# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1588133'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H76 Cl2 N4 Si2'
_chemical_formula_weight         908.27

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   20.92430(10)
_cell_length_b                   20.92430(10)
_cell_length_c                   23.8905(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10459.89(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14607
_cell_measurement_theta_min      2.7760
_cell_measurement_theta_max      73.4850

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_min  0.69397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35549
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         67.46
_reflns_number_total             4706
_reflns_number_gt                4141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0696P)²+7.5219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4706
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.69169(2) 0.38317(2) 0.142448(18) 0.03725(14) Uani 1 1 d . . .
Si1 Si 0.64407(2) 0.30608(2) 0.107652(17) 0.02561(13) Uani 1 1 d . . .
N1 N 0.58646(6) 0.27737(6) 0.15118(5) 0.0247(3) Uani 1 1 d . . .
C1 C 0.51658(7) 0.28366(7) 0.14207(6) 0.0239(3) Uani 1 1 d . . .
H1 H 0.4990 0.3080 0.1746 0.029 Uiso 1 1 calc R . .
N2 N 0.60604(6) 0.32682(6) 0.04702(5) 0.0254(3) Uani 1 1 d . . .
C2 C 0.50099(7) 0.32142(8) 0.09020(7) 0.0266(3) Uani 1 1 d . . .
H2 H 0.4578 0.3349 0.0866 0.032 Uiso 1 1 calc R . .
C3 C 0.53996(8) 0.33834(7) 0.04865(7) 0.0268(3) Uani 1 1 d . . .
H3 H 0.5215 0.3599 0.0176 0.032 Uiso 1 1 calc R . .
C4 C 0.60915(7) 0.25730(8) 0.20589(7) 0.0268(3) Uani 1 1 d . . .
C5 C 0.60074(8) 0.29774(8) 0.25290(7) 0.0294(4) Uani 1 1 d . . .
C6 C 0.62453(9) 0.27728(9) 0.30448(7) 0.0373(4) Uani 1 1 d . . .
H6 H 0.6173 0.3028 0.3368 0.045 Uiso 1 1 calc R . .
C7 C 0.65830(10) 0.22095(10) 0.30967(8) 0.0420(4) Uani 1 1 d . . .
H7 H 0.6748 0.2084 0.3451 0.050 Uiso 1 1 calc R . .
C8 C 0.66799(9) 0.18289(9) 0.26332(8) 0.0379(4) Uani 1 1 d . . .
H8 H 0.6921 0.1447 0.2670 0.045 Uiso 1 1 calc R . .
C9 C 0.64309(8) 0.19933(8) 0.21109(7) 0.0305(4) Uani 1 1 d . . .
C10 C 0.65312(8) 0.15237(8) 0.16320(8) 0.0328(4) Uani 1 1 d . . .
H10 H 0.6353 0.1719 0.1284 0.039 Uiso 1 1 calc R . .
C11 C 0.72398(9) 0.13779(10) 0.15295(9) 0.0454(5) Uani 1 1 d . . .
H11A H 0.7469 0.1777 0.1452 0.068 Uiso 1 1 calc R . .
H11B H 0.7281 0.1090 0.1208 0.068 Uiso 1 1 calc R . .
H11C H 0.7422 0.1174 0.1862 0.068 Uiso 1 1 calc R . .
C12 C 0.61671(10) 0.08987(9) 0.17456(8) 0.0429(4) Uani 1 1 d . . .
H12A H 0.6324 0.0706 0.2093 0.064 Uiso 1 1 calc R . .
H12B H 0.6236 0.0601 0.1434 0.064 Uiso 1 1 calc R . .
H12C H 0.5710 0.0990 0.1781 0.064 Uiso 1 1 calc R . .
C13 C 0.56787(8) 0.36259(8) 0.25077(7) 0.0314(4) Uani 1 1 d . . .
H13 H 0.5581 0.3726 0.2108 0.038 Uiso 1 1 calc R . .
C14 C 0.61056(9) 0.41588(9) 0.27391(8) 0.0391(4) Uani 1 1 d . . .
H14A H 0.6179 0.4088 0.3139 0.059 Uiso 1 1 calc R . .
H14B H 0.5895 0.4573 0.2685 0.059 Uiso 1 1 calc R . .
H14C H 0.6516 0.4157 0.2541 0.059 Uiso 1 1 calc R . .
C15 C 0.50453(9) 0.36087(10) 0.28322(8) 0.0408(4) Uani 1 1 d . . .
H15A H 0.4761 0.3289 0.2665 0.061 Uiso 1 1 calc R . .
H15B H 0.4842 0.4030 0.2815 0.061 Uiso 1 1 calc R . .
H15C H 0.5129 0.3496 0.3224 0.061 Uiso 1 1 calc R . .
C16 C 0.64014(7) 0.33383(8) -0.00500(7) 0.0269(3) Uani 1 1 d . . .
C17 C 0.65397(8) 0.27885(8) -0.03658(7) 0.0321(4) Uani 1 1 d . . .
C18 C 0.69166(9) 0.28550(9) -0.08429(8) 0.0386(4) Uani 1 1 d . . .
H18 H 0.7025 0.2487 -0.1056 0.046 Uiso 1 1 calc R . .
C19 C 0.71346(9) 0.34457(10) -0.10112(8) 0.0417(4) Uani 1 1 d . . .
H19 H 0.7398 0.3481 -0.1334 0.050 Uiso 1 1 calc R . .
C20 C 0.69722(9) 0.39871(9) -0.07128(7) 0.0371(4) Uani 1 1 d . . .
H20 H 0.7110 0.4394 -0.0841 0.045 Uiso 1 1 calc R . .
C21 C 0.66083(8) 0.39449(8) -0.02252(7) 0.0299(3) Uani 1 1 d . . .
C22 C 0.64450(9) 0.45468(8) 0.00995(7) 0.0329(4) Uani 1 1 d . . .
H22 H 0.6244 0.4412 0.0460 0.040 Uiso 1 1 calc R . .
C23 C 0.59554(10) 0.49508(10) -0.02170(9) 0.0476(5) Uani 1 1 d . . .
H23A H 0.6149 0.5115 -0.0562 0.071 Uiso 1 1 calc R . .
H23B H 0.5820 0.5310 0.0019 0.071 Uiso 1 1 calc R . .
H23C H 0.5584 0.4687 -0.0311 0.071 Uiso 1 1 calc R . .
C24 C 0.70442(9) 0.49347(9) 0.02443(9) 0.0410(4) Uani 1 1 d . . .
H24A H 0.7347 0.4663 0.0448 0.062 Uiso 1 1 calc R . .
H24B H 0.6925 0.5300 0.0478 0.062 Uiso 1 1 calc R . .
H24C H 0.7244 0.5089 -0.0101 0.062 Uiso 1 1 calc R . .
C25 C 0.62865(9) 0.21367(9) -0.02064(8) 0.0389(4) Uani 1 1 d . . .
H25 H 0.6020 0.2190 0.0138 0.047 Uiso 1 1 calc R . .
C26 C 0.68272(12) 0.16734(10) -0.00652(11) 0.0578(6) Uani 1 1 d . . .
H26A H 0.7067 0.1572 -0.0406 0.087 Uiso 1 1 calc R . .
H26B H 0.6647 0.1280 0.0092 0.087 Uiso 1 1 calc R . .
H26C H 0.7114 0.1871 0.0209 0.087 Uiso 1 1 calc R . .
C27 C 0.58558(12) 0.18667(11) -0.06633(10) 0.0576(6) Uani 1 1 d . . .
H27A H 0.5494 0.2156 -0.0723 0.086 Uiso 1 1 calc R . .
H27B H 0.5697 0.1446 -0.0549 0.086 Uiso 1 1 calc R . .
H27C H 0.6100 0.1825 -0.1012 0.086 Uiso 1 1 calc R . .
H4 H 0.6973(10) 0.2692(10) 0.0977(8) 0.037(5) Uiso 1 1 d . . .


_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
Cl1 Si1 2.0703(6) . ?
Si1 N1 1.7014(13) . ?
Si1 N2 1.7086(13) . ?
N1 C4 1.453(2) . ?
N1 C1 1.4842(19) . ?
C1 C2 1.505(2) . ?
C1 C1 1.570(3) 3_655 ?
N2 C3 1.404(2) . ?
N2 C16 1.441(2) . ?
C2 C3 1.333(2) . ?
C4 C9 1.411(2) . ?
C4 C5 1.417(2) . ?
C5 C6 1.396(2) . ?
C5 C13 1.522(2) . ?
C6 C7 1.380(3) . ?
C7 C8 1.379(3) . ?
C8 C9 1.395(2) . ?
C9 C10 1.523(2) . ?
C10 C11 1.533(3) . ?
C10 C12 1.538(2) . ?
C13 C14 1.532(2) . ?
C13 C15 1.536(2) . ?
C16 C21 1.405(2) . ?
C16 C17 1.406(2) . ?
C17 C18 1.393(2) . ?
C17 C25 1.512(2) . ?
C18 C19 1.378(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.394(2) . ?
C21 C22 1.518(2) . ?
C22 C23 1.528(3) . ?
C22 C24 1.533(3) . ?
C25 C27 1.524(3) . ?
C25 C26 1.528(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
N1 Si1 N2 106.13(6) . . ?
N1 Si1 Cl1 111.76(5) . . ?
N2 Si1 Cl1 111.51(5) . . ?
C4 N1 C1 118.65(12) . . ?
C4 N1 Si1 114.86(10) . . ?
C1 N1 Si1 125.25(10) . . ?
N1 C1 C2 112.38(12) . . ?
N1 C1 C1 110.85(15) . 3_655 ?
C2 C1 C1 112.03(10) . 3_655 ?
C3 N2 C16 119.60(13) . . ?
C3 N2 Si1 118.61(11) . . ?
C16 N2 Si1 121.78(10) . . ?
C3 C2 C1 128.32(15) . . ?
C2 C3 N2 125.28(15) . . ?
C9 C4 C5 120.41(15) . . ?
C9 C4 N1 119.49(14) . . ?
C5 C4 N1 119.98(14) . . ?
C6 C5 C4 118.16(16) . . ?
C6 C5 C13 117.64(15) . . ?
C4 C5 C13 124.20(14) . . ?
C7 C6 C5 121.59(17) . . ?
C8 C7 C6 119.77(16) . . ?
C7 C8 C9 121.38(17) . . ?
C8 C9 C4 118.60(16) . . ?
C8 C9 C10 117.47(16) . . ?
C4 C9 C10 123.92(15) . . ?
C9 C10 C11 112.45(15) . . ?
C9 C10 C12 110.36(15) . . ?
C11 C10 C12 109.77(15) . . ?
C5 C13 C14 111.93(14) . . ?
C5 C13 C15 110.62(14) . . ?
C14 C13 C15 109.75(14) . . ?
C21 C16 C17 121.07(15) . . ?
C21 C16 N2 120.11(14) . . ?
C17 C16 N2 118.79(14) . . ?
C18 C17 C16 118.29(16) . . ?
C18 C17 C25 119.64(16) . . ?
C16 C17 C25 122.07(15) . . ?
C19 C18 C17 121.06(17) . . ?
C18 C19 C20 120.26(16) . . ?
C19 C20 C21 120.92(17) . . ?
C20 C21 C16 118.31(16) . . ?
C20 C21 C22 119.82(15) . . ?
C16 C21 C22 121.87(14) . . ?
C21 C22 C23 110.91(15) . . ?
C21 C22 C24 111.74(15) . . ?
C23 C22 C24 111.53(15) . . ?
C17 C25 C27 111.17(17) . . ?
C17 C25 C26 111.62(16) . . ?
C27 C25 C26 111.15(18) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1588134'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H38 Cl2 N2 Si'
_chemical_formula_weight         489.58

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   16.9139(4)
_cell_length_b                   6.73970(10)
_cell_length_c                   24.2997(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.840(2)
_cell_angle_gamma                90.00
_cell_volume                     2755.66(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3975
_cell_measurement_theta_min      3.6430
_cell_measurement_theta_max      73.3740

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_min  0.32561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9614
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         67.49
_reflns_number_total             4943
_reflns_number_gt                4127
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.4484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4943
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.33875(3) 0.26260(7) 0.05851(2) 0.02835(14) Uani 1 1 d . . .
Si1 Si 0.23647(3) 0.12104(7) 0.09097(2) 0.01824(14) Uani 1 1 d . . .
N1 N 0.15090(9) 0.0158(2) 0.13094(6) 0.0190(3) Uani 1 1 d . . .
Cl2 Cl 0.15611(3) 0.21031(7) 0.02449(2) 0.02510(13) Uani 1 1 d . . .
N2 N 0.27209(9) -0.1256(2) 0.07972(7) 0.0181(3) Uani 1 1 d . . .
C3 C 0.22668(12) -0.2914(3) 0.07817(8) 0.0222(4) Uani 1 1 d . . .
H3 H 0.2480 -0.4059 0.0623 0.027 Uiso 1 1 calc R . .
C1 C 0.12040(11) -0.1634(3) 0.12620(8) 0.0214(4) Uani 1 1 d . . .
H1 H 0.0738 -0.1916 0.1436 0.026 Uiso 1 1 calc R . .
C6 C 0.12276(13) 0.3471(3) 0.24957(9) 0.0297(5) Uani 1 1 d . . .
H6 H 0.1496 0.3821 0.2845 0.036 Uiso 1 1 calc R . .
C16 C 0.35180(11) -0.1662(3) 0.06349(8) 0.0203(4) Uani 1 1 d . . .
C4 C 0.11421(11) 0.1561(3) 0.16591(8) 0.0192(4) Uani 1 1 d . . .
C2 C 0.15344(12) -0.3124(3) 0.09688(9) 0.0251(5) Uani 1 1 d . . .
H2 H 0.1247 -0.4322 0.0895 0.030 Uiso 1 1 calc R . .
C17 C 0.41477(12) -0.1762(3) 0.10511(9) 0.0251(4) Uani 1 1 d . . .
C13 C 0.22808(12) 0.0864(3) 0.24051(9) 0.0278(5) Uani 1 1 d . . .
H13 H 0.2530 0.0307 0.2083 0.033 Uiso 1 1 calc R . .
C5 C 0.15511(12) 0.2019(3) 0.21762(8) 0.0234(4) Uani 1 1 d . . .
C21 C 0.36145(12) -0.1997(3) 0.00758(9) 0.0230(4) Uani 1 1 d . . .
C9 C 0.04085(12) 0.2429(3) 0.14743(8) 0.0223(4) Uani 1 1 d . . .
C8 C 0.01167(13) 0.3883(3) 0.18137(9) 0.0283(5) Uani 1 1 d . . .
H8 H -0.0373 0.4521 0.1697 0.034 Uiso 1 1 calc R . .
C10 C -0.01051(12) 0.1772(3) 0.09565(9) 0.0260(5) Uani 1 1 d . . .
H10 H 0.0229 0.0926 0.0734 0.031 Uiso 1 1 calc R . .
C22 C 0.29394(13) -0.1897(3) -0.03850(9) 0.0266(5) Uani 1 1 d . . .
H22 H 0.2446 -0.1524 -0.0215 0.032 Uiso 1 1 calc R . .
C18 C 0.48961(13) -0.2253(3) 0.08983(10) 0.0296(5) Uani 1 1 d . . .
H18 H 0.5335 -0.2350 0.1174 0.036 Uiso 1 1 calc R . .
C19 C 0.50087(13) -0.2602(3) 0.03507(10) 0.0312(5) Uani 1 1 d . . .
H19 H 0.5522 -0.2929 0.0253 0.037 Uiso 1 1 calc R . .
C7 C 0.05220(13) 0.4409(3) 0.23126(9) 0.0311(5) Uani 1 1 d . . .
H7 H 0.0317 0.5417 0.2531 0.037 Uiso 1 1 calc R . .
C20 C 0.43789(13) -0.2475(3) -0.00514(10) 0.0289(5) Uani 1 1 d . . .
H20 H 0.4465 -0.2718 -0.0426 0.035 Uiso 1 1 calc R . .
C25 C 0.40235(13) -0.1410(4) 0.16537(9) 0.0355(5) Uani 1 1 d . . .
H25 H 0.3572 -0.0456 0.1659 0.043 Uiso 1 1 calc R . .
C24 C 0.27957(15) -0.3919(4) -0.06635(10) 0.0377(6) Uani 1 1 d . . .
H24A H 0.3269 -0.4314 -0.0838 0.057 Uiso 1 1 calc R . .
H24B H 0.2339 -0.3831 -0.0945 0.057 Uiso 1 1 calc R . .
H24C H 0.2687 -0.4908 -0.0385 0.057 Uiso 1 1 calc R . .
C11 C -0.04237(14) 0.3504(4) 0.05932(10) 0.0406(6) Uani 1 1 d . . .
H11A H -0.0782 0.4307 0.0795 0.061 Uiso 1 1 calc R . .
H11B H -0.0714 0.2989 0.0254 0.061 Uiso 1 1 calc R . .
H11C H 0.0021 0.4325 0.0499 0.061 Uiso 1 1 calc R . .
C12 C -0.07979(12) 0.0496(4) 0.11190(9) 0.0324(5) Uani 1 1 d . . .
H12A H -0.0587 -0.0670 0.1326 0.049 Uiso 1 1 calc R . .
H12B H -0.1125 0.0065 0.0784 0.049 Uiso 1 1 calc R . .
H12C H -0.1123 0.1279 0.1351 0.049 Uiso 1 1 calc R . .
C14 C 0.20315(16) -0.0886(4) 0.27466(12) 0.0522(7) Uani 1 1 d . . .
H14A H 0.1786 -0.0390 0.3068 0.078 Uiso 1 1 calc R . .
H14B H 0.2500 -0.1683 0.2872 0.078 Uiso 1 1 calc R . .
H14C H 0.1648 -0.1708 0.2519 0.078 Uiso 1 1 calc R . .
C27 C 0.47382(16) -0.0479(5) 0.19907(12) 0.0586(8) Uani 1 1 d . . .
H27A H 0.5184 -0.1414 0.2018 0.088 Uiso 1 1 calc R . .
H27B H 0.4599 -0.0163 0.2363 0.088 Uiso 1 1 calc R . .
H27C H 0.4891 0.0740 0.1809 0.088 Uiso 1 1 calc R . .
C23 C 0.30900(14) -0.0299(4) -0.08106(10) 0.0376(6) Uani 1 1 d . . .
H23A H 0.3147 0.0995 -0.0627 0.056 Uiso 1 1 calc R . .
H23B H 0.2641 -0.0256 -0.1099 0.056 Uiso 1 1 calc R . .
H23C H 0.3578 -0.0613 -0.0978 0.056 Uiso 1 1 calc R . .
C15 C 0.29082(17) 0.2106(5) 0.27384(13) 0.0561(8) Uani 1 1 d . . .
H15A H 0.3045 0.3251 0.2518 0.084 Uiso 1 1 calc R . .
H15B H 0.3384 0.1298 0.2834 0.084 Uiso 1 1 calc R . .
H15C H 0.2700 0.2569 0.3078 0.084 Uiso 1 1 calc R . .
C26 C 0.37774(19) -0.3310(5) 0.19249(12) 0.0599(8) Uani 1 1 d . . .
H26A H 0.3273 -0.3780 0.1736 0.090 Uiso 1 1 calc R . .
H26B H 0.3713 -0.3054 0.2315 0.090 Uiso 1 1 calc R . .
H26C H 0.4187 -0.4324 0.1899 0.090 Uiso 1 1 calc R . .
H4 H 0.2500(13) 0.251(3) 0.1343(10) 0.028(6) Uiso 1 1 d . . .


_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
Cl1 Si1 2.1916(7) . ?
Si1 N2 1.7985(16) . ?
Si1 N1 1.9565(16) . ?
Si1 Cl2 2.0909(7) . ?
N1 C1 1.314(3) . ?
N1 C4 1.452(2) . ?
N2 C3 1.354(2) . ?
N2 C16 1.468(2) . ?
C3 C2 1.370(3) . ?
C1 C2 1.382(3) . ?
C6 C7 1.383(3) . ?
C6 C5 1.395(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.403(3) . ?
C4 C9 1.404(3) . ?
C4 C5 1.406(3) . ?
C17 C18 1.395(3) . ?
C17 C25 1.519(3) . ?
C13 C5 1.516(3) . ?
C13 C15 1.519(3) . ?
C13 C14 1.526(3) . ?
C21 C20 1.397(3) . ?
C21 C22 1.517(3) . ?
C9 C8 1.402(3) . ?
C9 C10 1.520(3) . ?
C8 C7 1.377(3) . ?
C10 C11 1.528(3) . ?
C10 C12 1.537(3) . ?
C22 C24 1.530(3) . ?
C22 C23 1.533(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.373(3) . ?
C25 C26 1.518(4) . ?
C25 C27 1.525(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
N2 Si1 N1 90.94(7) . . ?
N2 Si1 Cl2 110.49(6) . . ?
N1 Si1 Cl2 91.85(5) . . ?
N2 Si1 Cl1 93.37(5) . . ?
N1 Si1 Cl1 170.93(6) . . ?
Cl2 Si1 Cl1 94.10(3) . . ?
C1 N1 C4 117.56(16) . . ?
C1 N1 Si1 126.42(13) . . ?
C4 N1 Si1 115.84(12) . . ?
C3 N2 C16 111.88(15) . . ?
C3 N2 Si1 124.68(13) . . ?
C16 N2 Si1 122.94(12) . . ?
N2 C3 C2 127.30(18) . . ?
N1 C1 C2 122.51(18) . . ?
C7 C6 C5 121.1(2) . . ?
C17 C16 C21 122.63(18) . . ?
C17 C16 N2 117.96(17) . . ?
C21 C16 N2 119.37(18) . . ?
C9 C4 C5 122.23(18) . . ?
C9 C4 N1 120.05(18) . . ?
C5 C4 N1 117.72(17) . . ?
C3 C2 C1 121.51(19) . . ?
C16 C17 C18 117.75(19) . . ?
C16 C17 C25 121.44(18) . . ?
C18 C17 C25 120.8(2) . . ?
C5 C13 C15 114.3(2) . . ?
C5 C13 C14 109.66(18) . . ?
C15 C13 C14 110.6(2) . . ?
C6 C5 C4 117.78(19) . . ?
C6 C5 C13 120.44(19) . . ?
C4 C5 C13 121.58(18) . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C22 119.41(18) . . ?
C16 C21 C22 123.67(17) . . ?
C8 C9 C4 117.1(2) . . ?
C8 C9 C10 119.00(19) . . ?
C4 C9 C10 123.72(18) . . ?
C7 C8 C9 121.6(2) . . ?
C9 C10 C11 113.17(19) . . ?
C9 C10 C12 109.68(16) . . ?
C11 C10 C12 110.02(18) . . ?
C21 C22 C24 111.13(18) . . ?
C21 C22 C23 111.41(18) . . ?
C24 C22 C23 110.94(18) . . ?
C19 C18 C17 120.9(2) . . ?
C20 C19 C18 120.1(2) . . ?
C8 C7 C6 120.1(2) . . ?
C19 C20 C21 121.7(2) . . ?
C26 C25 C17 111.0(2) . . ?
C26 C25 C27 110.6(2) . . ?
C17 C25 C27 113.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1588136'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H37 Cl N2 Si'
_chemical_formula_weight         453.13

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   11.8229(3)
_cell_length_b                   6.68690(10)
_cell_length_c                   16.5376(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.272(2)
_cell_angle_gamma                90.00
_cell_volume                     1307.12(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5203
_cell_measurement_theta_min      3.7240
_cell_measurement_theta_max      73.2510

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_min  0.73861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 Because the whole molecule is disordered over two 
orientations with refined site occupancies of 0.82 
and 0.18, a twin phenomenon cannot be excluded.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8272
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         67.50
_reflns_number_total             4140
_reflns_number_gt                4017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+0.4648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.472(16)
_refine_ls_number_reflns         4140
_refine_ls_number_parameters     429
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.51162(5) 0.47170(11) 0.31786(4) 0.03030(16) Uani 0.8241(19) 1 d P A 1
Si1 Si 0.66514(5) 0.40006(11) 0.25142(4) 0.02222(16) Uani 0.8241(19) 1 d P A 1
N1 N 0.74862(18) 0.3051(3) 0.34041(12) 0.0214(4) Uani 0.8241(19) 1 d P A 1
C1 C 0.7419(5) 0.1224(9) 0.3734(3) 0.0245(14) Uani 0.8241(19) 1 d P A 1
H1 H 0.7803 0.1003 0.4237 0.029 Uiso 0.8241(19) 1 calc PR A 1
C16 C 0.5824(3) 0.1231(7) 0.13724(17) 0.0221(8) Uani 0.8241(19) 1 d PU A 1
N1B N 0.7466(10) 0.9017(19) 0.3418(6) 0.043(3) Uiso 0.1759(19) 1 d PD A 2
N2 N 0.6271(2) 0.1414(5) 0.21958(14) 0.0217(5) Uani 0.8241(19) 1 d P A 1
C2 C 0.6833(2) -0.0344(4) 0.33947(15) 0.0281(5) Uani 0.8241(19) 1 d P A 1
H2 H 0.6771 -0.1552 0.3693 0.034 Uiso 0.8241(19) 1 calc PR A 1
C3 C 0.6327(2) -0.0229(4) 0.26289(15) 0.0253(5) Uani 0.8241(19) 1 d P A 1
H3 H 0.6001 -0.1411 0.2406 0.030 Uiso 0.8241(19) 1 calc PR A 1
C4 C 0.81472(19) 0.4538(4) 0.38398(14) 0.0233(5) Uani 0.8241(19) 1 d P A 1
C5 C 0.9128(2) 0.5301(4) 0.34795(15) 0.0255(6) Uani 0.8241(19) 1 d P A 1
C6 C 0.9733(2) 0.6775(5) 0.38886(18) 0.0330(6) Uani 0.8241(19) 1 d P A 1
H6 H 1.0391 0.7322 0.3653 0.040 Uiso 0.8241(19) 1 calc PR A 1
C7 C 0.9395(3) 0.7467(4) 0.46383(18) 0.0344(6) Uani 0.8241(19) 1 d P A 1
H7 H 0.9820 0.8480 0.4910 0.041 Uiso 0.8241(19) 1 calc PR A 1
C8 C 0.8447(2) 0.6688(5) 0.49865(17) 0.0317(6) Uani 0.8241(19) 1 d P A 1
H8 H 0.8234 0.7155 0.5504 0.038 Uiso 0.8241(19) 1 calc PR A 1
C9 C 0.7789(2) 0.5227(4) 0.45988(14) 0.0246(6) Uani 0.8241(19) 1 d P A 1
C10 C 0.6752(2) 0.4413(4) 0.50242(15) 0.0295(6) Uani 0.8241(19) 1 d P A 1
H10 H 0.6336 0.3522 0.4633 0.035 Uiso 0.8241(19) 1 calc PR A 1
C11 C 0.5923(6) 0.6117(10) 0.5276(5) 0.0472(19) Uani 0.8241(19) 1 d P A 1
H11A H 0.6315 0.7036 0.5649 0.071 Uiso 0.8241(19) 1 calc PR A 1
H11B H 0.5270 0.5531 0.5544 0.071 Uiso 0.8241(19) 1 calc PR A 1
H11C H 0.5664 0.6850 0.4794 0.071 Uiso 0.8241(19) 1 calc PR A 1
C12 C 0.7113(3) 0.3139(6) 0.57549(19) 0.0444(8) Uani 0.8241(19) 1 d P A 1
H12A H 0.7566 0.2004 0.5573 0.067 Uiso 0.8241(19) 1 calc PR A 1
H12B H 0.6439 0.2644 0.6025 0.067 Uiso 0.8241(19) 1 calc PR A 1
H12C H 0.7565 0.3955 0.6134 0.067 Uiso 0.8241(19) 1 calc PR A 1
C13 C 0.9536(2) 0.4443(5) 0.26823(15) 0.0318(6) Uani 0.8241(19) 1 d P A 1
H13 H 0.8854 0.4256 0.2322 0.038 Uiso 0.8241(19) 1 calc PR A 1
C14 C 1.0069(3) 0.2383(5) 0.2813(2) 0.0427(8) Uani 0.8241(19) 1 d P A 1
H14A H 1.0263 0.1807 0.2289 0.064 Uiso 0.8241(19) 1 calc PR A 1
H14B H 0.9530 0.1506 0.3081 0.064 Uiso 0.8241(19) 1 calc PR A 1
H14C H 1.0756 0.2514 0.3151 0.064 Uiso 0.8241(19) 1 calc PR A 1
C15 C 1.0351(6) 0.5779(12) 0.2236(5) 0.0504(16) Uani 0.8241(19) 1 d P A 1
H15A H 1.0031 0.7127 0.2187 0.076 Uiso 0.8241(19) 1 calc PR A 1
H15B H 1.0475 0.5232 0.1696 0.076 Uiso 0.8241(19) 1 calc PR A 1
H15C H 1.1073 0.5842 0.2538 0.076 Uiso 0.8241(19) 1 calc PR A 1
C17 C 0.6609(3) 0.1198(9) 0.0749(3) 0.0263(10) Uani 0.8241(19) 1 d PU A 1
C18 C 0.6184(7) 0.1080(13) -0.0045(3) 0.0300(13) Uani 0.8241(19) 1 d PU A 1
H18 H 0.6699 0.1040 -0.0478 0.036 Uiso 0.8241(19) 1 calc PR A 1
C19 C 0.5030(7) 0.1020(14) -0.0217(4) 0.0293(14) Uani 0.8241(19) 1 d PU A 1
H19 H 0.4762 0.0973 -0.0762 0.035 Uiso 0.8241(19) 1 calc PR A 1
C20 C 0.4281(6) 0.1027(13) 0.0403(4) 0.0280(12) Uani 0.8241(19) 1 d PU A 1
H20 H 0.3492 0.0961 0.0281 0.034 Uiso 0.8241(19) 1 calc PR A 1
C21 C 0.4651(3) 0.1128(8) 0.1217(3) 0.0228(9) Uani 0.8241(19) 1 d PU A 1
C22 C 0.3788(4) 0.1094(8) 0.1883(3) 0.0282(10) Uani 0.8241(19) 1 d PU A 1
H22 H 0.4223 0.1254 0.2404 0.034 Uiso 0.8241(19) 1 calc PR A 1
C23 C 0.2977(5) 0.2825(8) 0.1829(4) 0.0413(11) Uani 0.8241(19) 1 d PU A 1
H23A H 0.2526 0.2727 0.1326 0.062 Uiso 0.8241(19) 1 calc PR A 1
H23B H 0.3403 0.4082 0.1833 0.062 Uiso 0.8241(19) 1 calc PR A 1
H23C H 0.2475 0.2794 0.2292 0.062 Uiso 0.8241(19) 1 calc PR A 1
C24 C 0.3197(6) -0.0974(10) 0.1922(4) 0.0471(13) Uani 0.8241(19) 1 d PU A 1
H24A H 0.2666 -0.0983 0.2368 0.071 Uiso 0.8241(19) 1 calc PR A 1
H24B H 0.3767 -0.2020 0.2010 0.071 Uiso 0.8241(19) 1 calc PR A 1
H24C H 0.2784 -0.1226 0.1411 0.071 Uiso 0.8241(19) 1 calc PR A 1
C25 C 0.7876(4) 0.1222(9) 0.0914(3) 0.0332(12) Uani 0.8241(19) 1 d P A 1
H25 H 0.8018 0.1524 0.1500 0.040 Uiso 0.8241(19) 1 calc PR A 1
C26 C 0.8360(4) -0.0875(8) 0.0729(4) 0.0643(13) Uani 0.8241(19) 1 d P A 1
H26A H 0.8247 -0.1173 0.0153 0.096 Uiso 0.8241(19) 1 calc PR A 1
H26B H 0.7968 -0.1880 0.1051 0.096 Uiso 0.8241(19) 1 calc PR A 1
H26C H 0.9170 -0.0901 0.0867 0.096 Uiso 0.8241(19) 1 calc PR A 1
C27 C 0.8503(3) 0.2731(9) 0.0417(3) 0.0599(13) Uani 0.8241(19) 1 d P A 1
H27A H 0.9309 0.2699 0.0568 0.090 Uiso 0.8241(19) 1 calc PR A 1
H27B H 0.8200 0.4071 0.0519 0.090 Uiso 0.8241(19) 1 calc PR A 1
H27C H 0.8406 0.2407 -0.0158 0.090 Uiso 0.8241(19) 1 calc PR A 1
C1B C 0.742(4) 1.092(3) 0.368(2) 0.058(16) Uiso 0.1759(19) 1 d PD A 2
H1B H 0.7906 1.1220 0.4127 0.070 Uiso 0.1759(19) 1 calc PR A 2
Cl2B Cl 0.5090(3) 0.7432(8) 0.3181(2) 0.0559(14) Uani 0.1759(19) 1 d P A 2
Si2B Si 0.6633(4) 0.8082(8) 0.2522(2) 0.0438(13) Uani 0.1759(19) 1 d PD A 2
N2B N 0.6266(18) 1.0660(16) 0.2185(11) 0.054(7) Uiso 0.1759(19) 1 d PD A 2
C2B C 0.6782(15) 1.246(3) 0.3409(8) 0.046(4) Uiso 0.1759(19) 1 d PD A 2
H2B H 0.6656 1.3607 0.3734 0.056 Uiso 0.1759(19) 1 calc PR A 2
C3B C 0.6330(14) 1.230(2) 0.2648(8) 0.049(4) Uiso 0.1759(19) 1 d PD A 2
H3B H 0.6024 1.3492 0.2419 0.059 Uiso 0.1759(19) 1 calc PR A 2
C4B C 0.8157(11) 0.753(2) 0.3861(7) 0.047(4) Uiso 0.1759(19) 1 d PD A 2
C5B C 0.9115(10) 0.678(2) 0.3515(8) 0.045(4) Uiso 0.1759(19) 1 d PD A 2
C6B C 0.9726(12) 0.533(2) 0.3902(8) 0.044(4) Uiso 0.1759(19) 1 d PD A 2
H6B H 1.0379 0.4791 0.3659 0.053 Uiso 0.1759(19) 1 calc PR A 2
C7B C 0.9396(12) 0.466(3) 0.4646(9) 0.061(4) Uiso 0.1759(19) 1 d PD A 2
H7B H 0.9835 0.3688 0.4931 0.073 Uiso 0.1759(19) 1 calc PR A 2
C8B C 0.8425(12) 0.540(3) 0.4971(10) 0.048(4) Uiso 0.1759(19) 1 d PD A 2
H8B H 0.8171 0.4864 0.5467 0.058 Uiso 0.1759(19) 1 calc PR A 2
C9B C 0.7815(12) 0.689(2) 0.4604(8) 0.049(4) Uiso 0.1759(19) 1 d PD A 2
C10B C 0.9521(14) 0.767(2) 0.2696(8) 0.052(4) Uiso 0.1759(19) 1 d PD A 2
H10B H 0.8832 0.7860 0.2342 0.062 Uiso 0.1759(19) 1 calc PR A 2
C11B C 1.031(2) 0.628(4) 0.2249(19) 0.031(7) Uiso 0.1759(19) 1 d PD A 2
H11D H 1.0314 0.6640 0.1676 0.047 Uiso 0.1759(19) 1 calc PR A 2
H11E H 1.0045 0.4894 0.2304 0.047 Uiso 0.1759(19) 1 calc PR A 2
H11F H 1.1077 0.6391 0.2481 0.047 Uiso 0.1759(19) 1 calc PR A 2
C12B C 1.0067(16) 0.973(3) 0.2805(11) 0.065(5) Uiso 0.1759(19) 1 d PD A 2
H12D H 1.0709 0.9626 0.3188 0.097 Uiso 0.1759(19) 1 calc PR A 2
H12E H 0.9510 1.0669 0.3014 0.097 Uiso 0.1759(19) 1 calc PR A 2
H12F H 1.0334 1.0207 0.2282 0.097 Uiso 0.1759(19) 1 calc PR A 2
C13B C 0.6744(12) 0.775(2) 0.5015(9) 0.053(4) Uiso 0.1759(19) 1 d PD A 2
H13B H 0.6291 0.8597 0.4628 0.063 Uiso 0.1759(19) 1 calc PR A 2
C14B C 0.7118(17) 0.895(3) 0.5758(10) 0.064(5) Uiso 0.1759(19) 1 d PD A 2
H14D H 0.6453 0.9528 0.6014 0.096 Uiso 0.1759(19) 1 calc PR A 2
H14E H 0.7627 1.0028 0.5595 0.096 Uiso 0.1759(19) 1 calc PR A 2
H14F H 0.7514 0.8070 0.6143 0.096 Uiso 0.1759(19) 1 calc PR A 2
C16B C 0.588(2) 1.079(5) 0.1332(11) 0.052(10) Uiso 0.1759(19) 1 d PD A 2
C17B C 0.6610(18) 1.083(6) 0.0700(17) 0.046(10) Uiso 0.1759(19) 1 d PD A 2
C18B C 0.615(4) 1.089(8) -0.006(2) 0.049(11) Uiso 0.1759(19) 1 d PD A 2
H18B H 0.6612 1.0951 -0.0525 0.058 Uiso 0.1759(19) 1 calc PR A 2
C19B C 0.499(4) 1.087(9) -0.015(2) 0.044(10) Uiso 0.1759(19) 1 d PD A 2
H19B H 0.4655 1.0853 -0.0674 0.053 Uiso 0.1759(19) 1 calc PR A 2
C20B C 0.431(3) 1.086(8) 0.0511(17) 0.034(8) Uiso 0.1759(19) 1 d PD A 2
H20B H 0.3513 1.0897 0.0425 0.041 Uiso 0.1759(19) 1 calc PR A 2
C21B C 0.473(2) 1.082(6) 0.1286(16) 0.047(10) Uiso 0.1759(19) 1 d PD A 2
C22B C 0.3940(19) 1.091(4) 0.2032(13) 0.029(6) Uiso 0.1759(19) 1 d PD A 2
H22B H 0.4327 1.0746 0.2572 0.035 Uiso 0.1759(19) 1 calc PR A 2
C23B C 0.300(2) 0.940(4) 0.184(3) 0.047(9) Uiso 0.1759(19) 1 d PD A 2
H23D H 0.2458 0.9391 0.2277 0.070 Uiso 0.1759(19) 1 calc PR A 2
H23E H 0.3329 0.8064 0.1781 0.070 Uiso 0.1759(19) 1 calc PR A 2
H23F H 0.2612 0.9781 0.1331 0.070 Uiso 0.1759(19) 1 calc PR A 2
C24B C 0.317(4) 1.273(6) 0.194(3) 0.096(19) Uiso 0.1759(19) 1 d PD A 2
H24D H 0.2737 1.2641 0.1430 0.144 Uiso 0.1759(19) 1 calc PR A 2
H24E H 0.3632 1.3950 0.1941 0.144 Uiso 0.1759(19) 1 calc PR A 2
H24F H 0.2648 1.2779 0.2392 0.144 Uiso 0.1759(19) 1 calc PR A 2
C25B C 0.7926(17) 1.068(4) 0.0848(14) 0.024(6) Uiso 0.1759(19) 1 d PD A 2
H25B H 0.8002 1.0445 0.1444 0.029 Uiso 0.1759(19) 1 calc PR A 2
C26B C 0.843(5) 0.870(9) 0.047(3) 0.15(2) Uiso 0.1759(19) 1 d P A 2
H26D H 0.8613 0.8945 -0.0096 0.218 Uiso 0.1759(19) 1 calc PR A 2
H26E H 0.7862 0.7631 0.0497 0.218 Uiso 0.1759(19) 1 calc PR A 2
H26F H 0.9110 0.8307 0.0774 0.218 Uiso 0.1759(19) 1 calc PR A 2
C27B C 0.835(3) 1.290(6) 0.0749(18) 0.077(10) Uiso 0.1759(19) 1 d P A 2
H27D H 0.8229 1.3332 0.0188 0.116 Uiso 0.1759(19) 1 calc PR A 2
H27E H 0.9162 1.2971 0.0889 0.116 Uiso 0.1759(19) 1 calc PR A 2
H27F H 0.7933 1.3780 0.1110 0.116 Uiso 0.1759(19) 1 calc PR A 2
C15B C 0.609(3) 0.588(4) 0.525(2) 0.030(7) Uiso 0.1759(19) 1 d PD A 2
H15D H 0.6491 0.5199 0.5700 0.045 Uiso 0.1759(19) 1 calc PR A 2
H15E H 0.6020 0.4976 0.4790 0.045 Uiso 0.1759(19) 1 calc PR A 2
H15F H 0.5331 0.6263 0.5429 0.045 Uiso 0.1759(19) 1 calc PR 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
Cl1 Si1 2.1954(9) . ?
Si1 N2 1.860(3) . ?
Si1 N1 1.865(2) . ?
N1 C1 1.341(6) . ?
N1 C4 1.447(3) . ?
C1 C2 1.370(7) . ?
C16 C17 1.403(4) . ?
C16 C21 1.407(4) . ?
C16 N2 1.455(3) . ?
N1B C1B 1.345(10) . ?
N1B C4B 1.472(9) . ?
N1B Si2B 1.869(8) . ?
N2 C3 1.312(4) . ?
C2 C3 1.391(4) . ?
C4 C9 1.411(3) . ?
C4 C5 1.411(4) . ?
C5 C6 1.386(4) . ?
C5 C13 1.526(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.527(4) . ?
C10 C12 1.531(4) . ?
C10 C11 1.566(7) . ?
C13 C15 1.517(7) . ?
C13 C14 1.528(4) . ?
C17 C18 1.397(4) . ?
C17 C25 1.517(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.370(5) . ?
C20 C21 1.407(5) . ?
C21 C22 1.518(4) . ?
C22 C23 1.504(6) . ?
C22 C24 1.551(6) . ?
C25 C27 1.506(7) . ?
C25 C26 1.548(7) . ?
C1B C2B 1.346(10) . ?
Cl2B Si2B 2.189(6) . ?
Si2B N2B 1.860(9) . ?
N2B C3B 1.339(10) . ?
N2B C16B 1.475(10) . ?
C2B C3B 1.361(10) . ?
C4B C9B 1.371(9) . ?
C4B C5B 1.374(9) . ?
C5B C6B 1.360(10) . ?
C5B C10B 1.564(9) . ?
C6B C7B 1.375(10) . ?
C7B C8B 1.372(10) . ?
C8B C9B 1.363(10) . ?
C9B C13B 1.561(9) . ?
C10B C11B 1.522(10) . ?
C10B C12B 1.528(10) . ?
C13B C14B 1.525(10) . ?
C13B C15B 1.530(10) . ?
C16B C21B 1.364(10) . ?
C16B C17B 1.368(10) . ?
C17B C18B 1.368(10) . ?
C17B C25B 1.573(10) . ?
C18B C19B 1.370(10) . ?
C19B C20B 1.369(10) . ?
C20B C21B 1.363(10) . ?
C21B C22B 1.565(10) . ?
C22B C23B 1.528(10) . ?
C22B C24B 1.529(10) . ?
C25B C27B 1.58(4) . ?
C25B C26B 1.58(6) . ?

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 N1 91.57(10) . . ?
N2 Si1 Cl1 98.46(8) . . ?
N1 Si1 Cl1 96.22(7) . . ?
C1 N1 C4 117.4(3) . . ?
C1 N1 Si1 126.6(3) . . ?
C4 N1 Si1 115.44(16) . . ?
N1 C1 C2 124.3(3) . . ?
C17 C16 C21 122.0(3) . . ?
C17 C16 N2 117.2(3) . . ?
C21 C16 N2 120.8(3) . . ?
C1B N1B C4B 120.4(14) . . ?
C1B N1B Si2B 123.1(15) . . ?
C4B N1B Si2B 116.4(9) . . ?
C3 N2 C16 116.9(3) . . ?
C3 N2 Si1 127.95(19) . . ?
C16 N2 Si1 115.1(3) . . ?
C1 C2 C3 122.3(3) . . ?
N2 C3 C2 124.0(3) . . ?
C9 C4 C5 121.6(2) . . ?
C9 C4 N1 119.9(2) . . ?
C5 C4 N1 118.6(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C13 121.3(2) . . ?
C4 C5 C13 120.5(2) . . ?
C5 C6 C7 121.1(3) . . ?
C8 C7 C6 120.1(3) . . ?
C7 C8 C9 121.6(3) . . ?
C8 C9 C4 117.5(2) . . ?
C8 C9 C10 118.9(2) . . ?
C4 C9 C10 123.6(2) . . ?
C9 C10 C12 110.5(2) . . ?
C9 C10 C11 112.1(3) . . ?
C12 C10 C11 111.1(4) . . ?
C15 C13 C5 114.5(4) . . ?
C15 C13 C14 109.6(4) . . ?
C5 C13 C14 110.8(2) . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 C25 120.2(5) . . ?
C16 C17 C25 122.3(4) . . ?
C19 C18 C17 121.7(7) . . ?
C20 C19 C18 119.7(7) . . ?
C19 C20 C21 121.5(6) . . ?
C20 C21 C16 117.5(4) . . ?
C20 C21 C22 119.6(4) . . ?
C16 C21 C22 122.9(4) . . ?
C23 C22 C21 112.5(4) . . ?
C23 C22 C24 113.7(5) . . ?
C21 C22 C24 110.7(4) . . ?
C27 C25 C17 113.8(4) . . ?
C27 C25 C26 108.1(5) . . ?
C17 C25 C26 108.8(4) . . ?
N1B C1B C2B 130(2) . . ?
N2B Si2B N1B 92.5(7) . . ?
N2B Si2B Cl2B 98.1(7) . . ?
N1B Si2B Cl2B 95.9(4) . . ?
C3B N2B C16B 120.8(16) . . ?
C3B N2B Si2B 125.3(13) . . ?
C16B N2B Si2B 113.8(15) . . ?
C1B C2B C3B 117(2) . . ?
N2B C3B C2B 127.5(17) . . ?
C9B C4B C5B 121.5(11) . . ?
C9B C4B N1B 119.1(11) . . ?
C5B C4B N1B 119.4(11) . . ?
C6B C5B C4B 119.8(12) . . ?
C6B C5B C10B 120.6(11) . . ?
C4B C5B C10B 119.6(11) . . ?
C5B C6B C7B 119.8(14) . . ?
C8B C7B C6B 119.3(16) . . ?
C9B C8B C7B 121.9(15) . . ?
C8B C9B C4B 117.6(12) . . ?
C8B C9B C13B 120.1(12) . . ?
C4B C9B C13B 122.2(12) . . ?
C11B C10B C12B 110.3(17) . . ?
C11B C10B C5B 112.9(17) . . ?
C12B C10B C5B 112.1(13) . . ?
C14B C13B C15B 111.2(19) . . ?
C14B C13B C9B 108.8(13) . . ?
C15B C13B C9B 103.4(17) . . ?
C21B C16B C17B 127.0(19) . . ?
C21B C16B N2B 110(2) . . ?
C17B C16B N2B 123(2) . . ?
C18B C17B C16B 117(3) . . ?
C18B C17B C25B 121(3) . . ?
C16B C17B C25B 121(2) . . ?
C17B C18B C19B 118(5) . . ?
C20B C19B C18B 122(5) . . ?
C21B C20B C19B 123(3) . . ?
C20B C21B C16B 113(2) . . ?
C20B C21B C22B 122(2) . . ?
C16B C21B C22B 125(2) . . ?
C23B C22B C24B 94(3) . . ?
C23B C22B C21B 105(2) . . ?
C24B C22B C21B 108(3) . . ?
C17B C25B C27B 104(2) . . ?
C17B C25B C26B 112(3) . . ?
C27B C25B C26B 128(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.034
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1588135'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H56 Cl N3 Si3'
_chemical_formula_weight         614.53

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pca21

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

_cell_length_a                   11.2116(2)
_cell_length_b                   17.7148(3)
_cell_length_c                   18.6404(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3702.19(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15340
_cell_measurement_theta_min      3.4130
_cell_measurement_theta_max      73.3220

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_min  0.05117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24032
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         67.50
_reflns_number_total             6353
_reflns_number_gt                6265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.5759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(10)
_refine_ls_number_reflns         6353
_refine_ls_number_parameters     384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.13708(4) 0.32981(3) 0.10403(3) 0.03524(14) Uani 0.9427(18) 1 d P A 1
Si1 Si 0.01431(3) 0.25305(2) 0.06774(3) 0.02226(10) Uani 1 1 d . . .
N1 N -0.11650(11) 0.25761(7) 0.11381(7) 0.0197(3) Uani 1 1 d . A .
C1 C -0.23727(13) 0.25721(8) 0.08161(9) 0.0208(3) Uani 1 1 d . . .
H1 H -0.2787 0.3024 0.1019 0.025 Uiso 1 1 calc R A .
Si2 Si -0.44700(4) 0.22074(3) 0.14198(3) 0.03222(12) Uani 1 1 d . . .
N2 N -0.01929(12) 0.27063(8) -0.02064(7) 0.0216(3) Uani 1 1 d . A .
C2 C -0.23386(15) 0.26966(9) 0.00185(9) 0.0238(3) Uani 1 1 d . A .
H2 H -0.3093 0.2730 -0.0211 0.029 Uiso 1 1 calc R . .
Si3 Si -0.29958(4) 0.10541(2) 0.05547(2) 0.02649(10) Uani 1 1 d . . .
N3 N -0.31300(11) 0.19121(7) 0.10198(8) 0.0239(3) Uani 1 1 d . A .
C3 C -0.13925(14) 0.27666(9) -0.04117(9) 0.0233(3) Uani 1 1 d . . .
H3 H -0.1547 0.2867 -0.0904 0.028 Uiso 1 1 calc R A .
C5 C -0.12555(13) 0.35732(9) 0.20599(9) 0.0232(3) Uani 1 1 d . A .
C6 C -0.11808(17) 0.37830(10) 0.27790(10) 0.0307(4) Uani 1 1 d . . .
H6 H -0.1296 0.4297 0.2907 0.037 Uiso 1 1 calc R . .
C7 C -0.0942(2) 0.32587(11) 0.33114(10) 0.0370(4) Uani 1 1 d . . .
H7 H -0.0871 0.3415 0.3797 0.044 Uiso 1 1 calc R . .
C8 C -0.0811(2) 0.25108(11) 0.31311(11) 0.0358(4) Uani 1 1 d . . .
H8 H -0.0651 0.2152 0.3498 0.043 Uiso 1 1 calc R . .
C9 C -0.09063(16) 0.22654(10) 0.24211(9) 0.0277(4) Uani 1 1 d . A .
C10 C -0.0780(2) 0.14262(10) 0.22694(10) 0.0368(4) Uani 1 1 d . . .
H10 H -0.0896 0.1346 0.1743 0.044 Uiso 1 1 calc R . .
C11 C 0.0452(3) 0.11410(14) 0.24667(15) 0.0595(7) Uani 1 1 d . . .
H11A H 0.1056 0.1432 0.2206 0.089 Uiso 1 1 calc R . .
H11B H 0.0521 0.0606 0.2338 0.089 Uiso 1 1 calc R . .
H11C H 0.0577 0.1200 0.2984 0.089 Uiso 1 1 calc R . .
C12 C -0.1733(3) 0.09702(13) 0.26653(13) 0.0580(7) Uani 1 1 d . . .
H12A H -0.1637 0.0433 0.2554 0.087 Uiso 1 1 calc R . .
H12B H -0.2526 0.1138 0.2512 0.087 Uiso 1 1 calc R . .
H12C H -0.1648 0.1047 0.3183 0.087 Uiso 1 1 calc R . .
C13 C -0.14740(14) 0.41872(9) 0.15081(10) 0.0275(3) Uani 1 1 d . . .
H13 H -0.1404 0.3957 0.1020 0.033 Uiso 1 1 calc R . .
C14 C -0.27303(17) 0.45239(10) 0.15824(12) 0.0389(4) Uani 1 1 d . . .
H14A H -0.3326 0.4124 0.1523 0.058 Uiso 1 1 calc R . .
H14B H -0.2850 0.4910 0.1213 0.058 Uiso 1 1 calc R . .
H14C H -0.2817 0.4753 0.2058 0.058 Uiso 1 1 calc R . .
C15 C -0.05609(18) 0.48258(10) 0.15646(13) 0.0400(5) Uani 1 1 d . . .
H15A H -0.0672 0.5094 0.2019 0.060 Uiso 1 1 calc R . .
H15B H -0.0671 0.5178 0.1164 0.060 Uiso 1 1 calc R . .
H15C H 0.0246 0.4615 0.1546 0.060 Uiso 1 1 calc R . .
C16 C 0.06932(14) 0.29140(9) -0.07358(9) 0.0235(3) Uani 1 1 d . . .
C17 C 0.07887(15) 0.36735(10) -0.09491(9) 0.0267(3) Uani 1 1 d . A .
C18 C 0.16196(17) 0.38557(11) -0.14785(10) 0.0331(4) Uani 1 1 d . . .
H18 H 0.1679 0.4363 -0.1639 0.040 Uiso 1 1 calc R A .
C19 C 0.23594(18) 0.33139(12) -0.17752(11) 0.0390(4) Uani 1 1 d . A .
H19 H 0.2927 0.3450 -0.2131 0.047 Uiso 1 1 calc R . .
C20 C 0.22655(18) 0.25739(12) -0.15504(12) 0.0382(5) Uani 1 1 d . . .
H20 H 0.2781 0.2204 -0.1750 0.046 Uiso 1 1 calc R A .
C21 C 0.14294(15) 0.23576(10) -0.10355(10) 0.0287(4) Uani 1 1 d . A .
C22 C 0.13453(17) 0.15286(11) -0.08291(10) 0.0336(4) Uani 1 1 d . . .
H22 H 0.0721 0.1479 -0.0449 0.040 Uiso 1 1 calc R A .
C23 C 0.2534(2) 0.12585(16) -0.05129(16) 0.0647(8) Uani 1 1 d . A .
H23A H 0.2481 0.0719 -0.0402 0.097 Uiso 1 1 calc R . .
H23B H 0.2705 0.1541 -0.0073 0.097 Uiso 1 1 calc R . .
H23C H 0.3174 0.1343 -0.0862 0.097 Uiso 1 1 calc R . .
C24 C 0.0967(4) 0.10555(14) -0.14596(14) 0.0704(9) Uani 1 1 d . A .
H24A H 0.0152 0.1191 -0.1599 0.106 Uiso 1 1 calc R . .
H24B H 0.0996 0.0520 -0.1327 0.106 Uiso 1 1 calc R . .
H24C H 0.1508 0.1147 -0.1863 0.106 Uiso 1 1 calc R . .
C25 C 0.00247(17) 0.43004(10) -0.06343(11) 0.0330(4) Uani 1 1 d . . .
H25 H -0.0439 0.4084 -0.0225 0.040 Uiso 1 1 calc R A .
C26 C -0.08659(19) 0.46037(13) -0.11856(14) 0.0456(5) Uani 1 1 d . A .
H26A H -0.0433 0.4791 -0.1606 0.068 Uiso 1 1 calc R . .
H26B H -0.1327 0.5016 -0.0972 0.068 Uiso 1 1 calc R . .
H26C H -0.1407 0.4198 -0.1332 0.068 Uiso 1 1 calc R . .
C27 C 0.0796(2) 0.49441(12) -0.03425(12) 0.0446(5) Uani 1 1 d . A .
H27A H 0.1404 0.4738 -0.0019 0.067 Uiso 1 1 calc R . .
H27B H 0.0292 0.5301 -0.0079 0.067 Uiso 1 1 calc R . .
H27C H 0.1185 0.5205 -0.0742 0.067 Uiso 1 1 calc R . .
C28 C -0.3311(2) 0.02212(11) 0.11436(12) 0.0448(5) Uani 1 1 d . A .
H28A H -0.2762 0.0224 0.1553 0.067 Uiso 1 1 calc R . .
H28B H -0.3202 -0.0245 0.0868 0.067 Uiso 1 1 calc R . .
H28C H -0.4135 0.0249 0.1318 0.067 Uiso 1 1 calc R . .
C29 C -0.4055(2) 0.10045(12) -0.02187(11) 0.0409(4) Uani 1 1 d . A .
H29A H -0.4867 0.1109 -0.0050 0.061 Uiso 1 1 calc R . .
H29B H -0.4026 0.0499 -0.0431 0.061 Uiso 1 1 calc R . .
H29C H -0.3829 0.1380 -0.0580 0.061 Uiso 1 1 calc R . .
C30 C -0.14612(18) 0.08970(10) 0.01973(13) 0.0383(4) Uani 1 1 d . A .
H30A H -0.1273 0.1288 -0.0157 0.057 Uiso 1 1 calc R . .
H30B H -0.1419 0.0399 -0.0031 0.057 Uiso 1 1 calc R . .
H30C H -0.0885 0.0921 0.0592 0.057 Uiso 1 1 calc R . .
C31 C -0.52329(19) 0.29147(14) 0.08286(15) 0.0519(6) Uani 1 1 d . A .
H31A H -0.4687 0.3333 0.0728 0.078 Uiso 1 1 calc R . .
H31B H -0.5945 0.3108 0.1072 0.078 Uiso 1 1 calc R . .
H31C H -0.5466 0.2672 0.0377 0.078 Uiso 1 1 calc R . .
C32 C -0.5547(2) 0.14098(14) 0.15417(13) 0.0492(5) Uani 1 1 d . A .
H32A H -0.5734 0.1188 0.1074 0.074 Uiso 1 1 calc R . .
H32B H -0.6281 0.1600 0.1763 0.074 Uiso 1 1 calc R . .
H32C H -0.5190 0.1025 0.1852 0.074 Uiso 1 1 calc R . .
C33 C -0.4198(2) 0.26350(13) 0.23190(13) 0.0450(5) Uani 1 1 d . A .
H33A H -0.3882 0.2250 0.2645 0.067 Uiso 1 1 calc R . .
H33B H -0.4949 0.2833 0.2511 0.067 Uiso 1 1 calc R . .
H33C H -0.3620 0.3047 0.2274 0.067 Uiso 1 1 calc R . .
C4 C -0.11170(14) 0.28015(9) 0.18840(9) 0.0217(3) Uani 1 1 d . . .
Cl1B Cl 0.1389(8) 0.1917(5) 0.0967(5) 0.042(3) Uiso 0.0573(18) 1 d P A 2
H4 H 0.072(2) 0.1874(13) 0.0755(14) 0.042(6) Uiso 1 1 d . . .


_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
Cl1 Si1 2.0496(6) . ?
Si1 N1 1.7014(13) . ?
Si1 N2 1.7185(14) . ?
Si1 Cl1B 1.851(9) . ?
N1 C4 1.448(2) . ?
N1 C1 1.4812(19) . ?
C1 N3 1.4939(19) . ?
C1 C2 1.503(2) . ?
Si2 N3 1.7569(14) . ?
Si2 C33 1.865(2) . ?
Si2 C32 1.872(2) . ?
Si2 C31 1.875(2) . ?
N2 C3 1.402(2) . ?
N2 C16 1.448(2) . ?
C2 C3 1.336(2) . ?
Si3 N3 1.7563(14) . ?
Si3 C30 1.866(2) . ?
Si3 C29 1.870(2) . ?
Si3 C28 1.873(2) . ?
C5 C6 1.394(3) . ?
C5 C4 1.414(2) . ?
C5 C13 1.517(2) . ?
C6 C7 1.385(3) . ?
C7 C8 1.375(3) . ?
C8 C9 1.397(3) . ?
C9 C4 1.400(2) . ?
C9 C10 1.520(2) . ?
C10 C11 1.517(3) . ?
C10 C12 1.529(3) . ?
C13 C15 1.529(2) . ?
C13 C14 1.536(2) . ?
C16 C21 1.402(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.395(2) . ?
C17 C25 1.520(2) . ?
C18 C19 1.384(3) . ?
C19 C20 1.380(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.521(3) . ?
C22 C24 1.504(3) . ?
C22 C23 1.533(3) . ?
C25 C26 1.530(3) . ?
C25 C27 1.531(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
N1 Si1 N2 106.63(7) . . ?
N1 Si1 Cl1B 122.1(3) . . ?
N2 Si1 Cl1B 123.5(3) . . ?
N1 Si1 Cl1 112.38(5) . . ?
N2 Si1 Cl1 110.08(5) . . ?
Cl1B Si1 Cl1 77.7(3) . . ?
C4 N1 C1 115.12(12) . . ?
C4 N1 Si1 117.76(10) . . ?
C1 N1 Si1 125.69(11) . . ?
N1 C1 N3 114.86(12) . . ?
N1 C1 C2 112.13(13) . . ?
N3 C1 C2 112.37(13) . . ?
N3 Si2 C33 111.26(9) . . ?
N3 Si2 C32 112.23(9) . . ?
C33 Si2 C32 107.64(10) . . ?
N3 Si2 C31 109.85(9) . . ?
C33 Si2 C31 109.35(12) . . ?
C32 Si2 C31 106.35(11) . . ?
C3 N2 C16 116.92(13) . . ?
C3 N2 Si1 119.06(11) . . ?
C16 N2 Si1 123.30(11) . . ?
C3 C2 C1 128.88(15) . . ?
N3 Si3 C30 112.60(7) . . ?
N3 Si3 C29 111.52(8) . . ?
C30 Si3 C29 107.67(11) . . ?
N3 Si3 C28 112.11(9) . . ?
C30 Si3 C28 105.42(10) . . ?
C29 Si3 C28 107.15(10) . . ?
C1 N3 Si3 120.21(11) . . ?
C1 N3 Si2 111.16(10) . . ?
Si3 N3 Si2 122.71(7) . . ?
C2 C3 N2 126.21(16) . . ?
C6 C5 C4 118.29(16) . . ?
C6 C5 C13 118.09(15) . . ?
C4 C5 C13 123.62(15) . . ?
C7 C6 C5 121.47(17) . . ?
C8 C7 C6 119.45(17) . . ?
C7 C8 C9 121.55(18) . . ?
C8 C9 C4 118.64(16) . . ?
C8 C9 C10 118.26(16) . . ?
C4 C9 C10 123.10(15) . . ?
C11 C10 C9 111.42(17) . . ?
C11 C10 C12 110.1(2) . . ?
C9 C10 C12 111.21(19) . . ?
C5 C13 C15 112.06(15) . . ?
C5 C13 C14 111.44(15) . . ?
C15 C13 C14 108.68(14) . . ?
C21 C16 C17 120.99(15) . . ?
C21 C16 N2 119.80(15) . . ?
C17 C16 N2 119.20(14) . . ?
C18 C17 C16 118.17(16) . . ?
C18 C17 C25 118.70(16) . . ?
C16 C17 C25 123.13(15) . . ?
C19 C18 C17 121.49(17) . . ?
C20 C19 C18 119.45(17) . . ?
C19 C20 C21 121.40(18) . . ?
C20 C21 C16 118.47(17) . . ?
C20 C21 C22 118.74(17) . . ?
C16 C21 C22 122.79(16) . . ?
C24 C22 C21 110.96(17) . . ?
C24 C22 C23 111.8(2) . . ?
C21 C22 C23 110.16(18) . . ?
C17 C25 C26 111.40(17) . . ?
C17 C25 C27 111.29(16) . . ?
C26 C25 C27 110.21(17) . . ?
C9 C4 C5 120.56(15) . . ?
C9 C4 N1 120.40(14) . . ?
C5 C4 N1 119.02(15) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.033
