# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_s17msh46
_database_code_depnum_ccdc_archive 'CCDC 1562735'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_audit_creation_date             2017-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H36 N2 Si'
_chemical_formula_sum            'C28 H36 N2 Si'
_chemical_formula_weight         428.68
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2680(3)
_cell_length_b                   15.1828(3)
_cell_length_c                   13.2770(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.900(3)
_cell_angle_gamma                90
_cell_volume                     2530.39(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5440
_cell_measurement_theta_min      4.5700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.057
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.635
_diffrn_reflns_theta_min         4.094
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4398
_reflns_number_total             5081
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1111P)²+1.8455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2308
_refine_special_details          
;
Resolution of the electron density in s17msh46 involved modelling 
the 66:34 disorder over two proximate positions, that pertained to 
atoms Si1, N1, N2, C1-C7 and C20-C28. To assist convergence, the 
disordered aromatic rings were treated as rigid hexagons and ADP 
restraints were also included (on merit) for fractional occupancy 
atoms. Distance similarity restraints  were also applied to 
chemically similar C-C, C-N, Si-N and Si-C metrics in the model. 
The hydrogen atoms attached to the silicon centres were located 
and refined without any restraints. The disorder ratio in the 
solid state reflects the isomer ratio evident in the 1H NMR of this compound.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C11 \\sim N2A-C11 \\sim N1A-C20A \\sim N1-C20
 with sigma of 0.005
 N1A-C8A \\sim N1-C8 \\sim N2A-C10A \\sim N2-C10
 with sigma of 0.005
 C9A-C8A \\sim C9-C8 \\sim C9-C10 \\sim C9A-C10A
 with sigma of 0.005
 Si1A-N1A \\sim Si1-N2
 with sigma of 0.005
 N2A-C1A \\sim N1-C1
 with sigma of 0.005
 Si1A-C1A \\sim Si1-C1
 with sigma of 0.005
 C28A-C25A \\sim C28-C25
 with sigma of 0.005
 C26-C21 \\sim C26A-C21A \\sim C27-C23 \\sim C27A-C23A
 with sigma of 0.005
 C9-C8 \\sim C9A-C8A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim
C27A \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(C10A) = Uanis(C10)
Uanis(C9A) = Uanis(C9)
Uanis(C8) = Uanis(C8A)
Uanis(N1) = Uanis(N1A)
Uanis(N2) = Uanis(N2A)
Uanis(C1) = Uanis(C1A)
4. Others
 Fixed Sof: Si1(0.66) H1A(0.66) H1B(0.66) Si1A(0.34) H1AA(0.34) N1A(0.34)
 N2A(0.34) C1A(0.34) H1AB(0.34) H1AC(0.34) C2A(0.34) C3A(0.34) H3A(0.34)
 C4A(0.34) H4A(0.34) C5A(0.34) H5A(0.34) C6A(0.34) H6A(0.34) C7A(0.34)
 H7A(0.34) C8A(0.34) H8AA(0.34) H8AB(0.34) C9A(0.34) H9AA(0.34) H9AB(0.34)
 C10A(0.34) H10A(0.34) H10B(0.34) C20A(0.34) C21A(0.34) C22A(0.34) H22A(0.34)
 C23A(0.34) C24A(0.34) H24A(0.34) C25A(0.34) C26A(0.34) H26A(0.34) H26B(0.34)
 H26C(0.34) C27A(0.34) H27A(0.34) H27B(0.34) H27C(0.34) C28A(0.34) H28A(0.34)
 H28B(0.34) H28C(0.34) N1(0.66) N2(0.66) C9(0.66) H9A(0.66) H9B(0.66) C20(0.66)
 C21(0.66) C22(0.66) H22(0.66) C23(0.66) C24(0.66) H24(0.66) C25(0.66)
 C26(0.66) H26D(0.66) H26E(0.66) H26F(0.66) C1(0.66) H1(0.66) C8(0.66)
 H8A(0.66) H8B(0.66) C2(0.66) C7(0.66) H7(0.66) C6(0.66) H6(0.66) C5(0.66)
 H5(0.66) C4(0.66) H4(0.66) C3(0.66) H3(0.66) C10(0.66) H10C(0.66) H10D(0.66)
 C27(0.66) H27D(0.66) H27E(0.66) H27F(0.66) C28(0.66) H28D(0.66) H28E(0.66)
 H28F(0.66)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AB,H1AC), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C9(H9A,H9B),
 C8(H8A,H8B), C10(H10C,H10D)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
 C22A(H22A), C24A(H24A), C22(H22), C24(H24), C7(H7), C6(H6), C5(H5), C4(H4),
 C3(H3)
5.d Fitted hexagon refined as free rotating group:
 C2A(C3A,C4A,C5A,C6A,C7A), C20A(C21A,C22A,C23A,C24A,C25A), C20(C21,C22,C23,C24,
 C25), C2(C7,C6,C5,C4,C3)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26A(H26A,H26B,
 H26C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C26(H26D,H26E,H26F),
 C27(H27D,H27E,H27F), C28(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.01193(9) 0.22986(8) 0.03293(8) 0.0464(3) Uani 0.66 1 d D . P A 1
H1A H -0.036(4) 0.160(3) 0.066(4) 0.059(13) Uiso 0.66 1 d . . P B 1
H1B H 0.089(4) 0.259(3) 0.117(4) 0.056(12) Uiso 0.66 1 d . . P C 1
Si1A Si -0.09297(16) 0.25081(15) 0.00894(17) 0.0504(5) Uani 0.34 1 d D . P D 2
H1AA H -0.113(9) 0.163(7) 0.025(9) 0.08(3) Uiso 0.34 1 d . . P E 2
N1A N -0.1809(13) 0.2803(16) -0.1154(8) 0.0434(17) Uani 0.34 1 d D . P D 2
N2A N 0.0829(4) 0.2063(12) -0.0451(6) 0.0480(6) Uani 0.34 1 d D . P D 2
C11 C 0.19627(19) 0.19302(17) -0.01449(19) 0.0466(6) Uani 1 1 d D . . . .
C12 C 0.2373(2) 0.11054(18) 0.0255(2) 0.0495(6) Uani 1 1 d . . . . .
C13 C 0.3468(2) 0.0973(2) 0.0550(2) 0.0560(7) Uani 1 1 d . . . . .
H13 H 0.3754 0.0414 0.0817 0.067 Uiso 1 1 calc R . . . .
C14 C 0.4155(2) 0.1642(3) 0.0464(2) 0.0635(8) Uani 1 1 d . . . . .
C15 C 0.3727(3) 0.2447(2) 0.0088(3) 0.0645(8) Uani 1 1 d . . . . .
H15 H 0.4191 0.2910 0.0039 0.077 Uiso 1 1 calc R . . . .
C16 C 0.2638(3) 0.26093(19) -0.0223(2) 0.0576(7) Uani 1 1 d . . . . .
C17 C 0.1643(3) 0.0383(2) 0.0384(3) 0.0653(8) Uani 1 1 d . . . . .
H17A H 0.1372 0.0534 0.0967 0.098 Uiso 1 1 calc GR . . . .
H17B H 0.2038 -0.0172 0.0547 0.098 Uiso 1 1 calc GR . . . .
H17C H 0.1044 0.0320 -0.0278 0.098 Uiso 1 1 calc GR . . . .
C18 C 0.5340(3) 0.1473(3) 0.0786(3) 0.0894(12) Uani 1 1 d . . . . .
H18A H 0.5638 0.1445 0.1564 0.134 Uiso 1 1 calc GR . . . .
H18B H 0.5682 0.1953 0.0523 0.134 Uiso 1 1 calc GR . . . .
H18C H 0.5468 0.0914 0.0479 0.134 Uiso 1 1 calc GR . . . .
C19 C 0.2207(4) 0.3502(2) -0.0646(3) 0.0843(11) Uani 1 1 d . . . . .
H19A H 0.1919 0.3480 -0.1425 0.126 Uiso 1 1 calc GR . . . .
H19B H 0.2782 0.3938 -0.0429 0.126 Uiso 1 1 calc GR . . . .
H19C H 0.1641 0.3669 -0.0358 0.126 Uiso 1 1 calc GR . . . .
C1A C 0.0512(4) 0.2635(5) 0.0299(5) 0.0380(7) Uani 0.34 1 d D . P D 2
H1AB H 0.0670 0.3258 0.0184 0.046 Uiso 0.34 1 calc R . P D 2
H1AC H 0.0926 0.2474 0.1040 0.046 Uiso 0.34 1 calc R . P D 2
C2A C -0.1267(10) 0.3217(7) 0.1087(7) 0.075(4) Uani 0.34 1 d . U P D 2
C3A C -0.1964(8) 0.2966(6) 0.1623(9) 0.084(3) Uani 0.34 1 d G U P D 2
H3A H -0.2311 0.2410 0.1479 0.101 Uiso 0.34 1 calc R . P D 2
C4A C -0.2152(8) 0.3527(8) 0.2370(8) 0.084(4) Uani 0.34 1 d G U P D 2
H4A H -0.2628 0.3355 0.2736 0.101 Uiso 0.34 1 calc R . P D 2
C5A C -0.1643(10) 0.4339(7) 0.2581(7) 0.083(4) Uani 0.34 1 d G U P D 2
H5A H -0.1772 0.4722 0.3091 0.100 Uiso 0.34 1 calc R . P D 2
C6A C -0.0947(10) 0.4590(6) 0.2045(10) 0.082(4) Uani 0.34 1 d G U P D 2
H6A H -0.0599 0.5145 0.2189 0.098 Uiso 0.34 1 calc R . P D 2
C7A C -0.0759(9) 0.4029(8) 0.1298(10) 0.080(4) Uani 0.34 1 d G U P D 2
H7A H -0.0282 0.4201 0.0932 0.095 Uiso 0.34 1 calc R . P D 2
C8A C -0.1534(17) 0.2513(15) -0.2091(15) 0.065(2) Uani 0.34 1 d D . P D 2
H8AA H -0.1516 0.3058 -0.2494 0.078 Uiso 0.34 1 calc R . P D 2
H8AB H -0.2162 0.2177 -0.2532 0.078 Uiso 0.34 1 calc R . P D 2
C9A C -0.0582(8) 0.1984(11) -0.2120(11) 0.0595(14) Uani 0.34 1 d D . P D 2
H9AA H -0.0611 0.1400 -0.1800 0.071 Uiso 0.34 1 calc R . P D 2
H9AB H -0.0640 0.1886 -0.2874 0.071 Uiso 0.34 1 calc R . P D 2
C10A C 0.0491(7) 0.2389(7) -0.1557(7) 0.0590(10) Uani 0.34 1 d D . P D 2
H10A H 0.1012 0.2214 -0.1911 0.071 Uiso 0.34 1 calc R . P D 2
H10B H 0.0437 0.3040 -0.1569 0.071 Uiso 0.34 1 calc R . P D 2
C20A C -0.2720(7) 0.3373(9) -0.1322(13) 0.050(4) Uani 0.34 1 d D U P D 2
C21A C -0.3661(9) 0.2918(6) -0.1441(13) 0.063(3) Uani 0.34 1 d DG U P D 2
C22A C -0.4609(7) 0.3378(7) -0.1620(13) 0.071(4) Uani 0.34 1 d G U P D 2
H22A H -0.5253 0.3067 -0.1702 0.085 Uiso 0.34 1 calc R . P D 2
C23A C -0.4616(7) 0.4292(7) -0.1680(11) 0.087(4) Uani 0.34 1 d DG U P D 2
C24A C -0.3675(9) 0.4746(6) -0.1561(11) 0.086(4) Uani 0.34 1 d G U P D 2
H24A H -0.3680 0.5371 -0.1601 0.103 Uiso 0.34 1 calc R . P D 2
C25A C -0.2727(7) 0.4287(9) -0.1382(12) 0.064(3) Uani 0.34 1 d DG U P D 2
C26A C -0.365(2) 0.1920(7) -0.154(2) 0.069(4) Uani 0.34 1 d D U P D 2
H26A H -0.3636 0.1759 -0.2247 0.103 Uiso 0.34 1 calc GR . P D 2
H26B H -0.4283 0.1673 -0.1422 0.103 Uiso 0.34 1 calc GR . P D 2
H26C H -0.3008 0.1686 -0.0998 0.103 Uiso 0.34 1 calc GR . P D 2
C27A C -0.5650(9) 0.4781(11) -0.1782(16) 0.105(4) Uani 0.34 1 d D U P D 2
H27A H -0.6248 0.4366 -0.1997 0.157 Uiso 0.34 1 calc GR . P D 2
H27B H -0.5761 0.5245 -0.2320 0.157 Uiso 0.34 1 calc GR . P D 2
H27C H -0.5604 0.5045 -0.1095 0.157 Uiso 0.34 1 calc GR . P D 2
C28A C -0.1736(10) 0.4793(14) -0.1365(18) 0.075(5) Uani 0.34 1 d D U P D 2
H28A H -0.1160 0.4665 -0.0702 0.113 Uiso 0.34 1 calc GR . P D 2
H28B H -0.1889 0.5426 -0.1407 0.113 Uiso 0.34 1 calc GR . P D 2
H28C H -0.1519 0.4615 -0.1974 0.113 Uiso 0.34 1 calc GR . P D 2
N1 N -0.1694(5) 0.2936(7) -0.1141(4) 0.0434(17) Uani 0.66 1 d D . P A 1
N2 N 0.0829(2) 0.2073(6) -0.0537(4) 0.0480(6) Uani 0.66 1 d D . P A 1
C9 C -0.0927(4) 0.1832(5) -0.2033(5) 0.0595(14) Uani 0.66 1 d D . P A 1
H9A H -0.1186 0.1556 -0.2747 0.071 Uiso 0.66 1 calc R . P A 1
H9B H -0.1189 0.1466 -0.1552 0.071 Uiso 0.66 1 calc R . P A 1
C20 C -0.2762(4) 0.3284(4) -0.1420(7) 0.048(2) Uani 0.66 1 d D . P A 1
C21 C -0.3611(5) 0.2721(3) -0.1503(6) 0.0485(14) Uani 0.66 1 d DG . P A 1
C22 C -0.4634(4) 0.3058(3) -0.1729(5) 0.0568(14) Uani 0.66 1 d G . P A 1
H22 H -0.5214 0.2673 -0.1786 0.068 Uiso 0.66 1 calc R . P A 1
C23 C -0.4809(3) 0.3959(3) -0.1871(4) 0.0583(14) Uani 0.66 1 d DG . P A 1
C24 C -0.3960(4) 0.4523(3) -0.1788(4) 0.0565(14) Uani 0.66 1 d G . P A 1
H24 H -0.4079 0.5138 -0.1885 0.068 Uiso 0.66 1 calc R . P A 1
C25 C -0.2936(3) 0.4185(4) -0.1563(5) 0.0508(14) Uani 0.66 1 d DG . P A 1
C26 C -0.3468(11) 0.1730(4) -0.1362(9) 0.063(2) Uani 0.66 1 d D . P A 1
H26D H -0.3015 0.1516 -0.1764 0.094 Uiso 0.66 1 calc GR . P A 1
H26E H -0.4166 0.1441 -0.1624 0.094 Uiso 0.66 1 calc GR . P A 1
H26F H -0.3133 0.1593 -0.0605 0.094 Uiso 0.66 1 calc GR . P A 1
C1 C -0.0824(3) 0.3203(2) -0.0163(2) 0.0380(7) Uani 0.66 1 d D . P A 1
H1 H -0.0438 0.3721 -0.0328 0.089(18) Uiso 0.66 1 calc R . P A 1
C8 C -0.1437(9) 0.2729(5) -0.2111(7) 0.065(2) Uani 0.66 1 d D . P A 1
H8A H -0.0944 0.3180 -0.2220 0.078 Uiso 0.66 1 calc R . P A 1
H8B H -0.2096 0.2744 -0.2732 0.078 Uiso 0.66 1 calc R . P A 1
C2 C -0.1266(3) 0.3455(3) 0.0793(2) 0.0432(11) Uani 0.66 1 d . . P A 1
C7 C -0.0849(4) 0.4202(3) 0.1388(3) 0.0500(13) Uani 0.66 1 d G . P A 1
H7 H -0.0361 0.4566 0.1191 0.060 Uiso 0.66 1 calc R . P A 1
C6 C -0.1146(4) 0.4416(2) 0.2270(3) 0.0661(18) Uani 0.66 1 d G . P A 1
H6 H -0.0861 0.4927 0.2676 0.079 Uiso 0.66 1 calc R . P A 1
C5 C -0.1860(4) 0.3883(3) 0.2557(2) 0.0624(17) Uani 0.66 1 d G . P A 1
H5 H -0.2063 0.4030 0.3160 0.075 Uiso 0.66 1 calc R . P A 1
C4 C -0.2277(3) 0.3137(3) 0.1963(3) 0.0687(16) Uani 0.66 1 d G . P A 1
H4 H -0.2765 0.2773 0.2159 0.082 Uiso 0.66 1 calc R . P A 1
C3 C -0.1980(3) 0.2923(2) 0.1080(3) 0.0537(11) Uani 0.66 1 d G . P A 1
H3 H -0.2265 0.2412 0.0674 0.064 Uiso 0.66 1 calc R . P A 1
C10 C 0.0277(3) 0.1787(3) -0.1645(3) 0.0590(10) Uani 0.66 1 d D . P A 1
H10C H 0.0488 0.1172 -0.1719 0.071 Uiso 0.66 1 calc R . P A 1
H10D H 0.0540 0.2154 -0.2124 0.071 Uiso 0.66 1 calc R . P A 1
C27 C -0.5926(4) 0.4349(5) -0.2159(6) 0.085(2) Uani 0.66 1 d D . P A 1
H27D H -0.6448 0.3914 -0.2560 0.127 Uiso 0.66 1 calc GR . P A 1
H27E H -0.5971 0.4877 -0.2595 0.127 Uiso 0.66 1 calc GR . P A 1
H27F H -0.6077 0.4506 -0.1506 0.127 Uiso 0.66 1 calc GR . P A 1
C28 C -0.2046(5) 0.4822(6) -0.1532(8) 0.0624(19) Uani 0.66 1 d D . P A 1
H28D H -0.1597 0.4915 -0.0793 0.094 Uiso 0.66 1 calc GR . P A 1
H28E H -0.2352 0.5386 -0.1846 0.094 Uiso 0.66 1 calc GR . P A 1
H28F H -0.1613 0.4577 -0.1939 0.094 Uiso 0.66 1 calc GR . P A 1


_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
Si1 N2 1.740(4) . ?
Si1 C1 1.830(3) . ?
Si1A N1A 1.744(7) . ?
Si1A C1A 1.852(5) . ?
Si1A C2A 1.870(8) . ?
N1A C8A 1.472(5) . ?
N1A C20A 1.444(4) . ?
N2A C11 1.440(4) . ?
N2A C1A 1.482(9) . ?
N2A C10A 1.475(5) . ?
C11 C12 1.400(4) . ?
C11 C16 1.392(4) . ?
C11 N2 1.440(3) . ?
C12 C13 1.392(4) . ?
C12 C17 1.509(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.372(5) . ?
C14 C18 1.512(4) . ?
C15 C16 1.390(5) . ?
C16 C19 1.507(5) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C8A C9A 1.508(5) . ?
C9A C10A 1.507(5) . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.521(5) . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C27A 1.526(5) . ?
C24A C25A 1.3900 . ?
C25A C28A 1.517(6) . ?
N1 C20 1.444(4) . ?
N1 C1 1.488(8) . ?
N1 C8 1.468(4) . ?
N2 C10 1.480(4) . ?
C9 C8 1.510(5) . ?
C9 C10 1.513(4) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.521(5) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C27 1.526(4) . ?
C24 C25 1.3900 . ?
C25 C28 1.518(5) . ?
C1 C2 1.607(4) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 C1 111.4(3) . . ?
N1A Si1A C1A 117.2(8) . . ?
N1A Si1A C2A 106.4(6) . . ?
C1A Si1A C2A 107.8(5) . . ?
C8A N1A Si1A 116.8(11) . . ?
C20A N1A Si1A 124.7(10) . . ?
C20A N1A C8A 118.2(11) . . ?
C11 N2A C1A 112.9(6) . . ?
C11 N2A C10A 106.3(7) . . ?
C10A N2A C1A 114.2(10) . . ?
C12 C11 N2A 118.3(7) . . ?
C12 C11 N2 120.2(5) . . ?
C16 C11 N2A 121.0(8) . . ?
C16 C11 C12 120.7(2) . . ?
C16 C11 N2 119.0(4) . . ?
C11 C12 C17 120.6(2) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C17 120.9(3) . . ?
C12 C13 C14 121.5(3) . . ?
C13 C14 C18 120.1(3) . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C18 121.6(3) . . ?
C14 C15 C16 122.3(3) . . ?
C11 C16 C19 121.2(3) . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 C19 120.1(3) . . ?
N2A C1A Si1A 110.0(4) . . ?
C3A C2A Si1A 123.8(8) . . ?
C3A C2A C7A 120.0 . . ?
C7A C2A Si1A 116.2(8) . . ?
C4A C3A C2A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
N1A C8A C9A 128.3(16) . . ?
C10A C9A C8A 115.8(15) . . ?
N2A C10A C9A 106.9(9) . . ?
C21A C20A N1A 113.4(14) . . ?
C21A C20A C25A 120.0 . . ?
C25A C20A N1A 126.6(14) . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A C26A 117.9(12) . . ?
C22A C21A C26A 121.5(12) . . ?
C21A C22A C23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A C27A 118.7(9) . . ?
C24A C23A C27A 121.1(9) . . ?
C25A C24A C23A 120.0 . . ?
C20A C25A C28A 121.0(12) . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A C28A 118.7(12) . . ?
C20 N1 C1 122.9(6) . . ?
C20 N1 C8 110.0(6) . . ?
C8 N1 C1 119.3(8) . . ?
C11 N2 Si1 121.1(3) . . ?
C11 N2 C10 116.0(4) . . ?
C10 N2 Si1 121.0(3) . . ?
C8 C9 C10 117.6(7) . . ?
C21 C20 N1 119.9(6) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 N1 120.1(6) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C26 122.3(6) . . ?
C22 C21 C26 117.7(6) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C27 121.4(4) . . ?
C24 C23 C27 118.5(4) . . ?
C23 C24 C25 120.0 . . ?
C20 C25 C28 122.0(5) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 C28 118.0(5) . . ?
N1 C1 Si1 110.8(4) . . ?
N1 C1 C2 112.1(4) . . ?
C2 C1 Si1 106.2(2) . . ?
N1 C8 C9 111.1(7) . . ?
C7 C2 C1 117.6(3) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 C1 122.3(3) . . ?
C2 C7 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
N2 C10 C9 117.0(4) . . ?

_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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.748

#===end
####################################################################### 
# 
# 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_s16msh67
_database_code_depnum_ccdc_archive 'CCDC 1562734'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_audit_creation_date             2016-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 N2 Si'
_chemical_formula_sum            'C28 H36 N2 Si'
_chemical_formula_weight         428.68
_chemical_melting_point          ?
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.8057(3)
_cell_length_b                   7.61260(10)
_cell_length_c                   20.7376(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.945(2)
_cell_angle_gamma                90
_cell_volume                     2494.86(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3010
_cell_measurement_theta_min      2.6580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2300
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4117
_reflns_number_total             5619
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.041
_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)+(0.0613P)²+0.6955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          
;
H1A and H1b were located and refined without restraints.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.22887(3) 0.53130(6) 0.25597(2) 0.02067(13) Uani 1 1 d . . . . .
H1A H 0.2927(11) 0.469(2) 0.2962(9) 0.026(5) Uiso 1 1 d . . . . .
H1B H 0.1540(12) 0.442(3) 0.2646(9) 0.032(5) Uiso 1 1 d . . . . .
N1 N 0.28184(8) 0.88366(17) 0.27327(7) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.17666(9) 0.78509(18) 0.34375(6) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.20688(10) 0.7712(2) 0.27735(8) 0.0171(3) Uani 1 1 d . . . . .
H1 H 0.1598(11) 0.817(2) 0.2461(8) 0.017(4) Uiso 1 1 d . . . . .
C2 C 0.26375(12) 1.0669(2) 0.28769(9) 0.0263(4) Uani 1 1 d . . . . .
H2A H 0.2211 1.1129 0.2565 0.032 Uiso 1 1 calc R . . . .
H2B H 0.3159 1.1378 0.2838 0.032 Uiso 1 1 calc R . . . .
C3 C 0.23048(13) 1.0815(2) 0.35574(9) 0.0303(4) Uani 1 1 d . . . . .
H3A H 0.2752 1.0465 0.3872 0.036 Uiso 1 1 calc R . . . .
H3B H 0.2144 1.2047 0.3647 0.036 Uiso 1 1 calc R . . . .
C4 C 0.15425(12) 0.9635(2) 0.36262(9) 0.0275(4) Uani 1 1 d . . . . .
H4A H 0.1354 0.9644 0.4079 0.033 Uiso 1 1 calc R . . . .
H4B H 0.1072 1.0070 0.3349 0.033 Uiso 1 1 calc R . . . .
C7 C 0.34294(10) 0.8544(2) 0.22372(8) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.32824(11) 0.8971(2) 0.15852(8) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.39268(12) 0.8682(2) 0.11480(9) 0.0273(4) Uani 1 1 d . . . . .
H9 H 0.3828 0.8961 0.0707 0.033 Uiso 1 1 calc R . . . .
C10 C 0.47054(12) 0.8004(3) 0.13332(10) 0.0320(5) Uani 1 1 d . . . . .
C11 C 0.48379(11) 0.7608(3) 0.19766(10) 0.0301(4) Uani 1 1 d . . . . .
H11 H 0.5367 0.7128 0.2110 0.036 Uiso 1 1 calc R . . . .
C12 C 0.42206(11) 0.7890(2) 0.24378(9) 0.0231(4) Uani 1 1 d . . . . .
C13 C 0.24503(11) 0.9689(2) 0.13407(8) 0.0252(4) Uani 1 1 d . . . . .
H13A H 0.2492 1.0968 0.1295 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.2005 0.9403 0.1647 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.2311 0.9166 0.0920 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.53851(14) 0.7675(4) 0.08415(12) 0.0524(7) Uani 1 1 d . . . . .
H14A H 0.5371 0.6439 0.0710 0.079 Uiso 1 1 calc GR . . . .
H14B H 0.5941 0.7950 0.1033 0.079 Uiso 1 1 calc GR . . . .
H14C H 0.5283 0.8425 0.0464 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.44152(12) 0.7511(3) 0.31357(9) 0.0307(4) Uani 1 1 d . . . . .
H15A H 0.4944 0.6844 0.3172 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.3954 0.6822 0.3318 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.4475 0.8620 0.3372 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.12895(11) 0.6465(2) 0.37273(8) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.04566(11) 0.6045(2) 0.35344(9) 0.0254(4) Uani 1 1 d . . . . .
C18 C 0.00441(11) 0.4695(3) 0.38548(9) 0.0298(4) Uani 1 1 d . . . . .
H18 H -0.0516 0.4399 0.3723 0.036 Uiso 1 1 calc R . . . .
C19 C 0.04166(12) 0.3767(2) 0.43570(9) 0.0279(4) Uani 1 1 d . . . . .
C20 C 0.12343(12) 0.4221(2) 0.45447(8) 0.0249(4) Uani 1 1 d . . . . .
H20 H 0.1498 0.3608 0.4893 0.030 Uiso 1 1 calc R . . . .
C21 C 0.16781(10) 0.5547(2) 0.42379(8) 0.0209(4) Uani 1 1 d . . . . .
C22 C 0.00067(12) 0.6983(3) 0.29888(11) 0.0409(5) Uani 1 1 d . . . . .
H22A H 0.0108 0.8249 0.3026 0.061 Uiso 1 1 calc GR . . . .
H22B H -0.0602 0.6750 0.3009 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.0222 0.6559 0.2576 0.061 Uiso 1 1 calc GR . . . .
C23 C -0.00494(14) 0.2308(3) 0.46947(11) 0.0389(5) Uani 1 1 d . . . . .
H23A H -0.0654 0.2591 0.4707 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.0174 0.2182 0.5136 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.0029 0.1204 0.4460 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.25632(12) 0.5999(3) 0.44628(9) 0.0302(4) Uani 1 1 d . . . . .
H24A H 0.2553 0.7093 0.4712 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.2926 0.6151 0.4088 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.2787 0.5048 0.4735 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.25757(11) 0.4891(2) 0.17041(8) 0.0215(4) Uani 1 1 d . . . . .
C26 C 0.19761(12) 0.5067(2) 0.12070(9) 0.0299(4) Uani 1 1 d . . . . .
H26 H 0.1421 0.5452 0.1304 0.036 Uiso 1 1 calc R . . . .
C27 C 0.21785(14) 0.4689(3) 0.05744(10) 0.0377(5) Uani 1 1 d . . . . .
H27 H 0.1765 0.4834 0.0241 0.045 Uiso 1 1 calc R . . . .
C28 C 0.29760(14) 0.4104(3) 0.04266(9) 0.0380(5) Uani 1 1 d . . . . .
H28 H 0.3113 0.3843 -0.0007 0.046 Uiso 1 1 calc R . . . .
C29 C 0.35753(13) 0.3899(3) 0.09116(9) 0.0340(5) Uani 1 1 d . . . . .
H29 H 0.4125 0.3486 0.0812 0.041 Uiso 1 1 calc R . . . .
C30 C 0.33788(12) 0.4292(2) 0.15418(9) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.3798 0.4151 0.1871 0.032 Uiso 1 1 calc R . . . .


_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
Si1 C1 1.9122(17) . ?
Si1 C25 1.8666(18) . ?
N1 C1 1.465(2) . ?
N1 C2 1.456(2) . ?
N1 C7 1.439(2) . ?
N2 C1 1.469(2) . ?
N2 C4 1.459(2) . ?
N2 C16 1.435(2) . ?
C2 C3 1.518(2) . ?
C3 C4 1.512(3) . ?
C7 C8 1.406(2) . ?
C7 C12 1.403(2) . ?
C8 C9 1.392(2) . ?
C8 C13 1.505(2) . ?
C9 C10 1.383(3) . ?
C10 C11 1.380(3) . ?
C10 C14 1.514(3) . ?
C11 C12 1.394(2) . ?
C12 C15 1.502(3) . ?
C16 C17 1.406(2) . ?
C16 C21 1.402(2) . ?
C17 C18 1.392(3) . ?
C17 C22 1.506(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.387(3) . ?
C19 C23 1.511(3) . ?
C20 C21 1.389(2) . ?
C21 C24 1.507(2) . ?
C25 C26 1.395(3) . ?
C25 C30 1.395(2) . ?
C26 C27 1.386(3) . ?
C27 C28 1.376(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.381(3) . ?

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
C25 Si1 C1 115.64(7) . . ?
C2 N1 C1 112.74(13) . . ?
C7 N1 C1 120.24(13) . . ?
C7 N1 C2 115.54(13) . . ?
C4 N2 C1 113.76(13) . . ?
C16 N2 C1 121.39(13) . . ?
C16 N2 C4 116.16(13) . . ?
N1 C1 Si1 113.23(11) . . ?
N1 C1 N2 106.71(13) . . ?
N2 C1 Si1 110.45(11) . . ?
N1 C2 C3 109.46(14) . . ?
C4 C3 C2 109.46(15) . . ?
N2 C4 C3 109.31(15) . . ?
C8 C7 N1 123.27(15) . . ?
C12 C7 N1 116.66(15) . . ?
C12 C7 C8 119.98(15) . . ?
C7 C8 C13 122.52(15) . . ?
C9 C8 C7 118.59(16) . . ?
C9 C8 C13 118.88(16) . . ?
C10 C9 C8 122.37(17) . . ?
C9 C10 C14 120.83(19) . . ?
C11 C10 C9 118.03(17) . . ?
C11 C10 C14 121.13(19) . . ?
C10 C11 C12 122.21(17) . . ?
C7 C12 C15 121.41(16) . . ?
C11 C12 C7 118.79(17) . . ?
C11 C12 C15 119.80(16) . . ?
C17 C16 N2 122.95(16) . . ?
C21 C16 N2 117.13(15) . . ?
C21 C16 C17 119.89(16) . . ?
C16 C17 C22 122.29(17) . . ?
C18 C17 C16 118.39(17) . . ?
C18 C17 C22 119.30(17) . . ?
C19 C18 C17 122.68(17) . . ?
C18 C19 C20 117.88(17) . . ?
C18 C19 C23 121.33(18) . . ?
C20 C19 C23 120.79(18) . . ?
C19 C20 C21 121.84(17) . . ?
C16 C21 C24 120.87(16) . . ?
C20 C21 C16 119.32(16) . . ?
C20 C21 C24 119.81(16) . . ?
C26 C25 Si1 120.86(14) . . ?
C26 C25 C30 117.57(16) . . ?
C30 C25 Si1 121.46(14) . . ?
C27 C26 C25 120.99(18) . . ?
C28 C27 C26 120.32(19) . . ?
C27 C28 C29 119.65(18) . . ?
C28 C29 C30 120.21(19) . . ?
C29 C30 C25 121.25(18) . . ?

_shelx_SHELXL_version_number     2014/7

_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 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.617
