R U . . .
H23C H 0.681343 0.024567 0.287321 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6891(2) 0.2287(3) 0.15483(13) 0.0358(7) Uani 1 1 d . . . . .
H24A H 0.658198 0.171931 0.129225 0.054 Uiso 1 1 calc R U . . .
H24B H 0.732777 0.268317 0.133849 0.054 Uiso 1 1 calc R U . . .
H24C H 0.648385 0.286541 0.167685 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8153(2) 0.0401(3) 0.18855(15) 0.0416(8) Uani 1 1 d . . . . .
H25A H 0.781265 -0.010976 0.161590 0.062 Uiso 1 1 calc R U . . .
H25B H 0.843430 -0.006822 0.219983 0.062 Uiso 1 1 calc R U . . .
H25C H 0.859054 0.080516 0.167967 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8350(2) 0.4605(3) 0.20615(13) 0.0352(7) Uani 1 1 d . . . . .
H26A H 0.830746 0.432044 0.166151 0.053 Uiso 1 1 calc R U . . .
H26B H 0.876911 0.524380 0.210271 0.053 Uiso 1 1 calc R U . . .
H26C H 0.778700 0.488861 0.215817 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9695(2) 0.2732(3) 0.22705(13) 0.0322(6) Uani 1 1 d . . . . .
H27A H 1.015446 0.331801 0.228648 0.048 Uiso 1 1 calc R U . . .
H27B H 0.955631 0.248986 0.186825 0.048 Uiso 1 1 calc R U . . .
H27C H 0.988728 0.205142 0.250313 0.048 Uiso 1 1 calc R U . . .
C28 C 0.90782(18) 0.4114(2) 0.32685(12) 0.0275(6) Uani 1 1 d . . . . .
H28A H 0.923234 0.351981 0.356342 0.033 Uiso 1 1 calc R U . . .
H28B H 0.861258 0.460251 0.339451 0.033 Uiso 1 1 calc R U . . .
H28C H 0.958091 0.460274 0.321368 0.033 Uiso 1 1 calc R U . . .
C29 C 0.57939(19) 0.3607(2) 0.30402(12) 0.0272(6) Uani 1 1 d . . . . .
H29A H 0.571156 0.293096 0.328922 0.033 Uiso 1 1 calc R U . . .
H29B H 0.623785 0.342730 0.277798 0.033 Uiso 1 1 calc R U . . .
H29C H 0.525215 0.378696 0.281338 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6285(2) 0.6139(2) 0.29845(12) 0.0324(6) Uani 1 1 d . . . . .
H30A H 0.574867 0.626006 0.274057 0.049 Uiso 1 1 calc R U . . .
H30B H 0.674848 0.594695 0.274010 0.049 Uiso 1 1 calc R U . . .
H30C H 0.643188 0.685452 0.320295 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5208(2) 0.5365(3) 0.39194(12) 0.0324(6) Uani 1 1 d . . . . .
H31A H 0.526984 0.619096 0.402569 0.049 Uiso 1 1 calc R U . . .
H31B H 0.520147 0.488987 0.427081 0.049 Uiso 1 1 calc R U . . .
H31C H 0.466793 0.525133 0.367882 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8435(3) 0.4594(4) 0.4824(2) 0.0382(12) Uani 0.771(10) 1 d D U P A 1
H32A H 0.869530 0.508886 0.513552 0.057 Uiso 0.771(10) 1 calc R U P A 1
H32B H 0.887308 0.437619 0.456356 0.057 Uiso 0.771(10) 1 calc R U P A 1
H32C H 0.820095 0.388587 0.498993 0.057 Uiso 0.771(10) 1 calc R U P A 1
C33 C 0.8045(3) 0.6727(3) 0.40755(18) 0.0350(12) Uani 0.771(10) 1 d D U P A 1
H33A H 0.840666 0.715141 0.437129 0.052 Uiso 0.771(10) 1 calc R U P A 1
H33B H 0.758437 0.724152 0.391324 0.052 Uiso 0.771(10) 1 calc R U P A 1
H33C H 0.839659 0.647468 0.376678 0.052 Uiso 0.771(10) 1 calc R U P A 1
C34 C 0.6852(3) 0.6039(5) 0.49507(19) 0.0411(13) Uani 0.771(10) 1 d D U P A 1
H34A H 0.719861 0.652886 0.522732 0.062 Uiso 0.771(10) 1 calc R U P A 1
H34B H 0.658771 0.540555 0.515829 0.062 Uiso 0.771(10) 1 calc R U P A 1
H34C H 0.640117 0.651527 0.474706 0.062 Uiso 0.771(10) 1 calc R U P A 1
C32* C 0.8715(6) 0.4976(17) 0.4637(8) 0.059(6) Uani 0.229(10) 1 d D U P A 2
H32D H 0.891995 0.540868 0.498586 0.089 Uiso 0.229(10) 1 calc R U P A 2
H32E H 0.907700 0.516396 0.432319 0.089 Uiso 0.229(10) 1 calc R U P A 2
H32F H 0.874453 0.413548 0.471602 0.089 Uiso 0.229(10) 1 calc R U P A 2
C33* C 0.7626(15) 0.7022(7) 0.4282(10) 0.083(8) Uani 0.229(10) 1 d D U P A 2
H33D H 0.782100 0.741766 0.464373 0.124 Uiso 0.229(10) 1 calc R U P A 2
H33E H 0.705781 0.731767 0.414121 0.124 Uiso 0.229(10) 1 calc R U P A 2
H33F H 0.803556 0.717281 0.399142 0.124 Uiso 0.229(10) 1 calc R U P A 2
C34* C 0.7057(12) 0.531(2) 0.5130(5) 0.082(8) Uani 0.229(10) 1 d D U P A 2
H34D H 0.730957 0.590531 0.539417 0.123 Uiso 0.229(10) 1 calc R U P A 2
H34E H 0.716709 0.453152 0.529939 0.123 Uiso 0.229(10) 1 calc R U P A 2
H34F H 0.643536 0.543367 0.506570 0.123 Uiso 0.229(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N4 2.342(2) . ?
Yb1 N3 2.344(2) . ?
Yb1 C1 2.664(2) . ?
Yb1 C29 3.095(3) . ?
Yb1 C28 3.114(3) . ?
Yb1 Si3 3.3187(7) . ?
Yb1 Si2 3.3192(7) . ?
Yb1 Si1 3.5897(6) . ?
Yb1 Si4 3.5955(7) . ?
N1 C1 1.344(3) . ?
N1 C5 1.436(3) . ?
N1 C2 1.477(3) . ?
N2 C1 1.339(3) . ?
N2 C14 1.439(3) . ?
N2 C4 1.482(3) . ?
N3 Si1 1.692(2) . ?
N3 Si2 1.694(2) . ?
N4 Si3 1.686(2) . ?
N4 Si4 1.691(2) . ?
Si1 C24 1.879(3) . ?
Si1 C23 1.881(3) . ?
Si1 C25 1.882(3) . ?
Si2 C27 1.882(3) . ?
Si2 C28 1.883(3) . ?
Si2 C26 1.884(3) . ?
Si3 C30 1.877(3) . ?
Si3 C29 1.884(3) . ?
Si3 C31 1.887(3) . ?
Si4 C32 1.849(3) . ?
Si4 C34 1.877(3) . ?
Si4 C33* 1.881(6) . ?
Si4 C33 1.892(3) . ?
Si4 C34* 1.897(6) . ?
Si4 C32* 1.898(6) . ?
C2 C3 1.513(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.400(3) . ?
C5 C6 1.404(4) . ?
C6 C7 1.389(4) . ?
C6 C11 1.504(4) . ?
C7 C8 1.386(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(4) . ?
C8 C12 1.511(4) . ?
C9 C10 1.391(3) . ?
C9 H9A 0.9500 . ?
C10 C13 1.506(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.398(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.509(3) . ?
C16 C17 1.391(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C21 1.504(3) . ?
C18 C19 1.388(3) . ?
C18 H18A 0.9500 . ?
C19 C22 1.506(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32* H32D 0.9800 . ?
C32* H32E 0.9800 . ?
C32* H32F 0.9800 . ?
C33* H33D 0.9800 . ?
C33* H33E 0.9800 . ?
C33* H33F 0.9800 . ?
C34* H34D 0.9800 . ?
C34* H34E 0.9800 . ?
C34* H34F 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
N4 Yb1 N3 119.51(7) . . ?
N4 Yb1 C1 113.72(7) . . ?
N3 Yb1 C1 126.02(7) . . ?
N4 Yb1 C29 62.33(7) . . ?
N3 Yb1 C29 85.74(7) . . ?
C1 Yb1 C29 112.35(7) . . ?
N4 Yb1 C28 82.74(7) . . ?
N3 Yb1 C28 62.32(7) . . ?
C1 Yb1 C28 135.58(7) . . ?
C29 Yb1 C28 111.76(7) . . ?
N4 Yb1 Si3 28.53(6) . . ?
N3 Yb1 Si3 103.90(5) . . ?
C1 Yb1 Si3 119.37(5) . . ?
C29 Yb1 Si3 33.94(5) . . ?
C28 Yb1 Si3 95.03(5) . . ?
N4 Yb1 Si2 101.55(5) . . ?
N3 Yb1 Si2 28.74(5) . . ?
C1 Yb1 Si2 141.89(5) . . ?
C29 Yb1 Si2 96.18(5) . . ?
C28 Yb1 Si2 33.84(5) . . ?
Si3 Yb1 Si2 98.479(17) . . ?
N4 Yb1 Si1 127.24(5) . . ?
N3 Yb1 Si1 22.78(5) . . ?
C1 Yb1 Si1 110.67(5) . . ?
C29 Yb1 Si1 75.49(5) . . ?
C28 Yb1 Si1 85.10(5) . . ?
Si3 Yb1 Si1 103.092(17) . . ?
Si2 Yb1 Si1 51.415(17) . . ?
N4 Yb1 Si4 22.54(6) . . ?
N3 Yb1 Si4 125.94(5) . . ?
C1 Yb1 Si4 106.66(5) . . ?
C29 Yb1 Si4 84.88(5) . . ?
C28 Yb1 Si4 72.45(5) . . ?
Si3 Yb1 Si4 51.032(19) . . ?
Si2 Yb1 Si4 100.343(18) . . ?
Si1 Yb1 Si4 142.138(17) . . ?
C1 N1 C5 117.56(19) . . ?
C1 N1 C2 124.7(2) . . ?
C5 N1 C2 117.37(19) . . ?
C1 N2 C14 118.61(18) . . ?
C1 N2 C4 125.6(2) . . ?
C14 N2 C4 115.50(19) . . ?
Si1 N3 Si2 125.25(13) . . ?
Si1 N3 Yb1 124.80(11) . . ?
Si2 N3 Yb1 109.54(10) . . ?
Si3 N4 Si4 124.55(13) . . ?
Si3 N4 Yb1 109.91(10) . . ?
Si4 N4 Yb1 125.39(12) . . ?
N3 Si1 C24 113.89(12) . . ?
N3 Si1 C23 109.97(11) . . ?
C24 Si1 C23 106.77(14) . . ?
N3 Si1 C25 114.48(13) . . ?
C24 Si1 C25 104.91(16) . . ?
C23 Si1 C25 106.24(15) . . ?
N3 Si1 Yb1 32.42(7) . . ?
C24 Si1 Yb1 122.97(11) . . ?
C23 Si1 Yb1 77.68(9) . . ?
C25 Si1 Yb1 128.97(11) . . ?
N3 Si2 C27 115.63(12) . . ?
N3 Si2 C28 108.26(12) . . ?
C27 Si2 C28 106.92(13) . . ?
N3 Si2 C26 114.22(12) . . ?
C27 Si2 C26 106.15(14) . . ?
C28 Si2 C26 104.91(14) . . ?
N3 Si2 Yb1 41.72(7) . . ?
C27 Si2 Yb1 134.77(10) . . ?
C28 Si2 Yb1 67.09(9) . . ?
C26 Si2 Yb1 118.84(10) . . ?
N4 Si3 C30 114.50(13) . . ?
N4 Si3 C29 107.79(12) . . ?
C30 Si3 C29 105.93(13) . . ?
N4 Si3 C31 114.98(12) . . ?
C30 Si3 C31 104.86(14) . . ?
C29 Si3 C31 108.30(14) . . ?
N4 Si3 Yb1 41.56(7) . . ?
C30 Si3 Yb1 121.61(10) . . ?
C29 Si3 Yb1 66.51(9) . . ?
C31 Si3 Yb1 133.14(9) . . ?
N4 Si4 C32 110.45(17) . . ?
N4 Si4 C34 114.29(17) . . ?
C32 Si4 C34 107.6(2) . . ?
N4 Si4 C33* 120.1(6) . . ?
N4 Si4 C33 112.01(15) . . ?
C32 Si4 C33 108.1(2) . . ?
C34 Si4 C33 104.01(19) . . ?
N4 Si4 C34* 111.0(5) . . ?
C33* Si4 C34* 103.4(5) . . ?
N4 Si4 C32* 115.2(5) . . ?
C33* Si4 C32* 103.5(5) . . ?
C34* Si4 C32* 101.4(5) . . ?
N4 Si4 Yb1 32.07(8) . . ?
C32 Si4 Yb1 78.99(15) . . ?
C34 Si4 Yb1 132.83(16) . . ?
C33* Si4 Yb1 140.3(7) . . ?
C33 Si4 Yb1 118.46(14) . . ?
C34* Si4 Yb1 113.4(6) . . ?
C32* Si4 Yb1 83.9(5) . . ?
N2 C1 N1 116.41(19) . . ?
N2 C1 Yb1 128.96(15) . . ?
N1 C1 Yb1 114.61(15) . . ?
N1 C2 C3 108.9(2) . . ?
N1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C2 109.0(2) . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C3 110.1(2) . . ?
N2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 121.0(2) . . ?
C10 C5 N1 119.3(2) . . ?
C6 C5 N1 119.6(2) . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 C11 119.7(3) . . ?
C5 C6 C11 122.3(2) . . ?
C8 C7 C6 122.3(2) . . ?
C8 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 C12 121.2(3) . . ?
C9 C8 C12 120.7(2) . . ?
C8 C9 C10 122.1(2) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C9 C10 C5 118.2(2) . . ?
C9 C10 C13 119.7(2) . . ?
C5 C10 C13 122.1(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 121.4(2) . . ?
C19 C14 N2 118.7(2) . . ?
C15 C14 N2 119.8(2) . . ?
C16 C15 C14 118.0(2) . . ?
C16 C15 C20 120.6(2) . . ?
C14 C15 C20 121.4(2) . . ?
C15 C16 C17 122.1(2) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C18 118.0(2) . . ?
C16 C17 C21 121.8(2) . . ?
C18 C17 C21 120.1(2) . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
C18 C19 C14 118.1(2) . . ?
C18 C19 C22 120.9(2) . . ?
C14 C19 C22 120.9(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 Yb1 79.07(9) . . ?
Si2 C28 H28A 109.5 . . ?
Yb1 C28 H28A 66.4 . . ?
Si2 C28 H28B 109.5 . . ?
Yb1 C28 H28B 66.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
Yb1 C28 H28C 171.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 Yb1 79.55(10) . . ?
Si3 C29 H29A 109.5 . . ?
Yb1 C29 H29A 67.7 . . ?
Si3 C29 H29B 109.5 . . ?
Yb1 C29 H29B 64.8 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
Yb1 C29 H29C 170.8 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C32* H32D 109.5 . . ?
Si4 C32* H32E 109.5 . . ?
H32D C32* H32E 109.5 . . ?
Si4 C32* H32F 109.5 . . ?
H32D C32* H32F 109.5 . . ?
H32E C32* H32F 109.5 . . ?
Si4 C33* H33D 109.5 . . ?
Si4 C33* H33E 109.5 . . ?
H33D C33* H33E 109.5 . . ?
Si4 C33* H33F 109.5 . . ?
H33D C33* H33F 109.5 . . ?
H33E C33* H33F 109.5 . . ?
Si4 C34* H34D 109.5 . . ?
Si4 C34* H34E 109.5 . . ?
H34D C34* H34E 109.5 . . ?
Si4 C34* H34F 109.5 . . ?
H34D C34* H34F 109.5 . . ?
H34E C34* H34F 109.5 . . ?

_refine_diff_density_max         1.625
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_1_carbsmnsime3
_database_code_depnum_ccdc_archive 'CCDC 2021948'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H64 N4 Si4 Sm'
_chemical_formula_sum            'C34 H64 N4 Si4 Sm'
_chemical_formula_weight         791.60

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5699(3)
_cell_length_b                   11.4700(2)
_cell_length_c                   23.5397(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.580(2)
_cell_angle_gamma                90
_cell_volume                     4190.45(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18825
_cell_measurement_theta_min      3.3020
_cell_measurement_theta_max      28.9950

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.830
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.542
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.38.46. Numerical absorption correction based on gaussian
integration over a multifaceted crystal model. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67548
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.152
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9885
_reflns_number_gt                7856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis Pro 1.171.38.46'
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+10.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9885
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75827(2) 0.27181(2) 0.36189(2) 0.01974(6) Uani 1 1 d . . . . .
N1 N 0.80028(18) 0.0548(2) 0.46907(13) 0.0172(6) Uani 1 1 d . . . . .
N2 N 0.65362(18) 0.0510(2) 0.45638(13) 0.0165(6) Uani 1 1 d . . . . .
N3 N 0.7968(2) 0.2481(2) 0.26296(13) 0.0204(7) Uani 1 1 d . . . . .
N4 N 0.7046(2) 0.4633(3) 0.38821(13) 0.0215(7) Uani 1 1 d . . . . .
Si1 Si 0.74489(7) 0.15569(9) 0.21620(4) 0.0213(2) Uani 1 1 d . . . . .
Si2 Si 0.87433(6) 0.34534(9) 0.24965(5) 0.0205(2) Uani 1 1 d . . . . .
Si3 Si 0.61385(7) 0.50033(9) 0.34770(5) 0.0221(2) Uani 1 1 d . . . . .
Si4 Si 0.75918(7) 0.54765(9) 0.43739(5) 0.0251(2) Uani 1 1 d . . . . .
C1 C 0.7278(2) 0.0973(3) 0.44148(14) 0.0144(7) Uani 1 1 d . . . . .
C2 C 0.8036(2) -0.0394(3) 0.51164(17) 0.0229(8) Uani 1 1 d . . . . .
H2A H 0.855333 -0.030271 0.538606 0.027 Uiso 1 1 calc R U . . .
H2B H 0.807048 -0.115936 0.492512 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7227(2) -0.0334(3) 0.54357(16) 0.0243(8) Uani 1 1 d . . . . .
H3A H 0.721395 -0.099999 0.570232 0.029 Uiso 1 1 calc R U . . .
H3B H 0.722685 0.039575 0.566049 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6440(2) -0.0369(3) 0.50142(16) 0.0223(8) Uani 1 1 d . . . . .
H4A H 0.637782 -0.115531 0.484214 0.027 Uiso 1 1 calc R U . . .
H4B H 0.591615 -0.020095 0.521247 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8806(2) 0.0991(3) 0.45061(16) 0.0181(7) Uani 1 1 d . . . . .
C6 C 0.9323(2) 0.1716(3) 0.48764(16) 0.0224(8) Uani 1 1 d . . . . .
C7 C 1.0055(2) 0.2216(3) 0.46673(17) 0.0249(8) Uani 1 1 d . . . . .
H7A H 1.040702 0.271474 0.490939 0.030 Uiso 1 1 calc R U . . .
C8 C 1.0282(2) 0.2009(3) 0.41182(18) 0.0243(8) Uani 1 1 d . . . . .
C9 C 0.9776(2) 0.1252(3) 0.37747(17) 0.0221(8) Uani 1 1 d . . . . .
H9A H 0.993399 0.109079 0.340108 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9038(2) 0.0717(3) 0.39622(16) 0.0191(7) Uani 1 1 d . . . . .
C11 C 0.9113(3) 0.1978(4) 0.54765(17) 0.0321(10) Uani 1 1 d . . . . .
H11A H 0.941320 0.268890 0.561024 0.048 Uiso 1 1 calc R U . . .
H11B H 0.929809 0.132496 0.572557 0.048 Uiso 1 1 calc R U . . .
H11C H 0.848963 0.208904 0.548425 0.048 Uiso 1 1 calc R U . . .
C12 C 1.1057(2) 0.2598(4) 0.3893(2) 0.0331(10) Uani 1 1 d . . . . .
H12A H 1.143457 0.290014 0.421228 0.050 Uiso 1 1 calc R U . . .
H12B H 1.086408 0.324343 0.364111 0.050 Uiso 1 1 calc R U . . .
H12C H 1.137502 0.203172 0.367849 0.050 Uiso 1 1 calc R U . . .
C13 C 0.8546(2) -0.0152(3) 0.35823(17) 0.0252(8) Uani 1 1 d . . . . .
H13A H 0.796093 -0.023381 0.370199 0.038 Uiso 1 1 calc R U . . .
H13B H 0.883919 -0.090823 0.361094 0.038 Uiso 1 1 calc R U . . .
H13C H 0.851940 0.012198 0.318692 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5741(2) 0.0967(3) 0.42875(15) 0.0158(7) Uani 1 1 d . . . . .
C15 C 0.5289(2) 0.0327(3) 0.38523(15) 0.0172(7) Uani 1 1 d . . . . .
C16 C 0.4535(2) 0.0807(3) 0.35923(16) 0.0187(7) Uani 1 1 d . . . . .
H16A H 0.422673 0.038908 0.329291 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4218(2) 0.1879(3) 0.37567(15) 0.0189(7) Uani 1 1 d . . . . .
C18 C 0.4664(2) 0.2465(3) 0.42042(15) 0.0194(7) Uani 1 1 d . . . . .
H18A H 0.444245 0.318499 0.432913 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5429(2) 0.2030(3) 0.44772(15) 0.0171(7) Uani 1 1 d . . . . .
C20 C 0.5595(2) -0.0849(3) 0.36717(17) 0.0244(8) Uani 1 1 d . . . . .
H20A H 0.535353 -0.101670 0.328295 0.037 Uiso 1 1 calc R U . . .
H20B H 0.540486 -0.144722 0.393145 0.037 Uiso 1 1 calc R U . . .
H20C H 0.622526 -0.085076 0.368299 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3426(2) 0.2425(3) 0.34484(16) 0.0237(8) Uani 1 1 d . . . . .
H21A H 0.301682 0.181066 0.332146 0.036 Uiso 1 1 calc R U . . .
H21B H 0.359389 0.286178 0.311718 0.036 Uiso 1 1 calc R U . . .
H21C H 0.315432 0.295456 0.370728 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5893(2) 0.2689(3) 0.49646(16) 0.0247(8) Uani 1 1 d . . . . .
H22A H 0.606514 0.214590 0.527440 0.037 Uiso 1 1 calc R U . . .
H22B H 0.550910 0.328409 0.510286 0.037 Uiso 1 1 calc R U . . .
H22C H 0.640647 0.306462 0.483293 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6592(3) 0.0731(4) 0.25177(18) 0.0291(9) Uani 1 1 d . . . . .
H23A H 0.634632 0.012745 0.225880 0.044 Uiso 1 1 calc R U . . .
H23B H 0.613616 0.127137 0.261144 0.044 Uiso 1 1 calc R U . . .
H23C H 0.684755 0.036671 0.286784 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6890(3) 0.2314(4) 0.15277(18) 0.0392(11) Uani 1 1 d . . . . .
H24A H 0.659100 0.173675 0.127708 0.059 Uiso 1 1 calc R U . . .
H24B H 0.731693 0.272761 0.131859 0.059 Uiso 1 1 calc R U . . .
H24C H 0.647175 0.287382 0.165683 0.059 Uiso 1 1 calc R U . . .
C25 C 0.8155(3) 0.0427(4) 0.1852(2) 0.0442(12) Uani 1 1 d . . . . .
H25A H 0.780413 -0.006557 0.158428 0.066 Uiso 1 1 calc R U . . .
H25B H 0.842543 -0.005667 0.215965 0.066 Uiso 1 1 calc R U . . .
H25C H 0.860265 0.081568 0.165146 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8363(3) 0.4643(4) 0.19818(19) 0.0347(10) Uani 1 1 d . . . . .
H26A H 0.831918 0.433379 0.159250 0.052 Uiso 1 1 calc R U . . .
H26B H 0.877638 0.528937 0.200974 0.052 Uiso 1 1 calc R U . . .
H26C H 0.779751 0.492380 0.207606 0.052 Uiso 1 1 calc R U . . .
C27 C 0.9743(3) 0.2810(4) 0.22169(19) 0.0343(10) Uani 1 1 d . . . . .
H27A H 1.018864 0.341297 0.221111 0.051 Uiso 1 1 calc R U . . .
H27B H 0.960520 0.251558 0.182956 0.051 Uiso 1 1 calc R U . . .
H27C H 0.995496 0.216855 0.246481 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9102(2) 0.4237(3) 0.31779(18) 0.0271(9) Uani 1 1 d . . . . .
H28A H 0.928845 0.366596 0.347198 0.032 Uiso 1 1 calc R U . . .
H28B H 0.862194 0.469542 0.330466 0.032 Uiso 1 1 calc R U . . .
H28C H 0.958328 0.475765 0.311146 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5788(3) 0.3700(3) 0.30196(17) 0.0275(9) Uani 1 1 d . . . . .
H29A H 0.570354 0.302588 0.326483 0.033 Uiso 1 1 calc R U . . .
H29B H 0.623374 0.351873 0.276150 0.033 Uiso 1 1 calc R U . . .
H29C H 0.524675 0.388132 0.279602 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6283(3) 0.6232(4) 0.29649(18) 0.0322(10) Uani 1 1 d . . . . .
H30A H 0.575256 0.633422 0.271668 0.048 Uiso 1 1 calc R U . . .
H30B H 0.676051 0.605029 0.273243 0.048 Uiso 1 1 calc R U . . .
H30C H 0.641172 0.695299 0.317859 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5212(3) 0.5444(4) 0.38970(19) 0.0320(10) Uani 1 1 d . . . . .
H31A H 0.525776 0.627620 0.398981 0.048 Uiso 1 1 calc R U . . .
H31B H 0.522774 0.498915 0.424996 0.048 Uiso 1 1 calc R U . . .
H31C H 0.466728 0.529785 0.366989 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8496(3) 0.4614(4) 0.4741(2) 0.0453(13) Uani 1 1 d . . . . .
H32A H 0.876579 0.506640 0.505977 0.068 Uiso 1 1 calc R U . . .
H32B H 0.892527 0.444074 0.446970 0.068 Uiso 1 1 calc R U . . .
H32C H 0.826999 0.388222 0.488394 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8078(3) 0.6819(4) 0.4069(2) 0.0405(11) Uani 1 1 d . . . . .
H33A H 0.846364 0.719599 0.436333 0.061 Uiso 1 1 calc R U . . .
H33B H 0.761813 0.736207 0.393805 0.061 Uiso 1 1 calc R U . . .
H33C H 0.840582 0.659862 0.374708 0.061 Uiso 1 1 calc R U . . .
C34 C 0.6931(3) 0.6026(4) 0.4950(2) 0.0438(12) Uani 1 1 d . . . . .
H34A H 0.729373 0.649855 0.522040 0.066 Uiso 1 1 calc R U . . .
H34B H 0.669768 0.536271 0.515100 0.066 Uiso 1 1 calc R U . . .
H34C H 0.645490 0.650316 0.478073 0.066 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 N4 2.448(3) . ?
Sm1 N3 2.466(3) . ?
Sm1 C1 2.807(3) . ?
Sm1 Si2 3.4235(10) . ?
Sm1 Si3 3.4522(10) . ?
N1 C1 1.347(4) . ?
N1 C5 1.449(4) . ?
N1 C2 1.472(4) . ?
N2 C1 1.344(4) . ?
N2 C14 1.450(4) . ?
N2 C4 1.479(4) . ?
N3 Si1 1.687(3) . ?
N3 Si2 1.692(3) . ?
N4 Si4 1.685(3) . ?
N4 Si3 1.694(3) . ?
Si1 C24 1.880(4) . ?
Si1 C25 1.883(4) . ?
Si1 C23 1.886(4) . ?
Si2 C28 1.884(4) . ?
Si2 C27 1.888(4) . ?
Si2 C26 1.888(4) . ?
Si3 C30 1.880(4) . ?
Si3 C31 1.882(4) . ?
Si3 C29 1.897(4) . ?
Si4 C32 1.874(4) . ?
Si4 C34 1.877(5) . ?
Si4 C33 1.884(5) . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.394(5) . ?
C5 C6 1.409(5) . ?
C6 C7 1.400(5) . ?
C6 C11 1.505(5) . ?
C7 C8 1.388(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(5) . ?
C8 C12 1.515(5) . ?
C9 C10 1.405(5) . ?
C9 H9A 0.9500 . ?
C10 C13 1.506(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.399(5) . ?
C14 C15 1.403(5) . ?
C15 C16 1.393(5) . ?
C15 C20 1.504(5) . ?
C16 C17 1.391(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(5) . ?
C17 C21 1.516(5) . ?
C18 C19 1.399(5) . ?
C18 H18A 0.9500 . ?
C19 C22 1.509(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N4 Sm1 N3 116.87(10) . . ?
N4 Sm1 C1 113.06(10) . . ?
N3 Sm1 C1 128.18(9) . . ?
N4 Sm1 Si2 100.73(7) . . ?
N3 Sm1 Si2 27.77(7) . . ?
C1 Sm1 Si2 144.91(7) . . ?
N4 Sm1 Si3 27.14(8) . . ?
N3 Sm1 Si3 101.43(7) . . ?
C1 Sm1 Si3 117.55(7) . . ?
Si2 Sm1 Si3 96.78(3) . . ?
C1 N1 C5 116.0(3) . . ?
C1 N1 C2 125.2(3) . . ?
C5 N1 C2 118.5(3) . . ?
C1 N2 C14 117.5(3) . . ?
C1 N2 C4 126.5(3) . . ?
C14 N2 C4 115.8(3) . . ?
Si1 N3 Si2 127.24(18) . . ?
Si1 N3 Sm1 123.09(15) . . ?
Si2 N3 Sm1 109.45(14) . . ?
Si4 N4 Si3 126.53(18) . . ?
Si4 N4 Sm1 121.67(16) . . ?
Si3 N4 Sm1 111.63(15) . . ?
N3 Si1 C24 113.28(18) . . ?
N3 Si1 C25 114.90(19) . . ?
C24 Si1 C25 104.9(2) . . ?
N3 Si1 C23 110.15(17) . . ?
C24 Si1 C23 106.61(19) . . ?
C25 Si1 C23 106.4(2) . . ?
N3 Si2 C28 108.94(17) . . ?
N3 Si2 C27 115.31(18) . . ?
C28 Si2 C27 106.64(19) . . ?
N3 Si2 C26 113.82(18) . . ?
C28 Si2 C26 104.94(19) . . ?
C27 Si2 C26 106.5(2) . . ?
N3 Si2 Sm1 42.78(10) . . ?
C28 Si2 Sm1 66.39(12) . . ?
C27 Si2 Sm1 132.34(14) . . ?
C26 Si2 Sm1 121.04(15) . . ?
N4 Si3 C30 114.30(18) . . ?
N4 Si3 C31 114.29(18) . . ?
C30 Si3 C31 105.7(2) . . ?
N4 Si3 C29 108.13(17) . . ?
C30 Si3 C29 105.70(19) . . ?
C31 Si3 C29 108.20(19) . . ?
N4 Si3 Sm1 41.23(10) . . ?
C30 Si3 Sm1 121.39(14) . . ?
C31 Si3 Sm1 132.38(14) . . ?
C29 Si3 Sm1 67.17(13) . . ?
N4 Si4 C32 109.42(18) . . ?
N4 Si4 C34 114.42(19) . . ?
C32 Si4 C34 106.2(2) . . ?
N4 Si4 C33 113.80(18) . . ?
C32 Si4 C33 107.3(2) . . ?
C34 Si4 C33 105.2(2) . . ?
N2 C1 N1 115.8(3) . . ?
N2 C1 Sm1 130.6(2) . . ?
N1 C1 Sm1 113.6(2) . . ?
N1 C2 C3 108.5(3) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C2 109.5(3) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 109.1(3) . . ?
N2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C10 C5 C6 121.6(3) . . ?
C10 C5 N1 119.3(3) . . ?
C6 C5 N1 119.0(3) . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 C11 119.5(4) . . ?
C5 C6 C11 122.8(3) . . ?
C8 C7 C6 122.2(4) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C12 120.4(4) . . ?
C7 C8 C12 121.3(4) . . ?
C8 C9 C10 122.1(4) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C5 C10 C9 117.9(3) . . ?
C5 C10 C13 122.6(3) . . ?
C9 C10 C13 119.5(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 121.5(3) . . ?
C19 C14 N2 118.5(3) . . ?
C15 C14 N2 120.0(3) . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C20 120.4(3) . . ?
C14 C15 C20 121.6(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 C21 120.1(3) . . ?
C16 C17 C21 121.6(3) . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C14 C19 C18 118.0(3) . . ?
C14 C19 C22 121.4(3) . . ?
C18 C19 C22 120.6(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.107

