# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1


_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H49 Cl N4 Si'
_chemical_formula_weight         625.35

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                   15.3901(4)
_cell_length_b                   14.1529(3)
_cell_length_c                   16.9834(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.025(3)
_cell_angle_gamma                90.00
_cell_volume                     3475.59(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8320
_cell_measurement_theta_min      2.7650
_cell_measurement_theta_max      73.6400

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_min  0.40050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_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            13880
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         67.49
_reflns_number_total             6245
_reflns_number_gt                5512
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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)+(0.0872P)²+1.0374P] 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_number_reflns         6245
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.44729(4) 0.34414(5) 0.21773(3) 0.04868(18) Uani 1 1 d . . .
Si1 Si 0.22896(3) 0.74064(3) 0.44995(3) 0.02391(15) Uani 1 1 d . . .
N1 N 0.34305(10) 0.56067(11) 0.50853(10) 0.0289(3) Uani 1 1 d . . .
C1 C 0.15404(12) 0.75023(12) 0.52080(11) 0.0237(4) Uani 1 1 d . . .
N2 N 0.25425(11) 0.55842(11) 0.37975(10) 0.0310(4) Uani 1 1 d . . .
C2 C 0.12971(12) 0.67982(12) 0.56889(11) 0.0242(4) Uani 1 1 d . . .
N3 N 0.41051(11) 0.81086(11) 0.47738(10) 0.0288(3) Uani 1 1 d . . .
C3 C 0.07509(13) 0.70215(13) 0.61700(12) 0.0295(4) Uani 1 1 d . . .
H3 H 0.0616 0.6546 0.6505 0.035 Uiso 1 1 calc R . .
N4 N 0.38948(11) 0.82482(11) 0.59576(10) 0.0300(3) Uani 1 1 d . . .
C4 C 0.04014(14) 0.79254(14) 0.61682(13) 0.0337(4) Uani 1 1 d . . .
H4 H 0.0048 0.8075 0.6514 0.040 Uiso 1 1 calc R . .
C5 C 0.05737(13) 0.86042(13) 0.56580(13) 0.0320(4) Uani 1 1 d . . .
H5 H 0.0310 0.9215 0.5633 0.038 Uiso 1 1 calc R . .
C6 C 0.11269(12) 0.84097(12) 0.51783(11) 0.0256(4) Uani 1 1 d . . .
C7 C 0.15507(12) 0.57795(12) 0.56645(11) 0.0247(4) Uani 1 1 d . . .
C8 C 0.11360(12) 0.52695(13) 0.49159(12) 0.0273(4) Uani 1 1 d . . .
C9 C 0.13638(13) 0.43253(14) 0.48780(13) 0.0322(4) Uani 1 1 d . . .
H9 H 0.1095 0.3989 0.4368 0.039 Uiso 1 1 calc R . .
C10 C 0.19739(14) 0.38584(14) 0.55658(14) 0.0360(5) Uani 1 1 d . . .
C11 C 0.23486(13) 0.43602(13) 0.63060(13) 0.0330(4) Uani 1 1 d . . .
H11 H 0.2759 0.4047 0.6784 0.040 Uiso 1 1 calc R . .
C12 C 0.21416(12) 0.53136(13) 0.63715(12) 0.0274(4) Uani 1 1 d . . .
C13 C 0.04167(14) 0.57176(14) 0.41684(12) 0.0331(4) Uani 1 1 d . . .
H13A H 0.0716 0.6171 0.3907 0.050 Uiso 1 1 calc R . .
H13B H -0.0042 0.6046 0.4351 0.050 Uiso 1 1 calc R . .
H13C H 0.0109 0.5227 0.3762 0.050 Uiso 1 1 calc R . .
C14 C 0.22024(18) 0.28306(15) 0.55016(19) 0.0540(7) Uani 1 1 d . . .
H14A H 0.2681 0.2632 0.6024 0.081 Uiso 1 1 calc R . .
H14B H 0.2429 0.2746 0.5033 0.081 Uiso 1 1 calc R . .
H14C H 0.1646 0.2447 0.5407 0.081 Uiso 1 1 calc R . .
C15 C 0.25789(14) 0.58063(14) 0.72034(12) 0.0333(4) Uani 1 1 d . . .
H15A H 0.2460 0.6487 0.7132 0.050 Uiso 1 1 calc R . .
H15B H 0.3248 0.5694 0.7408 0.050 Uiso 1 1 calc R . .
H15C H 0.2313 0.5558 0.7610 0.050 Uiso 1 1 calc R . .
C16 C 0.12343(12) 0.91832(12) 0.46077(12) 0.0266(4) Uani 1 1 d . . .
C17 C 0.18060(13) 0.99692(13) 0.49324(12) 0.0289(4) Uani 1 1 d . . .
C18 C 0.18892(13) 1.06637(13) 0.43815(13) 0.0317(4) Uani 1 1 d . . .
H18 H 0.2295 1.1180 0.4600 0.038 Uiso 1 1 calc R . .
C19 C 0.14083(14) 1.06342(13) 0.35334(13) 0.0334(4) Uani 1 1 d . . .
C20 C 0.08001(14) 0.98816(14) 0.32276(13) 0.0337(4) Uani 1 1 d . . .
H20 H 0.0443 0.9859 0.2648 0.040 Uiso 1 1 calc R . .
C21 C 0.07036(13) 0.91634(13) 0.37505(12) 0.0305(4) Uani 1 1 d . . .
C22 C 0.22996(17) 1.01096(15) 0.58554(14) 0.0431(5) Uani 1 1 d . . .
H22A H 0.2925 1.0348 0.5950 0.065 Uiso 1 1 calc R . .
H22B H 0.2337 0.9505 0.6147 0.065 Uiso 1 1 calc R . .
H22C H 0.1958 1.0567 0.6071 0.065 Uiso 1 1 calc R . .
C23 C 0.15201(18) 1.14007(16) 0.29573(16) 0.0462(6) Uani 1 1 d . . .
H23A H 0.1328 1.2008 0.3121 0.069 Uiso 1 1 calc R . .
H23B H 0.1135 1.1254 0.2379 0.069 Uiso 1 1 calc R . .
H23C H 0.2170 1.1438 0.2997 0.069 Uiso 1 1 calc R . .
C24 C 0.00290(15) 0.83740(15) 0.33778(14) 0.0420(5) Uani 1 1 d . . .
H24A H -0.0371 0.8551 0.2812 0.063 Uiso 1 1 calc R . .
H24B H -0.0351 0.8261 0.3729 0.063 Uiso 1 1 calc R . .
H24C H 0.0370 0.7797 0.3351 0.063 Uiso 1 1 calc R . .
C25 C 0.27711(12) 0.61181(13) 0.45072(12) 0.0266(4) Uani 1 1 d . . .
C26 C 0.35930(14) 0.47585(14) 0.47520(15) 0.0360(5) Uani 1 1 d . . .
C27 C 0.30339(14) 0.47402(14) 0.39408(14) 0.0373(5) Uani 1 1 d . . .
C28 C 0.39405(13) 0.59038(14) 0.59422(13) 0.0335(4) Uani 1 1 d . . .
H28A H 0.4518 0.6211 0.5962 0.050 Uiso 1 1 calc R . .
H28B H 0.4081 0.5350 0.6311 0.050 Uiso 1 1 calc R . .
H28C H 0.3564 0.6350 0.6129 0.050 Uiso 1 1 calc R . .
C29 C 0.42674(16) 0.40441(15) 0.52584(18) 0.0478(6) Uani 1 1 d . . .
H29A H 0.4307 0.3519 0.4897 0.072 Uiso 1 1 calc R . .
H29B H 0.4060 0.3806 0.5707 0.072 Uiso 1 1 calc R . .
H29C H 0.4877 0.4338 0.5505 0.072 Uiso 1 1 calc R . .
C30 C 0.29011(19) 0.40027(18) 0.32812(18) 0.0551(7) Uani 1 1 d . . .
H30A H 0.3263 0.3440 0.3529 0.083 Uiso 1 1 calc R . .
H30B H 0.3109 0.4249 0.2836 0.083 Uiso 1 1 calc R . .
H30C H 0.2245 0.3835 0.3045 0.083 Uiso 1 1 calc R . .
C31 C 0.18918(16) 0.58524(17) 0.29731(13) 0.0427(5) Uani 1 1 d . . .
H31A H 0.1343 0.5447 0.2831 0.064 Uiso 1 1 calc R . .
H31B H 0.2189 0.5776 0.2551 0.064 Uiso 1 1 calc R . .
H31C H 0.1708 0.6513 0.2987 0.064 Uiso 1 1 calc R . .
C32 C 0.34886(12) 0.79254(12) 0.51658(11) 0.0260(4) Uani 1 1 d . . .
C33 C 0.47623(14) 0.86282(14) 0.60604(14) 0.0372(5) Uani 1 1 d . . .
C34 C 0.48907(14) 0.85430(14) 0.53155(14) 0.0360(5) Uani 1 1 d . . .
C35 C 0.35813(14) 0.81103(15) 0.66708(13) 0.0359(4) Uani 1 1 d . . .
H35A H 0.2939 0.7890 0.6470 0.054 Uiso 1 1 calc R . .
H35B H 0.3621 0.8710 0.6970 0.054 Uiso 1 1 calc R . .
H35C H 0.3974 0.7639 0.7051 0.054 Uiso 1 1 calc R . .
C36 C 0.53669(18) 0.90307(19) 0.68733(17) 0.0562(7) Uani 1 1 d . . .
H36A H 0.5960 0.9219 0.6827 0.084 Uiso 1 1 calc R . .
H36B H 0.5473 0.8554 0.7315 0.084 Uiso 1 1 calc R . .
H36C H 0.5066 0.9584 0.7013 0.084 Uiso 1 1 calc R . .
C37 C 0.56846(16) 0.88381(19) 0.50561(18) 0.0513(6) Uani 1 1 d . . .
H37A H 0.6178 0.9097 0.5541 0.077 Uiso 1 1 calc R . .
H37B H 0.5478 0.9322 0.4618 0.077 Uiso 1 1 calc R . .
H37C H 0.5919 0.8290 0.4839 0.077 Uiso 1 1 calc R . .
C38 C 0.39744(15) 0.78536(16) 0.39057(13) 0.0388(5) Uani 1 1 d . . .
H38A H 0.4141 0.7189 0.3880 0.058 Uiso 1 1 calc R . .
H38B H 0.4369 0.8253 0.3697 0.058 Uiso 1 1 calc R . .
H38C H 0.3325 0.7948 0.3558 0.058 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.9355(19) . ?
Si1 C32 1.9481(19) . ?
Si1 C25 1.9665(19) . ?
N1 C25 1.355(2) . ?
N1 C26 1.386(2) . ?
N1 C28 1.459(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.426(2) . ?
N2 C25 1.363(2) . ?
N2 C27 1.390(3) . ?
N2 C31 1.465(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.498(2) . ?
N3 C32 1.358(2) . ?
N3 C34 1.387(3) . ?
N3 C38 1.463(3) . ?
C3 C4 1.387(3) . ?
N4 C32 1.354(2) . ?
N4 C33 1.394(3) . ?
N4 C35 1.462(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.393(3) . ?
C6 C16 1.508(3) . ?
C7 C12 1.399(3) . ?
C7 C8 1.410(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.509(3) . ?
C9 C10 1.390(3) . ?
C10 C11 1.386(3) . ?
C10 C14 1.509(3) . ?
C11 C12 1.400(3) . ?
C12 C15 1.511(3) . ?
C16 C21 1.405(3) . ?
C16 C17 1.408(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.503(3) . ?
C18 C19 1.376(3) . ?
C19 C20 1.395(3) . ?
C19 C23 1.510(3) . ?
C20 C21 1.391(3) . ?
C21 C24 1.509(3) . ?
C26 C27 1.352(3) . ?
C26 C29 1.493(3) . ?
C27 C30 1.493(3) . ?
C33 C34 1.351(3) . ?
C33 C36 1.489(3) . ?
C34 C37 1.493(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
C1 Si1 C32 105.06(8) . . ?
C1 Si1 C25 111.36(8) . . ?
C32 Si1 C25 93.78(8) . . ?
C25 N1 C26 111.22(17) . . ?
C25 N1 C28 125.63(16) . . ?
C26 N1 C28 123.11(17) . . ?
C2 C1 C6 116.78(16) . . ?
C2 C1 Si1 129.79(13) . . ?
C6 C1 Si1 113.24(13) . . ?
C25 N2 C27 111.19(17) . . ?
C25 N2 C31 125.91(17) . . ?
C27 N2 C31 122.88(17) . . ?
C3 C2 C1 120.62(16) . . ?
C3 C2 C7 116.71(16) . . ?
C1 C2 C7 122.54(16) . . ?
C32 N3 C34 110.86(17) . . ?
C32 N3 C38 124.67(16) . . ?
C34 N3 C38 124.44(17) . . ?
C4 C3 C2 121.25(18) . . ?
C32 N4 C33 110.57(17) . . ?
C32 N4 C35 127.36(16) . . ?
C33 N4 C35 121.43(17) . . ?
C5 C4 C3 119.08(18) . . ?
C4 C5 C6 121.16(17) . . ?
C5 C6 C1 120.79(17) . . ?
C5 C6 C16 117.12(16) . . ?
C1 C6 C16 122.04(16) . . ?
C12 C7 C8 119.54(16) . . ?
C12 C7 C2 121.94(16) . . ?
C8 C7 C2 118.41(16) . . ?
C9 C8 C7 119.40(18) . . ?
C9 C8 C13 119.32(17) . . ?
C7 C8 C13 121.23(16) . . ?
C8 C9 C10 121.82(18) . . ?
C11 C10 C9 118.05(18) . . ?
C11 C10 C14 121.6(2) . . ?
C9 C10 C14 120.3(2) . . ?
C10 C11 C12 122.06(19) . . ?
C7 C12 C11 119.02(17) . . ?
C7 C12 C15 122.38(16) . . ?
C11 C12 C15 118.60(17) . . ?
C21 C16 C17 119.03(17) . . ?
C21 C16 C6 119.91(16) . . ?
C17 C16 C6 120.86(17) . . ?
C18 C17 C16 118.90(18) . . ?
C18 C17 C22 118.52(17) . . ?
C16 C17 C22 122.53(18) . . ?
C19 C18 C17 122.78(18) . . ?
C18 C19 C20 117.68(18) . . ?
C18 C19 C23 121.1(2) . . ?
C20 C19 C23 121.2(2) . . ?
C21 C20 C19 121.66(19) . . ?
C20 C21 C16 119.73(18) . . ?
C20 C21 C24 118.81(18) . . ?
C16 C21 C24 121.46(18) . . ?
N1 C25 N2 104.31(16) . . ?
N1 C25 Si1 133.41(14) . . ?
N2 C25 Si1 121.71(14) . . ?
C27 C26 N1 106.97(18) . . ?
C27 C26 C29 130.4(2) . . ?
N1 C26 C29 122.6(2) . . ?
C26 C27 N2 106.28(17) . . ?
C26 C27 C30 130.8(2) . . ?
N2 C27 C30 122.9(2) . . ?
N4 C32 N3 105.08(15) . . ?
N4 C32 Si1 136.69(14) . . ?
N3 C32 Si1 117.98(13) . . ?
C34 C33 N4 106.82(18) . . ?
C34 C33 C36 131.1(2) . . ?
N4 C33 C36 122.1(2) . . ?
C33 C34 N3 106.67(17) . . ?
C33 C34 C37 130.4(2) . . ?
N3 C34 C37 122.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 993048'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_RSi(CCPh)2CHCHPh

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 Si'
_chemical_formula_weight         646.91

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   26.3057(3)
_cell_length_b                   8.33770(10)
_cell_length_c                   34.2192(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1460(10)
_cell_angle_gamma                90.00
_cell_volume                     7409.84(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12807
_cell_measurement_theta_min      3.3920
_cell_measurement_theta_max      73.3650

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23693
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         67.50
_reflns_number_total             6679
_reflns_number_gt                5862
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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)+(0.0676P)²+3.8141P] 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_number_reflns         6679
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Si1 Si 0.284324(14) 0.32726(5) 0.115632(11) 0.02848(12) Uani 1 1 d . . .
C1 C 0.29334(5) 0.50869(17) 0.14920(4) 0.0286(3) Uani 1 1 d . . .
C2 C 0.26638(5) 0.65193(18) 0.13733(4) 0.0312(3) Uani 1 1 d . . .
C3 C 0.27728(6) 0.79263(19) 0.15882(5) 0.0375(3) Uani 1 1 d . . .
H3 H 0.2593 0.8883 0.1502 0.045 Uiso 1 1 calc R . .
C4 C 0.31399(6) 0.7952(2) 0.19258(5) 0.0392(4) Uani 1 1 d . . .
H4 H 0.3225 0.8930 0.2063 0.047 Uiso 1 1 calc R . .
C5 C 0.33807(6) 0.6541(2) 0.20608(5) 0.0364(3) Uani 1 1 d . . .
H5 H 0.3620 0.6549 0.2300 0.044 Uiso 1 1 calc R . .
C6 C 0.32806(5) 0.51069(18) 0.18545(4) 0.0302(3) Uani 1 1 d . . .
C7 C 0.35288(5) 0.36423(18) 0.20535(4) 0.0309(3) Uani 1 1 d . . .
C8 C 0.32507(6) 0.26971(19) 0.22845(4) 0.0333(3) Uani 1 1 d . . .
C9 C 0.34966(6) 0.14163(19) 0.24976(4) 0.0376(4) Uani 1 1 d . . .
H9 H 0.3309 0.0781 0.2656 0.045 Uiso 1 1 calc R . .
C10 C 0.40090(6) 0.1041(2) 0.24844(5) 0.0410(4) Uani 1 1 d . . .
C11 C 0.42770(6) 0.1997(2) 0.22579(5) 0.0410(4) Uani 1 1 d . . .
H11 H 0.4627 0.1751 0.2246 0.049 Uiso 1 1 calc R . .
C12 C 0.40505(6) 0.3310(2) 0.20461(4) 0.0355(3) Uani 1 1 d . . .
C13 C 0.43652(6) 0.4317(2) 0.18112(5) 0.0482(4) Uani 1 1 d . . .
H13A H 0.4721 0.4371 0.1949 0.072 Uiso 1 1 calc R . .
H13B H 0.4220 0.5401 0.1782 0.072 Uiso 1 1 calc R . .
H13C H 0.4360 0.3837 0.1549 0.072 Uiso 1 1 calc R . .
C14 C 0.42653(8) -0.0361(2) 0.27178(6) 0.0587(5) Uani 1 1 d . . .
H14A H 0.4520 0.0039 0.2936 0.088 Uiso 1 1 calc R . .
H14B H 0.4437 -0.1037 0.2544 0.088 Uiso 1 1 calc R . .
H14C H 0.4005 -0.0994 0.2824 0.088 Uiso 1 1 calc R . .
C15 C 0.26991(6) 0.3070(2) 0.23203(5) 0.0422(4) Uani 1 1 d . . .
H15A H 0.2591 0.2396 0.2527 0.063 Uiso 1 1 calc R . .
H15B H 0.2478 0.2854 0.2067 0.063 Uiso 1 1 calc R . .
H15C H 0.2669 0.4202 0.2390 0.063 Uiso 1 1 calc R . .
C16 C 0.22395(6) 0.65640(18) 0.10254(4) 0.0327(3) Uani 1 1 d . . .
C17 C 0.17658(6) 0.58408(19) 0.10533(4) 0.0345(3) Uani 1 1 d . . .
C18 C 0.13881(6) 0.5805(2) 0.07172(5) 0.0413(4) Uani 1 1 d . . .
H18 H 0.1075 0.5249 0.0728 0.050 Uiso 1 1 calc R . .
C19 C 0.14554(7) 0.6555(2) 0.03675(5) 0.0454(4) Uani 1 1 d . . .
C20 C 0.19102(7) 0.7382(2) 0.03588(5) 0.0436(4) Uani 1 1 d . . .
H20 H 0.1952 0.7957 0.0126 0.052 Uiso 1 1 calc R . .
C21 C 0.23074(6) 0.73948(19) 0.06799(5) 0.0371(3) Uani 1 1 d . . .
C22 C 0.27983(7) 0.8275(2) 0.06511(5) 0.0463(4) Uani 1 1 d . . .
H22A H 0.2775 0.8763 0.0388 0.070 Uiso 1 1 calc R . .
H22B H 0.3088 0.7521 0.0692 0.070 Uiso 1 1 calc R . .
H22C H 0.2853 0.9114 0.0854 0.070 Uiso 1 1 calc R . .
C23 C 0.10374(9) 0.6520(3) 0.00093(6) 0.0667(6) Uani 1 1 d . . .
H23A H 0.0753 0.5844 0.0065 0.100 Uiso 1 1 calc R . .
H23B H 0.1177 0.6080 -0.0217 0.100 Uiso 1 1 calc R . .
H23C H 0.0912 0.7611 -0.0052 0.100 Uiso 1 1 calc R . .
C24 C 0.16318(6) 0.5259(2) 0.14419(5) 0.0396(4) Uani 1 1 d . . .
H24A H 0.1509 0.6163 0.1585 0.059 Uiso 1 1 calc R . .
H24B H 0.1938 0.4792 0.1602 0.059 Uiso 1 1 calc R . .
H24C H 0.1361 0.4445 0.1392 0.059 Uiso 1 1 calc R . .
C25 C 0.26761(6) 0.37332(19) 0.06159(4) 0.0340(3) Uani 1 1 d . . .
H25 H 0.2318 0.3896 0.0531 0.041 Uiso 1 1 calc R . .
C26 C 0.29554(6) 0.3881(2) 0.03242(4) 0.0368(3) Uani 1 1 d . . .
H26 H 0.2762 0.3929 0.0065 0.044 Uiso 1 1 calc R . .
C27 C 0.35176(6) 0.3981(2) 0.03435(4) 0.0377(4) Uani 1 1 d . . .
C28 C 0.38419(6) 0.4659(2) 0.06644(5) 0.0411(4) Uani 1 1 d . . .
H28 H 0.3701 0.5046 0.0885 0.049 Uiso 1 1 calc R . .
C29 C 0.43666(7) 0.4773(2) 0.06632(5) 0.0497(4) Uani 1 1 d . . .
H29 H 0.4583 0.5235 0.0883 0.060 Uiso 1 1 calc R . .
C30 C 0.45786(7) 0.4216(3) 0.03419(6) 0.0560(5) Uani 1 1 d . . .
H30 H 0.4939 0.4286 0.0343 0.067 Uiso 1 1 calc R . .
C31 C 0.42640(8) 0.3562(3) 0.00220(6) 0.0560(5) Uani 1 1 d . . .
H31 H 0.4407 0.3184 -0.0199 0.067 Uiso 1 1 calc R . .
C32 C 0.37366(7) 0.3455(2) 0.00211(5) 0.0480(4) Uani 1 1 d . . .
H32 H 0.3522 0.3016 -0.0203 0.058 Uiso 1 1 calc R . .
C33 C 0.34077(6) 0.19629(18) 0.12239(4) 0.0332(3) Uani 1 1 d . . .
C34 C 0.37727(6) 0.11008(19) 0.12220(4) 0.0337(3) Uani 1 1 d . . .
C35 C 0.42255(5) 0.01505(18) 0.12065(4) 0.0336(3) Uani 1 1 d . . .
C36 C 0.43906(6) -0.1021(2) 0.14889(5) 0.0441(4) Uani 1 1 d . . .
H36 H 0.4199 -0.1224 0.1697 0.053 Uiso 1 1 calc R . .
C37 C 0.48348(7) -0.1890(2) 0.14653(6) 0.0501(4) Uani 1 1 d . . .
H37 H 0.4949 -0.2679 0.1660 0.060 Uiso 1 1 calc R . .
C38 C 0.51109(6) -0.1620(2) 0.11636(6) 0.0513(5) Uani 1 1 d . . .
H38 H 0.5414 -0.2224 0.1149 0.062 Uiso 1 1 calc R . .
C39 C 0.49476(7) -0.0470(3) 0.08812(6) 0.0564(5) Uani 1 1 d . . .
H39 H 0.5138 -0.0287 0.0672 0.068 Uiso 1 1 calc R . .
C40 C 0.45080(6) 0.0416(2) 0.09019(5) 0.0453(4) Uani 1 1 d . . .
H40 H 0.4399 0.1210 0.0707 0.054 Uiso 1 1 calc R . .
C41 C 0.22976(6) 0.20587(18) 0.12560(4) 0.0334(3) Uani 1 1 d . . .
C42 C 0.19235(6) 0.13069(18) 0.13077(4) 0.0333(3) Uani 1 1 d . . .
C43 C 0.14814(5) 0.04103(18) 0.13785(5) 0.0333(3) Uani 1 1 d . . .
C44 C 0.11759(6) -0.0393(2) 0.10685(5) 0.0413(4) Uani 1 1 d . . .
H44 H 0.1255 -0.0332 0.0808 0.050 Uiso 1 1 calc R . .
C45 C 0.07569(6) -0.1281(2) 0.11438(6) 0.0496(4) Uani 1 1 d . . .
H45 H 0.0548 -0.1825 0.0933 0.060 Uiso 1 1 calc R . .
C46 C 0.06405(6) -0.1383(2) 0.15207(6) 0.0510(5) Uani 1 1 d . . .
H46 H 0.0354 -0.2003 0.1569 0.061 Uiso 1 1 calc R . .
C47 C 0.09395(7) -0.0587(3) 0.18284(6) 0.0538(5) Uani 1 1 d . . .
H47 H 0.0857 -0.0654 0.2088 0.065 Uiso 1 1 calc R . .
C48 C 0.13578(7) 0.0306(2) 0.17590(5) 0.0451(4) Uani 1 1 d . . .
H48 H 0.1562 0.0853 0.1972 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C33 1.8281(15) . ?
Si1 C41 1.8320(16) . ?
Si1 C25 1.8713(15) . ?
Si1 C1 1.8913(15) . ?
C1 C2 1.415(2) . ?
C1 C6 1.4190(19) . ?
C2 C3 1.390(2) . ?
C2 C16 1.497(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.392(2) . ?
C6 C7 1.497(2) . ?
C7 C8 1.402(2) . ?
C7 C12 1.404(2) . ?
C8 C9 1.393(2) . ?
C8 C15 1.508(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.381(3) . ?
C10 C14 1.513(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.499(2) . ?
C16 C17 1.401(2) . ?
C16 C21 1.406(2) . ?
C17 C18 1.396(2) . ?
C17 C24 1.509(2) . ?
C18 C19 1.386(3) . ?
C19 C20 1.385(3) . ?
C19 C23 1.511(2) . ?
C20 C21 1.391(2) . ?
C21 C22 1.502(2) . ?
C25 C26 1.336(2) . ?
C26 C27 1.472(2) . ?
C27 C32 1.394(2) . ?
C27 C28 1.399(2) . ?
C28 C29 1.384(2) . ?
C29 C30 1.389(3) . ?
C30 C31 1.375(3) . ?
C31 C32 1.390(3) . ?
C33 C34 1.200(2) . ?
C34 C35 1.439(2) . ?
C35 C40 1.391(2) . ?
C35 C36 1.394(2) . ?
C36 C37 1.388(2) . ?
C37 C38 1.372(3) . ?
C38 C39 1.381(3) . ?
C39 C40 1.384(2) . ?
C41 C42 1.203(2) . ?
C42 C43 1.435(2) . ?
C43 C48 1.394(2) . ?
C43 C44 1.396(2) . ?
C44 C45 1.385(2) . ?
C45 C46 1.375(3) . ?
C46 C47 1.380(3) . ?
C47 C48 1.380(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
C33 Si1 C41 106.92(7) . . ?
C33 Si1 C25 107.83(7) . . ?
C41 Si1 C25 103.26(7) . . ?
C33 Si1 C1 112.34(6) . . ?
C41 Si1 C1 110.80(7) . . ?
C25 Si1 C1 115.03(7) . . ?
C2 C1 C6 117.68(13) . . ?
C2 C1 Si1 119.48(10) . . ?
C6 C1 Si1 122.78(11) . . ?
C3 C2 C1 120.58(13) . . ?
C3 C2 C16 117.69(13) . . ?
C1 C2 C16 121.69(13) . . ?
C4 C3 C2 120.86(14) . . ?
C5 C4 C3 119.24(14) . . ?
C4 C5 C6 121.50(14) . . ?
C5 C6 C1 119.80(13) . . ?
C5 C6 C7 115.88(12) . . ?
C1 C6 C7 124.18(13) . . ?
C8 C7 C12 119.90(14) . . ?
C8 C7 C6 119.09(13) . . ?
C12 C7 C6 120.64(13) . . ?
C9 C8 C7 119.05(14) . . ?
C9 C8 C15 119.22(14) . . ?
C7 C8 C15 121.68(14) . . ?
C10 C9 C8 121.79(15) . . ?
C11 C10 C9 118.19(14) . . ?
C11 C10 C14 121.19(16) . . ?
C9 C10 C14 120.61(17) . . ?
C10 C11 C12 122.07(15) . . ?
C11 C12 C7 118.94(15) . . ?
C11 C12 C13 119.47(14) . . ?
C7 C12 C13 121.59(14) . . ?
C17 C16 C21 120.16(14) . . ?
C17 C16 C2 119.58(13) . . ?
C21 C16 C2 120.18(14) . . ?
C18 C17 C16 118.52(14) . . ?
C18 C17 C24 118.95(14) . . ?
C16 C17 C24 122.22(13) . . ?
C19 C18 C17 121.99(16) . . ?
C20 C19 C18 118.19(15) . . ?
C20 C19 C23 120.78(17) . . ?
C18 C19 C23 121.00(18) . . ?
C19 C20 C21 121.99(16) . . ?
C20 C21 C16 118.73(15) . . ?
C20 C21 C22 119.85(15) . . ?
C16 C21 C22 121.41(14) . . ?
C26 C25 Si1 133.36(12) . . ?
C25 C26 C27 129.78(14) . . ?
C32 C27 C28 118.13(15) . . ?
C32 C27 C26 119.04(14) . . ?
C28 C27 C26 122.75(15) . . ?
C29 C28 C27 120.62(16) . . ?
C28 C29 C30 120.36(17) . . ?
C31 C30 C29 119.71(17) . . ?
C30 C31 C32 120.10(18) . . ?
C31 C32 C27 121.06(17) . . ?
C34 C33 Si1 172.51(14) . . ?
C33 C34 C35 176.21(17) . . ?
C40 C35 C36 119.12(15) . . ?
C40 C35 C34 118.95(15) . . ?
C36 C35 C34 121.93(15) . . ?
C37 C36 C35 119.85(17) . . ?
C38 C37 C36 120.63(18) . . ?
C37 C38 C39 119.82(16) . . ?
C38 C39 C40 120.32(18) . . ?
C39 C40 C35 120.25(17) . . ?
C42 C41 Si1 176.72(14) . . ?
C41 C42 C43 178.75(16) . . ?
C48 C43 C44 119.23(15) . . ?
C48 C43 C42 120.38(14) . . ?
C44 C43 C42 120.38(14) . . ?
C45 C44 C43 119.60(16) . . ?
C46 C45 C44 120.67(17) . . ?
C45 C46 C47 120.05(17) . . ?
C48 C47 C46 120.10(17) . . ?
C47 C48 C43 120.34(17) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.038
_database_code_depnum_ccdc_archive 'CCDC 1000427'
