# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ml19_0m
_database_code_depnum_ccdc_archive 'CCDC 2157265'
loop_
_audit_author_name
_audit_author_address
'Stanislav Pechev'
;CNRS, Bordeaux University
France
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (N,N'-dimethylbutylamidinate)dichlorosilane
_chemical_name_common            'silicon bisamidinate'
_chemical_formula_moiety         '2(Cl), C22 H46 N4 Si'
_chemical_formula_sum            'C22 H46 Cl2 N4 Si'
_chemical_formula_weight         465.62
_exptl_crystal_recrystallization_method ?
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      120
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.1108(12)
_cell_length_b                   12.0581(11)
_cell_length_c                   18.0846(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.199(3)
_cell_angle_gamma                90
_cell_volume                     2716.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7099
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1016
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.351
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2551
_reflns_number_total             3365
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.034
_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)+(0.0390P)²+0.9628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C006(H006), C007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00C(H00K,H00L)
2.c Idealised Me refined as rotating group:
 C00A(H00E,H00F,H00G), C00B(H00H,H00I,H00J), C00D(H00M,H00N,H00O), C00E(H00P,
 H00Q,H00R), C00F(H00S,H00T,H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl01 Cl 0.40688(3) 0.42403(3) 0.28739(2) 0.02117(10) Uani 1 1 d . . . . .
Si02 Si 0.500000 0.55299(4) 0.250000 0.01342(12) Uani 1 2 d S T P . .
N003 N 0.60326(9) 0.66148(9) 0.24569(6) 0.0149(2) Uani 1 1 d . . . . .
N004 N 0.59995(9) 0.57339(9) 0.34668(6) 0.0149(2) Uani 1 1 d . . . . .
C005 C 0.65736(10) 0.64570(11) 0.31949(8) 0.0152(3) Uani 1 1 d . . . . .
C006 C 0.62875(11) 0.51325(12) 0.42099(8) 0.0191(3) Uani 1 1 d . . . . .
H006 H 0.564187 0.468382 0.419985 0.023 Uiso 1 1 calc R . . . .
C007 C 0.63319(11) 0.73423(11) 0.19116(8) 0.0185(3) Uani 1 1 d . . . . .
H007 H 0.701799 0.772497 0.219887 0.022 Uiso 1 1 calc R . . . .
C008 C 0.76403(11) 0.69518(12) 0.36285(8) 0.0194(3) Uani 1 1 d . . . . .
H00A H 0.778201 0.683511 0.419358 0.023 Uiso 1 1 calc R . . . .
H00B H 0.761605 0.776116 0.353249 0.023 Uiso 1 1 calc R . . . .
C009 C 0.85624(11) 0.64445(13) 0.33859(9) 0.0219(3) Uani 1 1 d . . . . .
H00C H 0.846055 0.563177 0.332937 0.026 Uiso 1 1 calc R . . . .
H00D H 0.854697 0.674944 0.287422 0.026 Uiso 1 1 calc R . . . .
C00A C 0.65189(14) 0.58763(13) 0.49262(9) 0.0283(4) Uani 1 1 d . . . . .
H00E H 0.724003 0.619341 0.504190 0.042 Uiso 1 1 calc GR . . . .
H00F H 0.647694 0.543732 0.537183 0.042 Uiso 1 1 calc GR . . . .
H00G H 0.598824 0.647570 0.482478 0.042 Uiso 1 1 calc GR . . . .
C00B C 0.65213(12) 0.66620(13) 0.12577(9) 0.0258(3) Uani 1 1 d . . . . .
H00H H 0.709580 0.612326 0.147756 0.039 Uiso 1 1 calc GR . . . .
H00I H 0.672972 0.715590 0.089924 0.039 Uiso 1 1 calc GR . . . .
H00J H 0.586016 0.626875 0.097536 0.039 Uiso 1 1 calc GR . . . .
C00C C 0.96505(11) 0.66893(14) 0.39824(9) 0.0277(4) Uani 1 1 d . . . . .
H00K H 0.969265 0.748924 0.411170 0.033 Uiso 1 1 calc R . . . .
H00L H 0.971292 0.627011 0.446529 0.033 Uiso 1 1 calc R . . . .
C00D C 0.54757(12) 0.82227(13) 0.15866(9) 0.0266(3) Uani 1 1 d . . . . .
H00M H 0.478467 0.786202 0.133348 0.040 Uiso 1 1 calc GR . . . .
H00N H 0.567755 0.867788 0.120546 0.040 Uiso 1 1 calc GR . . . .
H00O H 0.541396 0.869453 0.201180 0.040 Uiso 1 1 calc GR . . . .
C00E C 0.71881(15) 0.43050(14) 0.42848(10) 0.0347(4) Uani 1 1 d . . . . .
H00P H 0.702552 0.385751 0.380965 0.052 Uiso 1 1 calc GR . . . .
H00Q H 0.725546 0.381915 0.473197 0.052 Uiso 1 1 calc GR . . . .
H00R H 0.786417 0.470441 0.436095 0.052 Uiso 1 1 calc GR . . . .
C00F C 1.05825(12) 0.63837(17) 0.36933(11) 0.0404(4) Uani 1 1 d . . . . .
H00S H 1.055315 0.683335 0.323566 0.061 Uiso 1 1 calc GR . . . .
H00T H 1.053568 0.559640 0.355220 0.061 Uiso 1 1 calc GR . . . .
H00U H 1.126069 0.652408 0.410516 0.061 Uiso 1 1 calc GR . . . .


_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
Si02 Si02 0.0000(10) 2_655 ?
Si02 N003 1.9016(11) . ?
Si02 N003 1.9016(11) 2_655 ?
Si02 N004 1.8449(11) 2_655 ?
Si02 N004 1.8449(11) . ?
N003 C005 1.3149(17) . ?
N003 C007 1.4621(17) . ?
N004 C005 1.3415(17) . ?
N004 C006 1.4688(17) . ?
C005 C008 1.4973(19) . ?
C006 H006 1.0000 . ?
C006 C00A 1.526(2) . ?
C006 C00E 1.519(2) . ?
C007 H007 1.0000 . ?
C007 C00B 1.522(2) . ?
C007 C00D 1.523(2) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C009 1.5362(19) . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C009 C00C 1.525(2) . ?
C00A H00E 0.9800 . ?
C00A H00F 0.9800 . ?
C00A H00G 0.9800 . ?
C00B H00H 0.9800 . ?
C00B H00I 0.9800 . ?
C00B H00J 0.9800 . ?
C00C H00K 0.9900 . ?
C00C H00L 0.9900 . ?
C00C C00F 1.517(2) . ?
C00D H00M 0.9800 . ?
C00D H00N 0.9800 . ?
C00D H00O 0.9800 . ?
C00E H00P 0.9800 . ?
C00E H00Q 0.9800 . ?
C00E H00R 0.9800 . ?
C00F H00S 0.9800 . ?
C00F H00T 0.9800 . ?
C00F H00U 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
Si02 Si02 Cl01 0(10) 2_655 2_655 ?
Si02 Si02 N003 0(10) 2_655 2_655 ?
Si02 Si02 N003 0(10) 2_655 . ?
Si02 Si02 N004 0(10) 2_655 . ?
Si02 Si02 N004 0(10) 2_655 2_655 ?
N003 Si02 Cl01 164.85(3) 2_655 2_655 ?
N003 Si02 Cl01 90.18(3) . 2_655 ?
N003 Si02 N003 93.07(7) 2_655 . ?
N004 Si02 Cl01 94.99(4) . 2_655 ?
N004 Si02 Cl01 95.77(4) 2_655 2_655 ?
N004 Si02 N003 99.99(5) . 2_655 ?
N004 Si02 N003 69.09(5) 2_655 2_655 ?
N004 Si02 N003 100.00(5) 2_655 . ?
N004 Si02 N003 69.09(5) . . ?
N004 Si02 N004 164.68(7) 2_655 . ?
Si02 N003 Si02 0.0 2_655 . ?
C005 N003 Si02 91.38(8) . . ?
C005 N003 Si02 91.38(8) . 2_655 ?
C005 N003 C007 126.74(11) . . ?
C007 N003 Si02 141.71(9) . 2_655 ?
C007 N003 Si02 141.71(9) . . ?
Si02 N004 Si02 0.00(3) 2_655 . ?
C005 N004 Si02 93.03(8) . . ?
C005 N004 Si02 93.03(8) . 2_655 ?
C005 N004 C006 130.01(11) . . ?
C006 N004 Si02 134.82(9) . 2_655 ?
C006 N004 Si02 134.82(9) . . ?
N003 C005 Si02 54.41(7) . 2_655 ?
N003 C005 N004 106.24(11) . . ?
N003 C005 C008 126.39(12) . . ?
N004 C005 Si02 52.00(7) . 2_655 ?
N004 C005 C008 127.31(12) . . ?
C008 C005 Si02 174.37(10) . 2_655 ?
N004 C006 H006 106.0 . . ?
N004 C006 C00A 114.37(12) . . ?
N004 C006 C00E 112.11(12) . . ?
C00A C006 H006 106.0 . . ?
C00E C006 H006 106.0 . . ?
C00E C006 C00A 111.56(13) . . ?
N003 C007 H007 108.3 . . ?
N003 C007 C00B 110.12(11) . . ?
N003 C007 C00D 110.96(11) . . ?
C00B C007 H007 108.3 . . ?
C00B C007 C00D 110.81(12) . . ?
C00D C007 H007 108.3 . . ?
C005 C008 H00A 109.1 . . ?
C005 C008 H00B 109.1 . . ?
C005 C008 C009 112.42(11) . . ?
H00A C008 H00B 107.9 . . ?
C009 C008 H00A 109.1 . . ?
C009 C008 H00B 109.1 . . ?
C008 C009 H00C 109.3 . . ?
C008 C009 H00D 109.3 . . ?
H00C C009 H00D 108.0 . . ?
C00C C009 C008 111.51(12) . . ?
C00C C009 H00C 109.3 . . ?
C00C C009 H00D 109.3 . . ?
C006 C00A H00E 109.5 . . ?
C006 C00A H00F 109.5 . . ?
C006 C00A H00G 109.5 . . ?
H00E C00A H00F 109.5 . . ?
H00E C00A H00G 109.5 . . ?
H00F C00A H00G 109.5 . . ?
C007 C00B H00H 109.5 . . ?
C007 C00B H00I 109.5 . . ?
C007 C00B H00J 109.5 . . ?
H00H C00B H00I 109.5 . . ?
H00H C00B H00J 109.5 . . ?
H00I C00B H00J 109.5 . . ?
C009 C00C H00K 109.1 . . ?
C009 C00C H00L 109.1 . . ?
H00K C00C H00L 107.8 . . ?
C00F C00C C009 112.67(13) . . ?
C00F C00C H00K 109.1 . . ?
C00F C00C H00L 109.1 . . ?
C007 C00D H00M 109.5 . . ?
C007 C00D H00N 109.5 . . ?
C007 C00D H00O 109.5 . . ?
H00M C00D H00N 109.5 . . ?
H00M C00D H00O 109.5 . . ?
H00N C00D H00O 109.5 . . ?
C006 C00E H00P 109.5 . . ?
C006 C00E H00Q 109.5 . . ?
C006 C00E H00R 109.5 . . ?
H00P C00E H00Q 109.5 . . ?
H00P C00E H00R 109.5 . . ?
H00Q C00E H00R 109.5 . . ?
C00C C00F H00S 109.5 . . ?
C00C C00F H00T 109.5 . . ?
C00C C00F H00U 109.5 . . ?
H00S C00F H00T 109.5 . . ?
H00S C00F H00U 109.5 . . ?
H00T C00F H00U 109.5 . . ?

_olex2_date_sample_data_collection 2018-09-06
_olex2_date_sample_submission    2022-03-07
_olex2_submission_original_sample_id ml19
_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    Air-sensitive
