data_global
_audit_creation_date                               2020-08-28
_audit_creation_method                            'by CrystalStructure 4.2.1'
_audit_update_record                               ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_coeditor_code                             ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name                         'ENTER NAME'
_publ_contact_author_email                        'ENTER EMAIL ADDRESS'
_publ_contact_author_fax                          'ENTER FAX NUMBER'
_publ_contact_author_phone                        'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                           'ENTER JOURNAL NAME HERE'
_publ_requested_category
                                               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name                      ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2016). CrystalStructure. Version 4.2.1. 
    Rigaku Corporation, Tokyo, Japan.

    Altomare, A., Cascarano, G., Giacovazzo, C. and Guagliardi, A. 
    (1993). J. Appl. Cryst. 26, 343-350.
    SIR92

    Sheldrick, G.M. (1997). SHELXL97. University of Gottingen, Germany.

    Rigaku Oxford Diffraction (2019), CrysAlisPro. version 1.171.40.43a.
    Rigaku Corporation, Tokyo, Japan

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_xcalibur

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C16 H21 N3 Si'
_chemical_formula_moiety                          'C16 H21 N3 Si'
_chemical_formula_weight                           283.45
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        triclinic
_space_group_name_H-M_alt                         'P -1'
_space_group_name_Hall                            '-P 1'
_space_group_IT_number                             2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-X,-Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                                     8.5057(4)
_cell_length_b                                     10.2435(6)
_cell_length_c                                     10.4050(2)
_cell_angle_alpha                                  95.532(3)
_cell_angle_beta                                   92.916(3)
_cell_angle_gamma                                  111.087(5)
_cell_volume                                       838.34(7)
_cell_formula_units_Z                              2
_cell_measurement_reflns_used                      3104
_cell_measurement_theta_min                        4.34
_cell_measurement_theta_max                        67.86
_cell_measurement_temperature                      123
#------------------------------------------------------------------------------
_exptl_crystal_description                         prism
_exptl_crystal_colour                              colorless
_exptl_crystal_size_max                            0.700
_exptl_crystal_size_mid                            0.400
_exptl_crystal_size_min                            0.100
_exptl_crystal_density_diffrn                      1.123
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               304.00
_exptl_absorpt_coefficient_mu                      1.179
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                    0.535
_exptl_absorpt_correction_T_max                    0.889

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        123
_diffrn_radiation_type                            'Cu K\a'
_diffrn_radiation_wavelength                       1.54184
_diffrn_measurement_device_type                   'Rigaku XtaLAB P200'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   10.000
_diffrn_reflns_number                              7410
_diffrn_reflns_av_R_equivalents                    0.0571
_diffrn_reflns_theta_max                           68.030
_diffrn_reflns_theta_min                           4.287
_diffrn_reflns_theta_full                          68.030
_diffrn_measured_fraction_theta_max                0.988
_diffrn_measured_fraction_theta_full               0.988
_diffrn_reflns_Laue_measured_fraction_max          0.000
_diffrn_reflns_Laue_measured_fraction_full         0.000
_diffrn_reflns_point_group_measured_fraction_max   0.000
_diffrn_reflns_point_group_measured_fraction_full  0.000
_diffrn_reflns_limit_h_min                        -10
_diffrn_reflns_limit_h_max                         10
_diffrn_reflns_limit_k_min                        -12
_diffrn_reflns_limit_k_max                         12
_diffrn_reflns_limit_l_min                        -12
_diffrn_reflns_limit_l_max                         10
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?
_reflns_number_total                               3028
_reflns_number_gt                                  2653
_reflns_threshold_expression                       F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0749
_refine_ls_R_factor_gt                             0.0697
_refine_ls_wR_factor_ref                           0.1987
_refine_ls_wR_factor_gt                            0.1927
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      refxyz
_refine_ls_number_reflns                           3028
_refine_ls_number_parameters                       265
_refine_ls_goodness_of_fit_ref                     1.060
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.1154P)²+0.5268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.002
_refine_diff_density_max                           1.24
_refine_diff_density_min                          -0.39
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'N' 'N'  0.0311 0.0180 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Si' 'Si'  0.2541 0.3302 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Si1 Si 0.48934(10) 0.13459(7) 0.26464(7) 0.0405(3) Uani 1 1 d . . . 
N1 N 0.3808(3) 0.4263(2) 0.3318(2) 0.0317(5) Uani 1 1 d . . . 
N2 N 0.5299(3) 0.5329(2) 0.16545(18) 0.0314(5) Uani 1 1 d . . . 
N3 N 0.6399(3) 0.6022(2) 0.38915(19) 0.0344(5) Uani 1 1 d . . . 
C1 C 0.2322(3) 0.3453(3) 0.2483(2) 0.0307(5) Uani 1 1 d . . . 
C2 C 0.1380(3) 0.4122(3) 0.1879(3) 0.0402(6) Uani 1 1 d . . . 
C3 C -0.0063(4) 0.3289(3) 0.1062(3) 0.0480(7) Uani 1 1 d . . . 
C4 C -0.0546(4) 0.1847(3) 0.0861(3) 0.0497(8) Uani 1 1 d . . . 
C5 C 0.0329(4) 0.1193(3) 0.1534(3) 0.0485(7) Uani 1 1 d . . . 
C6 C 0.1783(3) 0.1979(3) 0.2368(3) 0.0379(6) Uani 1 1 d . . . 
C7 C 0.1883(5) 0.5704(3) 0.2073(4) 0.0518(8) Uani 1 1 d . . . 
C8 C 0.5201(3) 0.5238(2) 0.2937(2) 0.0291(5) Uani 1 1 d . . . 
C9 C 0.7823(3) 0.6918(3) 0.3509(2) 0.0374(6) Uani 1 1 d . . . 
C10 C 0.8068(3) 0.7063(3) 0.2220(2) 0.0357(6) Uani 1 1 d . . . 
C11 C 0.6744(3) 0.6240(3) 0.1326(2) 0.0331(6) Uani 1 1 d . . . 
C12 C 0.2708(4) 0.1229(3) 0.3065(3) 0.0401(6) Uani 1 1 d . . . 
C13 C 0.1896(5) 0.0314(4) 0.3861(3) 0.0570(9) Uani 1 1 d . . . 
C14 C 0.5020(6) -0.0442(4) 0.2667(4) 0.0566(9) Uani 1 1 d . . . 
C15 C 0.6625(5) 0.2583(4) 0.3838(4) 0.0547(8) Uani 1 1 d . . . 
C16 C 0.5063(4) 0.1840(3) 0.0959(3) 0.0430(7) Uani 1 1 d . . . 
H1 H -0.077(4) 0.372(4) 0.061(3) 0.046(8) Uiso 1 1 d . . . 
H2 H -0.149(5) 0.131(4) 0.033(4) 0.067(11) Uiso 1 1 d . . . 
H3 H -0.004(6) 0.008(5) 0.144(4) 0.084(13) Uiso 1 1 d . . . 
H4 H 0.216(5) 0.593(4) 0.309(4) 0.063(10) Uiso 1 1 d . . . 
H5 H 0.275(5) 0.614(4) 0.144(4) 0.056(10) Uiso 1 1 d . . . 
H6 H 0.088(6) 0.599(5) 0.191(5) 0.093(15) Uiso 1 1 d . . . 
H7 H 0.382(4) 0.422(3) 0.404(3) 0.031(7) Uiso 1 1 d . . . 
H8 H 0.865(4) 0.745(3) 0.420(3) 0.047(8) Uiso 1 1 d . . . 
H9 H 0.909(4) 0.772(4) 0.200(3) 0.049(9) Uiso 1 1 d . . . 
H10 H 0.680(4) 0.625(3) 0.044(3) 0.031(7) Uiso 1 1 d . . . 
H11 H 0.086(5) 0.025(4) 0.402(3) 0.052(10) Uiso 1 1 d . . . 
H12 H 0.239(6) -0.023(5) 0.433(4) 0.079(13) Uiso 1 1 d . . . 
H13 H 0.409(5) -0.117(4) 0.211(4) 0.059(10) Uiso 1 1 d . . . 
H14 H 0.497(5) -0.062(4) 0.334(4) 0.066(13) Uiso 1 1 d . . . 
H15 H 0.622(6) -0.037(5) 0.247(4) 0.083(13) Uiso 1 1 d . . . 
H16 H 0.643(5) 0.249(4) 0.470(4) 0.070(12) Uiso 1 1 d . . . 
H17 H 0.755(7) 0.237(6) 0.373(5) 0.099(16) Uiso 1 1 d . . . 
H18 H 0.687(5) 0.350(5) 0.369(4) 0.072(12) Uiso 1 1 d . . . 
H19 H 0.417(5) 0.130(4) 0.043(3) 0.048(9) Uiso 1 1 d . . . 
H20 H 0.514(4) 0.278(4) 0.092(3) 0.057(10) Uiso 1 1 d . . . 
H21 H 0.604(5) 0.175(4) 0.059(3) 0.052(9) Uiso 1 1 d . . . 


#==============================================================================
_computing_data_collection
                                   'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement
                                   'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction
                                   'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution
                                               'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement                   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
                                        'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics                     'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C15 1.866(3) . ? 
Si1 C16 1.872(3) . ? 
Si1 C14 1.875(3) . ? 
Si1 C12 1.895(3) . ? 
N1 C8 1.353(3) . ? 
N1 C1 1.427(3) . ? 
N1 H7 0.76(3) . ? 
N2 C11 1.333(3) . ? 
N2 C8 1.352(3) . ? 
N3 C9 1.337(3) . ? 
N3 C8 1.350(3) . ? 
C1 C2 1.390(4) . ? 
C1 C6 1.402(4) . ? 
C2 C3 1.399(4) . ? 
C2 C7 1.510(4) . ? 
C3 C4 1.375(5) . ? 
C3 H1 0.99(3) . ? 
C4 C5 1.374(5) . ? 
C4 H2 0.91(4) . ? 
C5 C6 1.404(4) . ? 
C5 H3 1.07(5) . ? 
C6 C12 1.490(4) . ? 
C7 H4 1.05(4) . ? 
C7 H5 1.03(4) . ? 
C7 H6 1.01(5) . ? 
C9 C10 1.382(4) . ? 
C9 H8 0.95(3) . ? 
C10 C11 1.379(4) . ? 
C10 H9 0.94(4) . ? 
C11 H10 0.93(3) . ? 
C12 C13 1.336(4) . ? 
C13 H11 0.88(4) . ? 
C13 H12 0.96(5) . ? 
C14 H13 0.98(4) . ? 
C14 H14 0.74(5) . ? 
C14 H15 1.03(5) . ? 
C15 H16 0.93(4) . ? 
C15 H17 0.90(6) . ? 
C15 H18 0.92(5) . ? 
C16 H19 0.88(4) . ? 
C16 H20 0.95(4) . ? 
C16 H21 0.96(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 
C15 Si1 C16 113.28(17) . . ? 
C15 Si1 C14 106.72(18) . . ? 
C16 Si1 C14 109.59(16) . . ? 
C15 Si1 C12 113.20(16) . . ? 
C16 Si1 C12 105.68(13) . . ? 
C14 Si1 C12 108.28(16) . . ? 
C8 N1 C1 124.5(2) . . ? 
C8 N1 H7 115(2) . . ? 
C1 N1 H7 120(2) . . ? 
C11 N2 C8 115.8(2) . . ? 
C9 N3 C8 116.0(2) . . ? 
C2 C1 C6 121.5(2) . . ? 
C2 C1 N1 120.1(2) . . ? 
C6 C1 N1 118.2(2) . . ? 
C1 C2 C3 118.3(3) . . ? 
C1 C2 C7 121.9(2) . . ? 
C3 C2 C7 119.8(3) . . ? 
C4 C3 C2 121.1(3) . . ? 
C4 C3 H1 118(2) . . ? 
C2 C3 H1 121(2) . . ? 
C5 C4 C3 119.9(3) . . ? 
C5 C4 H2 119(3) . . ? 
C3 C4 H2 121(3) . . ? 
C4 C5 C6 121.1(3) . . ? 
C4 C5 H3 122(2) . . ? 
C6 C5 H3 117(2) . . ? 
C1 C6 C5 117.8(3) . . ? 
C1 C6 C12 122.9(2) . . ? 
C5 C6 C12 119.3(2) . . ? 
C2 C7 H4 101(2) . . ? 
C2 C7 H5 109(2) . . ? 
H4 C7 H5 123(3) . . ? 
C2 C7 H6 112(3) . . ? 
H4 C7 H6 104(3) . . ? 
H5 C7 H6 108(3) . . ? 
N3 C8 N2 125.7(2) . . ? 
N3 C8 N1 116.1(2) . . ? 
N2 C8 N1 118.2(2) . . ? 
N3 C9 C10 122.8(2) . . ? 
N3 C9 H8 114(2) . . ? 
C10 C9 H8 123(2) . . ? 
C11 C10 C9 116.4(2) . . ? 
C11 C10 H9 124(2) . . ? 
C9 C10 H9 120(2) . . ? 
N2 C11 C10 123.2(2) . . ? 
N2 C11 H10 114.2(18) . . ? 
C10 C11 H10 122.6(18) . . ? 
C13 C12 C6 119.2(3) . . ? 
C13 C12 Si1 119.4(3) . . ? 
C6 C12 Si1 120.73(19) . . ? 
C12 C13 H11 118(2) . . ? 
C12 C13 H12 125(3) . . ? 
H11 C13 H12 117(4) . . ? 
Si1 C14 H13 112(2) . . ? 
Si1 C14 H14 109(3) . . ? 
H13 C14 H14 109(4) . . ? 
Si1 C14 H15 108(3) . . ? 
H13 C14 H15 116(3) . . ? 
H14 C14 H15 104(4) . . ? 
Si1 C15 H16 115(3) . . ? 
Si1 C15 H17 107(3) . . ? 
H16 C15 H17 104(4) . . ? 
Si1 C15 H18 111(3) . . ? 
H16 C15 H18 110(4) . . ? 
H17 C15 H18 109(4) . . ? 
Si1 C16 H19 112(2) . . ? 
Si1 C16 H20 113(2) . . ? 
H19 C16 H20 106(3) . . ? 
Si1 C16 H21 112(2) . . ? 
H19 C16 H21 107(3) . . ? 
H20 C16 H21 107(3) . . ? 

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 
C8 N1 C1 C2 -62.3(3) . . . . ? 
C8 N1 C1 C6 122.3(3) . . . . ? 
C6 C1 C2 C3 -5.0(4) . . . . ? 
N1 C1 C2 C3 179.7(2) . . . . ? 
C6 C1 C2 C7 175.5(3) . . . . ? 
N1 C1 C2 C7 0.3(4) . . . . ? 
C1 C2 C3 C4 0.2(4) . . . . ? 
C7 C2 C3 C4 179.6(3) . . . . ? 
C2 C3 C4 C5 4.4(5) . . . . ? 
C3 C4 C5 C6 -4.1(5) . . . . ? 
C2 C1 C6 C5 5.2(4) . . . . ? 
N1 C1 C6 C5 -179.4(2) . . . . ? 
C2 C1 C6 C12 -176.3(2) . . . . ? 
N1 C1 C6 C12 -0.9(4) . . . . ? 
C4 C5 C6 C1 -0.6(4) . . . . ? 
C4 C5 C6 C12 -179.1(3) . . . . ? 
C9 N3 C8 N2 -2.8(4) . . . . ? 
C9 N3 C8 N1 175.6(2) . . . . ? 
C11 N2 C8 N3 2.8(4) . . . . ? 
C11 N2 C8 N1 -175.6(2) . . . . ? 
C1 N1 C8 N3 172.1(2) . . . . ? 
C1 N1 C8 N2 -9.3(4) . . . . ? 
C8 N3 C9 C10 0.9(4) . . . . ? 
N3 C9 C10 C11 0.8(4) . . . . ? 
C8 N2 C11 C10 -0.8(4) . . . . ? 
C9 C10 C11 N2 -0.9(4) . . . . ? 
C1 C6 C12 C13 122.2(3) . . . . ? 
C5 C6 C12 C13 -59.3(4) . . . . ? 
C1 C6 C12 Si1 -67.0(3) . . . . ? 
C5 C6 C12 Si1 111.4(3) . . . . ? 
C15 Si1 C12 C13 -86.9(3) . . . . ? 
C16 Si1 C12 C13 148.6(3) . . . . ? 
C14 Si1 C12 C13 31.2(3) . . . . ? 
C15 Si1 C12 C6 102.4(2) . . . . ? 
C16 Si1 C12 C6 -22.2(2) . . . . ? 
C14 Si1 C12 C6 -139.5(2) . . . . ? 

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H7 N3 . . 2_666 2.954(3) 0.76(3) 2.19(3) 175(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
