# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_on2
_database_code_depnum_ccdc_archive 'CCDC 986801'
_audit_update_record             
;
2014-02-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_audit_creation_date             2011-01-04
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   7.6450
_cell_length_b                   7.8360
_cell_length_c                   16.8870
_cell_angle_alpha                78.2400
_cell_angle_beta                 88.9170
_cell_angle_gamma                80.9810
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
C1 C 0.83810 -0.27310 0.04770 0.09061 Uani 1.00
C2 C 0.73970 -0.15640 0.08580 0.09091 Uani 1.00
C3 C 0.69320 0.02320 0.04608 0.06807 Uani 1.00
C4 C 0.59310 0.14550 0.08213 0.06704 Uani 1.00
H5 H 0.55480 0.11040 0.13470 0.00000 Uani 1.00
C6 C 0.54620 0.32160 0.04276 0.06049 Uani 1.00
C7 C 0.43860 0.44610 0.07969 0.05979 Uani 1.00
C8 C 0.39250 0.62340 0.03887 0.06113 Uani 1.00
C9 C 0.29060 0.75220 0.07470 0.06722 Uani 1.00
H10 H 0.25080 0.71880 0.12710 0.00000 Uani 1.00
C11 C 0.24710 0.92590 0.03549 0.06705 Uani 1.00
C12 C 0.14540 1.05220 0.07250 0.07051 Uani 1.00
H13 H 0.10520 1.02020 0.12500 0.00000 Uani 1.00
C14 C 0.10750 1.21540 0.03270 0.09182 Uani 1.00
H15 H 0.04140 1.29780 0.05840 0.00000 Uani 1.00
C16 C 0.37030 0.39100 0.15891 0.06405 Uani 1.00
C17 C 0.30960 0.34050 0.22395 0.07017 Uani 1.00
C18 C 0.26400 0.01150 0.34090 0.16669 Uani 1.00
H19 H 0.18610 -0.00120 0.29770 0.00000 Uani 1.00
C20 C 0.30360 0.35230 0.39960 0.11139 Uani 1.00
H21 H 0.26530 0.47940 0.38120 0.00000 Uani 1.00
C22 C -0.03360 0.33460 0.31010 0.11254 Uani 1.00
H23 H -0.08740 0.28850 0.36160 0.00000 Uani 1.00
C24 C 0.40520 -0.07760 0.31400 0.29569 Uani 1.00
H25 H 0.43900 -0.19680 0.33620 0.00000 Uani 1.00
H26 H 0.47110 -0.02140 0.27270 0.00000 Uani 1.00
C27 C 0.15500 -0.07940 0.40850 0.21324 Uani 1.00
H28 H 0.19050 -0.20490 0.41690 0.00000 Uani 1.00
H29 H 0.03170 -0.05040 0.39380 0.00000 Uani 1.00
H30 H 0.17430 -0.04010 0.45750 0.00000 Uani 1.00
C31 C 0.49600 0.33770 0.40340 0.19514 Uani 1.00
H32 H 0.52890 0.38800 0.44710 0.00000 Uani 1.00
H33 H 0.53740 0.39990 0.35340 0.00000 Uani 1.00
H34 H 0.54810 0.21560 0.41210 0.00000 Uani 1.00
C35 C 0.21990 0.31480 0.48150 0.14224 Uani 1.00
H36 H 0.25680 0.19350 0.50690 0.00000 Uani 1.00
H37 H 0.09330 0.33740 0.47530 0.00000 Uani 1.00
H38 H 0.25610 0.38970 0.51450 0.00000 Uani 1.00
C39 C -0.12110 0.26790 0.24390 0.19813 Uani 1.00
H40 H -0.24210 0.32470 0.23630 0.00000 Uani 1.00
H41 H -0.11750 0.14250 0.25960 0.00000 Uani 1.00
H42 H -0.05860 0.29470 0.19420 0.00000 Uani 1.00
C43 C -0.07590 0.53900 0.29480 0.17157 Uani 1.00
H44 H -0.01610 0.58840 0.24710 0.00000 Uani 1.00
H45 H -0.03650 0.57910 0.34040 0.00000 Uani 1.00
H46 H -0.20140 0.57560 0.28730 0.00000 Uani 1.00
Si47 Si 0.20823 0.25664 0.32051 0.07482 Uani 1.00
H48 H 0.86100 -0.40300 0.08000 0.00000 Uani 1.00
H49 H 0.68700 -0.19100 0.14400 0.00000 Uani 1.00
C50 C 0.16190 1.27310 -0.04770 0.09061 Uani 1.00
N51 N 0.26030 1.15640 -0.08580 0.09091 Uani 1.00
C52 C 0.30680 0.97680 -0.04608 0.06807 Uani 1.00
C53 C 0.40690 0.85450 -0.08213 0.06704 Uani 1.00
H54 H 0.44520 0.88960 -0.13470 0.00000 Uani 1.00
C55 C 0.45380 0.67840 -0.04276 0.06049 Uani 1.00
C56 C 0.56140 0.55390 -0.07969 0.05979 Uani 1.00
C57 C 0.60750 0.37660 -0.03887 0.06113 Uani 1.00
C58 C 0.70940 0.24780 -0.07470 0.06722 Uani 1.00
H59 H 0.74920 0.28120 -0.12710 0.00000 Uani 1.00
C60 C 0.75290 0.07410 -0.03549 0.06705 Uani 1.00
C61 C 0.85460 -0.05220 -0.07250 0.07051 Uani 1.00
H62 H 0.89480 -0.02020 -0.12500 0.00000 Uani 1.00
C63 C 0.89250 -0.21540 -0.03270 0.09182 Uani 1.00
H64 H 0.95860 -0.29780 -0.05840 0.00000 Uani 1.00
C65 C 0.62970 0.60900 -0.15891 0.06405 Uani 1.00
C66 C 0.69040 0.65950 -0.22395 0.07017 Uani 1.00
C67 C 0.73600 0.98850 -0.34090 0.16669 Uani 1.00
H68 H 0.81390 1.00120 -0.29770 0.00000 Uani 1.00
C69 C 0.69640 0.64770 -0.39960 0.11139 Uani 1.00
H70 H 0.73470 0.52060 -0.38120 0.00000 Uani 1.00
C71 C 1.03360 0.66540 -0.31010 0.11254 Uani 1.00
H72 H 1.08740 0.71150 -0.36160 0.00000 Uani 1.00
C73 C 0.59480 1.07760 -0.31400 0.29569 Uani 1.00
H74 H 0.56100 1.19680 -0.33620 0.00000 Uani 1.00
H75 H 0.52890 1.02140 -0.27270 0.00000 Uani 1.00
C76 C 0.84500 1.07940 -0.40850 0.21324 Uani 1.00
H77 H 0.80950 1.20490 -0.41690 0.00000 Uani 1.00
H78 H 0.96830 1.05040 -0.39380 0.00000 Uani 1.00
H79 H 0.82570 1.04010 -0.45750 0.00000 Uani 1.00
C80 C 0.50400 0.66230 -0.40340 0.19514 Uani 1.00
H81 H 0.47110 0.61200 -0.44710 0.00000 Uani 1.00
H82 H 0.46260 0.60010 -0.35340 0.00000 Uani 1.00
H83 H 0.45190 0.78440 -0.41210 0.00000 Uani 1.00
C84 C 0.78010 0.68520 -0.48150 0.14224 Uani 1.00
H85 H 0.74320 0.80650 -0.50690 0.00000 Uani 1.00
H86 H 0.90670 0.66260 -0.47530 0.00000 Uani 1.00
H87 H 0.74390 0.61030 -0.51450 0.00000 Uani 1.00
C88 C 1.12110 0.73210 -0.24390 0.19813 Uani 1.00
H89 H 1.24210 0.67530 -0.23630 0.00000 Uani 1.00
H90 H 1.11750 0.85750 -0.25960 0.00000 Uani 1.00
H91 H 1.05860 0.70530 -0.19420 0.00000 Uani 1.00
C92 C 1.07590 0.46100 -0.29480 0.17157 Uani 1.00
H93 H 1.01610 0.41160 -0.24710 0.00000 Uani 1.00
H94 H 1.03650 0.42090 -0.34040 0.00000 Uani 1.00
H95 H 1.20140 0.42440 -0.28730 0.00000 Uani 1.00
Si96 Si 0.79177 0.74336 -0.32051 0.07482 Uani 1.00
H97 H 0.13900 1.40300 -0.08000 0.00000 Uani 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.350 . S
C1 H48 1.042 . S
C1 C63 1.417 . D
C2 C3 1.423 . D
C2 H49 1.055 . S
C3 C4 1.366 . S
C3 C60 1.440 . S
C4 H5 0.930 . S
C4 C6 1.398 . D
C6 C7 1.412 . S
C6 C57 1.450 . S
C7 C8 1.412 . D
C7 C16 1.434 . S
C8 C9 1.406 . S
C8 C55 1.450 . S
C9 H10 0.930 . S
C9 C11 1.379 . D
C11 C12 1.403 . S
C11 C52 1.440 . S
C12 H13 0.931 . S
C12 C14 1.308 . D
C14 H15 0.930 . S
C14 C50 1.417 . S
C16 C17 1.200 . T
C17 Si47 1.835 . S
C18 H19 0.980 . S
C18 C24 1.317 . S
C18 C27 1.524 . S
C18 Si47 1.863 . S
C20 H21 0.980 . S
C20 C31 1.459 . S
C20 C35 1.506 . S
C20 Si47 1.869 . S
C22 H23 0.980 . S
C22 C39 1.532 . S
C22 C43 1.552 . S
C22 Si47 1.854 . S
C24 H25 0.930 . S
C24 H26 0.930 . S
C27 H28 0.960 . S
C27 H29 0.959 . S
C27 H30 0.961 . S
C31 H32 0.959 . S
C31 H33 0.960 . S
C31 H34 0.960 . S
C35 H36 0.960 . S
C35 H37 0.960 . S
C35 H38 0.960 . S
C39 H40 0.960 . S
C39 H41 0.960 . S
C39 H42 0.960 . S
C43 H44 0.960 . S
C43 H45 0.959 . S
C43 H46 0.960 . S
C50 N51 1.350 . D
C50 H97 1.042 . S
N51 C52 1.423 . S
C52 C53 1.366 . D
C53 H54 0.930 . S
C53 C55 1.398 . S
C55 C56 1.412 . D
C56 C57 1.412 . S
C56 C65 1.434 . S
C57 C58 1.406 . D
C58 H59 0.930 . S
C58 C60 1.379 . S
C60 C61 1.403 . D
C61 H62 0.931 . S
C61 C63 1.308 . S
C63 H64 0.930 . S
C65 C66 1.200 . T
C66 Si96 1.835 . S
C67 H68 0.980 . S
C67 C73 1.317 . S
C67 C76 1.524 . S
C67 Si96 1.863 . S
C69 H70 0.980 . S
C69 C80 1.459 . S
C69 C84 1.506 . S
C69 Si96 1.869 . S
C71 H72 0.980 . S
C71 C88 1.532 . S
C71 C92 1.552 . S
C71 Si96 1.854 . S
C73 H74 0.930 . S
C73 H75 0.930 . S
C76 H77 0.960 . S
C76 H78 0.959 . S
C76 H79 0.961 . S
C80 H81 0.959 . S
C80 H82 0.960 . S
C80 H83 0.960 . S
C84 H85 0.960 . S
C84 H86 0.960 . S
C84 H87 0.960 . S
C88 H89 0.960 . S
C88 H90 0.960 . S
C88 H91 0.960 . S
C92 H93 0.960 . S
C92 H94 0.959 . S
C92 H95 0.960 . S
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 986802'
_audit_update_record             
;
2014-02-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H49 Cl4 N Si2'
_chemical_formula_weight         777.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.994(3)
_cell_length_b                   15.365(6)
_cell_length_c                   17.559(7)
_cell_angle_alpha                79.498(4)
_cell_angle_beta                 88.511(4)
_cell_angle_gamma                89.775(4)
_cell_volume                     2119.8(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2851
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15044
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1293
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.50
_reflns_number_total             7741
_reflns_number_gt                3599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0863P)²+0.7534P] 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         7741
_refine_ls_number_parameters     467
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.050
_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 0.9251(2) 1.10340(10) 0.31423(9) 0.0747(5) Uani 1 1 d . . .
Cl2 Cl 0.7319(2) 1.06127(10) 0.66618(9) 0.0746(5) Uani 1 1 d . . .
Si2 Si 0.7903(2) 0.78303(11) 0.16467(9) 0.0605(5) Uani 1 1 d . . .
Si1 Si 0.4676(2) 0.71686(11) 0.81927(9) 0.0654(5) Uani 1 1 d . . .
Cl5 Cl 0.9322(2) 1.22503(10) 0.58300(11) 0.0852(6) Uani 1 1 d . . .
Cl6 Cl 1.0194(2) 1.24809(10) 0.40738(11) 0.0877(6) Uani 1 1 d . . .
C19 C 0.6496(6) 0.8706(3) 0.4431(3) 0.0378(12) Uani 1 1 d . . .
C21 C 0.7817(6) 1.0131(3) 0.4473(3) 0.0420(13) Uani 1 1 d . . .
C7 C 0.6065(6) 0.8610(3) 0.5244(3) 0.0377(12) Uani 1 1 d . . .
C9 C 0.4702(6) 0.7198(3) 0.5200(3) 0.0416(12) Uani 1 1 d . . .
C6 C 0.6538(6) 0.9290(3) 0.5647(3) 0.0411(12) Uani 1 1 d . . .
H6 H 0.6261 0.9229 0.6171 0.049 Uiso 1 1 calc R . .
C8 C 0.5221(6) 0.7846(3) 0.5618(3) 0.0398(12) Uani 1 1 d . . .
C17 C 0.5111(6) 0.7300(3) 0.4384(3) 0.0428(13) Uani 1 1 d . . .
C5 C 0.7397(6) 1.0038(3) 0.5286(3) 0.0406(12) Uani 1 1 d . . .
C20 C 0.7369(6) 0.9475(3) 0.4071(3) 0.0398(12) Uani 1 1 d . . .
H20 H 0.7653 0.9543 0.3546 0.048 Uiso 1 1 calc R . .
C2 C 0.9143(6) 1.1551(3) 0.4520(4) 0.0565(15) Uani 1 1 d . . .
C4 C 0.7862(7) 1.0730(3) 0.5691(3) 0.0520(14) Uani 1 1 d . . .
C18 C 0.6059(6) 0.8040(3) 0.4015(3) 0.0405(12) Uani 1 1 d . . .
C33 C 0.6599(6) 0.8089(3) 0.3227(3) 0.0486(14) Uani 1 1 d . . .
C10 C 0.3787(6) 0.6433(3) 0.5555(3) 0.0522(14) Uani 1 1 d . . .
H10 H 0.3525 0.6353 0.6082 0.063 Uiso 1 1 calc R . .
C16 C 0.4575(6) 0.6642(3) 0.3977(3) 0.0507(14) Uani 1 1 d U . .
H16 H 0.4845 0.6699 0.3452 0.061 Uiso 1 1 calc R . .
C1 C 0.8715(7) 1.0907(3) 0.4118(3) 0.0501(14) Uani 1 1 d . . .
C11 C 0.3281(6) 0.5810(3) 0.5140(4) 0.0553(15) Uani 1 1 d . . .
C3 C 0.8704(7) 1.1448(3) 0.5331(4) 0.0576(16) Uani 1 1 d . . .
C15 C 0.3663(7) 0.5918(3) 0.4340(4) 0.0553(15) Uani 1 1 d . . .
C22 C 0.4959(7) 0.7695(3) 0.6447(3) 0.0513(14) Uani 1 1 d . . .
C34 C 0.7090(7) 0.8059(4) 0.2581(3) 0.0584(16) Uani 1 1 d . . .
C14 C 0.3116(7) 0.5297(4) 0.3907(4) 0.0670(18) Uani 1 1 d . . .
H14 H 0.3350 0.5367 0.3378 0.080 Uiso 1 1 calc R . .
C23 C 0.4774(7) 0.7529(4) 0.7141(3) 0.0592(15) Uani 1 1 d . . .
N1 N 0.2338(7) 0.5067(4) 0.5537(4) 0.101(2) Uani 1 1 d . . .
C35 C 0.6080(10) 0.7826(5) 0.0995(4) 0.100(2) Uani 1 1 d U . .
H35 H 0.6524 0.7684 0.0507 0.120 Uiso 1 1 calc R . .
C40 C 0.9414(12) 0.6320(5) 0.1172(4) 0.131(3) Uani 1 1 d U . .
H40A H 0.8584 0.6447 0.0782 0.196 Uiso 1 1 calc R . .
H40B H 0.9538 0.5691 0.1321 0.196 Uiso 1 1 calc R . .
H40C H 1.0463 0.6576 0.0970 0.196 Uiso 1 1 calc R . .
C38 C 0.8884(13) 0.6699(6) 0.1857(4) 0.131(3) Uani 1 1 d U . .
H38 H 0.7865 0.6348 0.2002 0.157 Uiso 1 1 calc R . .
C27 C 0.2441(11) 0.6864(7) 0.8451(5) 0.136(3) Uani 1 1 d U . .
H27 H 0.1846 0.7427 0.8314 0.163 Uiso 1 1 calc R . .
C42 C 1.0022(11) 0.8691(5) 0.0405(4) 0.126(3) Uani 1 1 d U . .
H42A H 1.0436 0.8103 0.0407 0.190 Uiso 1 1 calc R . .
H42B H 1.0921 0.9108 0.0273 0.190 Uiso 1 1 calc R . .
H42C H 0.9162 0.8822 0.0030 0.190 Uiso 1 1 calc R . .
C24 C 0.5337(14) 0.8119(5) 0.8648(4) 0.125(3) Uani 1 1 d U . .
H24 H 0.5277 0.7919 0.9211 0.150 Uiso 1 1 calc R . .
C41 C 0.9314(16) 0.8753(8) 0.1194(6) 0.146(3) Uani 1 1 d U . .
C31 C 0.6632(13) 0.5949(6) 0.9255(5) 0.157(3) Uani 1 1 d U . .
H31A H 0.6762 0.6456 0.9497 0.236 Uiso 1 1 calc R . .
H31B H 0.7650 0.5612 0.9296 0.236 Uiso 1 1 calc R . .
H31C H 0.5732 0.5587 0.9510 0.236 Uiso 1 1 calc R . .
C25 C 0.4119(15) 0.8898(6) 0.8454(5) 0.164(4) Uani 1 1 d U . .
H25A H 0.4199 0.9135 0.7909 0.247 Uiso 1 1 calc R . .
H25B H 0.4398 0.9350 0.8741 0.247 Uiso 1 1 calc R . .
H25C H 0.2997 0.8696 0.8590 0.247 Uiso 1 1 calc R . .
C28 C 0.2076(13) 0.6594(7) 0.9305(5) 0.173(4) Uani 1 1 d U . .
H28A H 0.2523 0.6014 0.9483 0.259 Uiso 1 1 calc R . .
H28B H 0.0888 0.6586 0.9400 0.259 Uiso 1 1 calc R . .
H28C H 0.2584 0.7008 0.9577 0.259 Uiso 1 1 calc R . .
C36 C 0.4817(11) 0.7132(6) 0.1309(5) 0.138(3) Uani 1 1 d U . .
H36A H 0.5378 0.6586 0.1504 0.207 Uiso 1 1 calc R . .
H36B H 0.4084 0.7047 0.0904 0.207 Uiso 1 1 calc R . .
H36C H 0.4175 0.7316 0.1721 0.207 Uiso 1 1 calc R . .
C37 C 0.5244(11) 0.8748(6) 0.0798(5) 0.133(3) Uani 1 1 d U . .
H37A H 0.4824 0.8920 0.1266 0.200 Uiso 1 1 calc R . .
H37B H 0.4336 0.8721 0.0456 0.200 Uiso 1 1 calc R . .
H37C H 0.6053 0.9174 0.0550 0.200 Uiso 1 1 calc R . .
C39 C 0.9741(14) 0.6449(6) 0.2533(5) 0.169(4) Uani 1 1 d U . .
H39A H 1.0744 0.6795 0.2511 0.253 Uiso 1 1 calc R . .
H39B H 1.0026 0.5834 0.2595 0.253 Uiso 1 1 calc R . .
H39C H 0.9048 0.6546 0.2965 0.253 Uiso 1 1 calc R . .
C26 C 0.7091(17) 0.8422(7) 0.8438(6) 0.205(6) Uani 1 1 d . . .
H26A H 0.7846 0.7935 0.8579 0.307 Uiso 1 1 calc R . .
H26B H 0.7368 0.8888 0.8711 0.307 Uiso 1 1 calc R . .
H26C H 0.7187 0.8637 0.7890 0.307 Uiso 1 1 calc R . .
C29 C 0.1651(12) 0.6290(7) 0.7970(5) 0.156(3) Uani 1 1 d U . .
H29A H 0.1747 0.6564 0.7434 0.234 Uiso 1 1 calc R . .
H29B H 0.0490 0.6208 0.8119 0.234 Uiso 1 1 calc R . .
H29C H 0.2204 0.5726 0.8045 0.234 Uiso 1 1 calc R . .
C43 C 1.0039(14) 0.9299(7) 0.1634(5) 0.167(4) Uani 1 1 d U . .
H43A H 0.9182 0.9625 0.1853 0.251 Uiso 1 1 calc R . .
H43B H 1.0786 0.9705 0.1312 0.251 Uiso 1 1 calc R . .
H43C H 1.0654 0.8949 0.2042 0.251 Uiso 1 1 calc R . .
C13 C 0.2282(10) 0.4628(5) 0.4267(6) 0.105(3) Uani 1 1 d . . .
H13 H 0.1914 0.4216 0.3979 0.126 Uiso 1 1 calc R . .
C12 C 0.1890(9) 0.4475(4) 0.5055(7) 0.107(3) Uani 1 1 d . . .
H12 H 0.1309 0.3963 0.5271 0.129 Uiso 1 1 calc R . .
C30 C 0.6242(13) 0.6249(6) 0.8413(5) 0.138(3) Uani 1 1 d U . .
H30 H 0.7274 0.6571 0.8230 0.166 Uiso 1 1 calc R . .
C32 C 0.6287(15) 0.5594(7) 0.7950(6) 0.175(4) Uani 1 1 d U . .
H32A H 0.5432 0.5162 0.8127 0.262 Uiso 1 1 calc R . .
H32B H 0.7363 0.5312 0.7985 0.262 Uiso 1 1 calc R . .
H32C H 0.6098 0.5862 0.7421 0.262 Uiso 1 1 calc R . .
H41 H 1.007(6) 0.842(3) 0.146(3) 0.035(15) 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 C1 1.732(5) . ?
Cl2 C4 1.726(6) . ?
Si2 C34 1.841(6) . ?
Si2 C41 1.862(9) . ?
Si2 C35 1.877(7) . ?
Si2 C38 1.882(8) . ?
Si2 H41 1.95(5) . ?
Si1 C23 1.828(6) . ?
Si1 C27 1.872(9) . ?
Si1 C24 1.872(8) . ?
Si1 C30 1.877(8) . ?
Cl5 C3 1.718(5) . ?
Cl6 C2 1.711(5) . ?
C19 C18 1.411(6) . ?
C19 C20 1.413(6) . ?
C19 C7 1.440(6) . ?
C21 C20 1.385(6) . ?
C21 C1 1.428(7) . ?
C21 C5 1.439(6) . ?
C7 C8 1.401(6) . ?
C7 C6 1.422(6) . ?
C9 C8 1.410(6) . ?
C9 C10 1.420(6) . ?
C9 C17 1.442(6) . ?
C6 C5 1.383(6) . ?
C6 H6 0.9300 . ?
C8 C22 1.442(7) . ?
C17 C18 1.413(7) . ?
C17 C16 1.414(6) . ?
C5 C4 1.437(6) . ?
C20 H20 0.9300 . ?
C2 C1 1.365(7) . ?
C2 C3 1.439(8) . ?
C4 C3 1.341(7) . ?
C18 C33 1.428(7) . ?
C33 C34 1.200(7) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C16 C15 1.377(7) . ?
C16 H16 0.9300 . ?
C11 C15 1.410(7) . ?
C11 N1 1.431(7) . ?
C15 C14 1.401(7) . ?
C22 C23 1.205(7) . ?
C14 C13 1.284(10) . ?
C14 H14 0.9300 . ?
N1 C12 1.403(10) . ?
C35 C36 1.493(10) . ?
C35 C37 1.548(10) . ?
C35 H35 0.9800 . ?
C40 C38 1.479(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 C39 1.379(10) . ?
C38 H38 0.9800 . ?
C27 C29 1.482(11) . ?
C27 C28 1.501(10) . ?
C27 H27 0.9800 . ?
C42 C41 1.502(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C24 C26 1.495(13) . ?
C24 C25 1.535(11) . ?
C24 H24 0.9800 . ?
C41 C43 1.379(11) . ?
C41 H41 0.87(4) . ?
C31 C30 1.507(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 H41 1.44(5) . ?
C13 C12 1.388(10) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C30 C32 1.404(11) . ?
C30 H30 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
C34 Si2 C41 108.8(4) . . ?
C34 Si2 C35 107.7(3) . . ?
C41 Si2 C35 107.5(5) . . ?
C34 Si2 C38 106.4(3) . . ?
C41 Si2 C38 116.0(6) . . ?
C35 Si2 C38 110.2(4) . . ?
C34 Si2 H41 106.5(14) . . ?
C41 Si2 H41 26.3(12) . . ?
C35 Si2 H41 130.5(14) . . ?
C38 Si2 H41 92.9(13) . . ?
C23 Si1 C27 106.2(3) . . ?
C23 Si1 C24 108.0(3) . . ?
C27 Si1 C24 110.9(5) . . ?
C23 Si1 C30 105.9(3) . . ?
C27 Si1 C30 116.1(5) . . ?
C24 Si1 C30 109.3(4) . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 C7 120.2(4) . . ?
C20 C19 C7 118.3(4) . . ?
C20 C21 C1 122.7(5) . . ?
C20 C21 C5 119.9(4) . . ?
C1 C21 C5 117.3(4) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 C19 119.4(4) . . ?
C6 C7 C19 118.7(4) . . ?
C8 C9 C10 122.4(5) . . ?
C8 C9 C17 119.6(4) . . ?
C10 C9 C17 118.0(4) . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 C22 119.8(4) . . ?
C9 C8 C22 119.2(4) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 C9 119.6(4) . . ?
C16 C17 C9 118.5(5) . . ?
C6 C5 C4 122.4(5) . . ?
C6 C5 C21 118.6(4) . . ?
C4 C5 C21 119.0(5) . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 Cl6 121.0(5) . . ?
C3 C2 Cl6 119.4(4) . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 Cl2 120.3(4) . . ?
C5 C4 Cl2 118.2(4) . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 C33 120.9(4) . . ?
C17 C18 C33 119.1(4) . . ?
C34 C33 C18 174.7(5) . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C2 C1 C21 122.2(5) . . ?
C2 C1 Cl1 119.4(4) . . ?
C21 C1 Cl1 118.4(4) . . ?
C10 C11 C15 120.1(5) . . ?
C10 C11 N1 118.4(6) . . ?
C15 C11 N1 121.5(5) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 Cl5 121.0(5) . . ?
C2 C3 Cl5 118.6(4) . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 C11 119.9(5) . . ?
C14 C15 C11 120.6(5) . . ?
C23 C22 C8 176.9(6) . . ?
C33 C34 Si2 171.1(5) . . ?
C13 C14 C15 117.7(7) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C22 C23 Si1 173.0(5) . . ?
C12 N1 C11 113.3(6) . . ?
C36 C35 C37 110.8(7) . . ?
C36 C35 Si2 112.8(6) . . ?
C37 C35 Si2 112.1(5) . . ?
C36 C35 H35 106.9 . . ?
C37 C35 H35 106.9 . . ?
Si2 C35 H35 106.9 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C38 C40 118.3(8) . . ?
C39 C38 Si2 119.2(6) . . ?
C40 C38 Si2 115.9(6) . . ?
C39 C38 H38 98.6 . . ?
C40 C38 H38 98.6 . . ?
Si2 C38 H38 98.6 . . ?
C29 C27 C28 114.1(8) . . ?
C29 C27 Si1 115.5(6) . . ?
C28 C27 Si1 114.5(7) . . ?
C29 C27 H27 103.5 . . ?
C28 C27 H27 103.5 . . ?
Si1 C27 H27 103.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C24 C25 110.2(9) . . ?
C26 C24 Si1 113.8(7) . . ?
C25 C24 Si1 110.7(6) . . ?
C26 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
Si1 C24 H24 107.3 . . ?
C43 C41 C42 120.6(8) . . ?
C43 C41 Si2 121.1(7) . . ?
C42 C41 Si2 115.7(7) . . ?
C43 C41 H41 76(3) . . ?
C42 C41 H41 96(4) . . ?
Si2 C41 H41 83(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C43 H41 36.0(16) . . ?
H43A C43 H41 132.0 . . ?
H43B C43 H41 113.7 . . ?
H43C C43 H41 74.8 . . ?
C14 C13 C12 124.5(7) . . ?
C14 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C13 C12 N1 122.4(7) . . ?
C13 C12 H12 118.8 . . ?
N1 C12 H12 118.8 . . ?
C32 C30 C31 116.3(8) . . ?
C32 C30 Si1 118.5(7) . . ?
C31 C30 Si1 116.2(6) . . ?
C32 C30 H30 100.1 . . ?
C31 C30 H30 100.1 . . ?
Si1 C30 H30 100.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C19 C7 C8 0.5(7) . . . . ?
C20 C19 C7 C8 -179.0(4) . . . . ?
C18 C19 C7 C6 179.4(4) . . . . ?
C20 C19 C7 C6 -0.1(6) . . . . ?
C8 C7 C6 C5 178.8(5) . . . . ?
C19 C7 C6 C5 0.0(7) . . . . ?
C6 C7 C8 C9 177.3(4) . . . . ?
C19 C7 C8 C9 -3.8(7) . . . . ?
C6 C7 C8 C22 -6.1(7) . . . . ?
C19 C7 C8 C22 172.7(4) . . . . ?
C10 C9 C8 C7 -177.5(5) . . . . ?
C17 C9 C8 C7 2.9(7) . . . . ?
C10 C9 C8 C22 6.0(7) . . . . ?
C17 C9 C8 C22 -173.6(4) . . . . ?
C8 C9 C17 C18 1.3(7) . . . . ?
C10 C9 C17 C18 -178.3(4) . . . . ?
C8 C9 C17 C16 -179.9(4) . . . . ?
C10 C9 C17 C16 0.5(7) . . . . ?
C7 C6 C5 C4 179.4(4) . . . . ?
C7 C6 C5 C21 0.3(7) . . . . ?
C20 C21 C5 C6 -0.4(7) . . . . ?
C1 C21 C5 C6 -179.5(4) . . . . ?
C20 C21 C5 C4 -179.5(4) . . . . ?
C1 C21 C5 C4 1.4(6) . . . . ?
C1 C21 C20 C19 179.3(5) . . . . ?
C5 C21 C20 C19 0.2(7) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C7 C19 C20 C21 0.0(7) . . . . ?
C6 C5 C4 C3 179.5(5) . . . . ?
C21 C5 C4 C3 -1.4(7) . . . . ?
C6 C5 C4 Cl2 0.0(6) . . . . ?
C21 C5 C4 Cl2 179.1(3) . . . . ?
C20 C19 C18 C17 -176.8(4) . . . . ?
C7 C19 C18 C17 3.7(7) . . . . ?
C20 C19 C18 C33 4.9(7) . . . . ?
C7 C19 C18 C33 -174.7(4) . . . . ?
C16 C17 C18 C19 176.7(4) . . . . ?
C9 C17 C18 C19 -4.6(7) . . . . ?
C16 C17 C18 C33 -4.9(7) . . . . ?
C9 C17 C18 C33 173.8(4) . . . . ?
C19 C18 C33 C34 133(6) . . . . ?
C17 C18 C33 C34 -45(6) . . . . ?
C8 C9 C10 C11 179.6(5) . . . . ?
C17 C9 C10 C11 -0.8(7) . . . . ?
C18 C17 C16 C15 179.5(5) . . . . ?
C9 C17 C16 C15 0.8(7) . . . . ?
C3 C2 C1 C21 0.9(8) . . . . ?
Cl6 C2 C1 C21 -179.1(4) . . . . ?
C3 C2 C1 Cl1 -179.8(4) . . . . ?
Cl6 C2 C1 Cl1 0.2(6) . . . . ?
C20 C21 C1 C2 179.7(5) . . . . ?
C5 C21 C1 C2 -1.2(7) . . . . ?
C20 C21 C1 Cl1 0.5(7) . . . . ?
C5 C21 C1 Cl1 179.6(3) . . . . ?
C9 C10 C11 C15 0.0(8) . . . . ?
C9 C10 C11 N1 -178.9(5) . . . . ?
C5 C4 C3 C2 1.1(8) . . . . ?
Cl2 C4 C3 C2 -179.4(4) . . . . ?
C5 C4 C3 Cl5 -177.5(4) . . . . ?
Cl2 C4 C3 Cl5 2.1(7) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
Cl6 C2 C3 C4 179.1(4) . . . . ?
C1 C2 C3 Cl5 177.8(4) . . . . ?
Cl6 C2 C3 Cl5 -2.2(6) . . . . ?
C17 C16 C15 C14 178.1(5) . . . . ?
C17 C16 C15 C11 -1.6(8) . . . . ?
C10 C11 C15 C16 1.3(8) . . . . ?
N1 C11 C15 C16 -179.9(5) . . . . ?
C10 C11 C15 C14 -178.4(5) . . . . ?
N1 C11 C15 C14 0.4(8) . . . . ?
C7 C8 C22 C23 -126(11) . . . . ?
C9 C8 C22 C23 51(11) . . . . ?
C18 C33 C34 Si2 4(9) . . . . ?
C41 Si2 C34 C33 -138(3) . . . . ?
C35 Si2 C34 C33 106(3) . . . . ?
C38 Si2 C34 C33 -12(3) . . . . ?
C16 C15 C14 C13 179.4(6) . . . . ?
C11 C15 C14 C13 -0.9(9) . . . . ?
C8 C22 C23 Si1 15(14) . . . . ?
C27 Si1 C23 C22 -120(4) . . . . ?
C24 Si1 C23 C22 121(4) . . . . ?
C30 Si1 C23 C22 4(4) . . . . ?
C10 C11 N1 C12 180.0(5) . . . . ?
C15 C11 N1 C12 1.1(8) . . . . ?
C34 Si2 C35 C36 -60.9(6) . . . . ?
C41 Si2 C35 C36 -178.0(7) . . . . ?
C38 Si2 C35 C36 54.8(7) . . . . ?
C34 Si2 C35 C37 65.0(6) . . . . ?
C41 Si2 C35 C37 -52.1(7) . . . . ?
C38 Si2 C35 C37 -179.3(6) . . . . ?
C34 Si2 C38 C39 -37.4(10) . . . . ?
C41 Si2 C38 C39 83.8(10) . . . . ?
C35 Si2 C38 C39 -153.9(9) . . . . ?
C34 Si2 C38 C40 171.7(7) . . . . ?
C41 Si2 C38 C40 -67.2(9) . . . . ?
C35 Si2 C38 C40 55.2(9) . . . . ?
C23 Si1 C27 C29 47.5(9) . . . . ?
C24 Si1 C27 C29 164.6(7) . . . . ?
C30 Si1 C27 C29 -69.9(9) . . . . ?
C23 Si1 C27 C28 -176.8(7) . . . . ?
C24 Si1 C27 C28 -59.7(9) . . . . ?
C30 Si1 C27 C28 65.8(9) . . . . ?
C23 Si1 C24 C26 -61.6(8) . . . . ?
C27 Si1 C24 C26 -177.6(7) . . . . ?
C30 Si1 C24 C26 53.2(8) . . . . ?
C23 Si1 C24 C25 63.1(8) . . . . ?
C27 Si1 C24 C25 -52.9(8) . . . . ?
C30 Si1 C24 C25 177.9(7) . . . . ?
C34 Si2 C41 C43 21.2(14) . . . . ?
C35 Si2 C41 C43 137.5(12) . . . . ?
C38 Si2 C41 C43 -98.7(13) . . . . ?
C34 Si2 C41 C42 -177.1(8) . . . . ?
C35 Si2 C41 C42 -60.7(11) . . . . ?
C38 Si2 C41 C42 63.0(11) . . . . ?
C15 C14 C13 C12 -0.3(12) . . . . ?
C14 C13 C12 N1 2.0(13) . . . . ?
C11 N1 C12 C13 -2.3(10) . . . . ?
C23 Si1 C30 C32 -44.9(10) . . . . ?
C27 Si1 C30 C32 72.6(10) . . . . ?
C24 Si1 C30 C32 -161.0(9) . . . . ?
C23 Si1 C30 C31 169.1(8) . . . . ?
C27 Si1 C30 C31 -73.4(9) . . . . ?
C24 Si1 C30 C31 53.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.277
_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_p1111
_database_code_depnum_ccdc_archive 'CCDC 986803'
_audit_update_record             
;
2014-02-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48 F4 N2 Si2'
_chemical_formula_weight         713.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.662(2)
_cell_length_b                   7.788(2)
_cell_length_c                   17.071(5)
_cell_angle_alpha                77.759(5)
_cell_angle_beta                 88.811(6)
_cell_angle_gamma                83.896(6)
_cell_volume                     989.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    478
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      19.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             378
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2829
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         19.33
_reflns_number_total             2161
_reflns_number_gt                1363
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1043P)²+0.0000P] 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   -0.2(4)
_refine_ls_number_reflns         2161
_refine_ls_number_parameters     462
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      1.028
_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 0.1351(6) 0.2557(7) 0.9159(3) 0.0758(15) Uani 1 1 d . . .
Si2 Si 0.7145(6) 0.7498(7) 0.2740(3) 0.0755(15) Uani 1 1 d . . .
C1 C 0.656(2) -0.127(3) 0.6806(10) 0.074(7) Uani 1 1 d . . .
C2 C 0.740(2) -0.232(2) 0.6459(12) 0.060(5) Uani 1 1 d . . .
C3 C 0.810(2) -0.177(4) 0.5641(13) 0.080(6) Uani 1 1 d . . .
C4 C 0.764(2) -0.020(2) 0.5284(9) 0.046(5) Uani 1 1 d . . .
C5 C 0.662(2) 0.108(3) 0.5607(11) 0.070(6) Uani 1 1 d . . .
C6 C 0.623(2) 0.276(3) 0.5249(11) 0.067(6) Uani 1 1 d . . .
H6 H 0.6691 0.3114 0.4739 0.080 Uiso 1 1 calc R . .
C7 C 0.521(2) 0.403(3) 0.5554(9) 0.068(6) Uani 1 1 d . . .
C8 C 0.479(2) 0.574(3) 0.5180(10) 0.058(5) Uani 1 1 d . . .
C9 C 0.372(2) 0.699(3) 0.5519(11) 0.076(6) Uani 1 1 d . . .
C10 C 0.320(2) 0.873(3) 0.5170(11) 0.065(5) Uani 1 1 d . . .
H10 H 0.3549 0.9100 0.4641 0.078 Uiso 1 1 calc R . .
C11 C 0.222(2) 1.000(3) 0.5501(13) 0.073(6) Uani 1 1 d . . .
C12 C 0.092(2) 1.287(4) 0.5417(13) 0.105(7) Uani 1 1 d U . .
H12 H 0.0627 1.4030 0.5141 0.126 Uiso 1 1 calc R . .
C13 C 0.036(3) 1.222(3) 0.6268(15) 0.091(7) Uani 1 1 d U . .
H13 H -0.0270 1.3038 0.6519 0.110 Uiso 1 1 calc R . .
N1 N 0.0662(18) 1.058(3) 0.6693(10) 0.108(7) Uani 1 1 d . . .
C14 C 0.167(2) 0.936(2) 0.6298(11) 0.056(5) Uani 1 1 d . . .
C15 C 0.211(2) 0.760(4) 0.6702(10) 0.096(8) Uani 1 1 d . . .
H15 H 0.1727 0.7247 0.7226 0.116 Uiso 1 1 calc R . .
C16 C 0.3114(18) 0.636(2) 0.6337(9) 0.050(4) Uani 1 1 d . . .
C17 C 0.357(2) 0.458(3) 0.6761(9) 0.056(5) Uani 1 1 d . . .
C18 C 0.4630(19) 0.343(2) 0.6387(8) 0.045(4) Uani 1 1 d . . .
C19 C 0.504(2) 0.168(3) 0.6789(10) 0.069(5) Uani 1 1 d . . .
H19 H 0.4629 0.1309 0.7307 0.082 Uiso 1 1 calc R . .
C20 C 0.601(2) 0.054(2) 0.6435(10) 0.051(5) Uani 1 1 d . . .
C21 C 0.2934(19) 0.401(2) 0.7531(11) 0.071(5) Uani 1 1 d . . .
C22 C 0.234(2) 0.345(2) 0.8171(10) 0.065(5) Uani 1 1 d . . .
C23 C 0.225(2) 0.361(3) 0.9890(10) 0.103(6) Uani 1 1 d . . .
H23 H 0.1889 0.4873 0.9683 0.123 Uiso 1 1 calc R . .
C24 C 0.407(4) 0.353(4) 0.9921(15) 0.200(12) Uani 1 1 d U . .
H24A H 0.4408 0.3960 1.0376 0.300 Uiso 1 1 calc R . .
H24B H 0.4492 0.4239 0.9440 0.300 Uiso 1 1 calc R . .
H24C H 0.4563 0.2324 0.9970 0.300 Uiso 1 1 calc R . .
C25 C 0.150(3) 0.329(3) 1.0722(11) 0.145(9) Uani 1 1 d U . .
H25A H 0.1619 0.2039 1.0945 0.217 Uiso 1 1 calc R . .
H25B H 0.0284 0.3733 1.0703 0.217 Uiso 1 1 calc R . .
H25C H 0.2129 0.3873 1.1051 0.217 Uiso 1 1 calc R . .
C26 C -0.109(2) 0.321(3) 0.9071(11) 0.103(6) Uani 1 1 d U . .
H26 H -0.1617 0.2768 0.9593 0.124 Uiso 1 1 calc R . .
C27 C -0.138(3) 0.528(3) 0.8894(13) 0.162(9) Uani 1 1 d U . .
H27A H -0.0731 0.5746 0.8425 0.242 Uiso 1 1 calc R . .
H27B H -0.0982 0.5690 0.9344 0.242 Uiso 1 1 calc R . .
H27C H -0.2607 0.5656 0.8806 0.242 Uiso 1 1 calc R . .
C28 C -0.191(3) 0.238(3) 0.8453(12) 0.142(8) Uani 1 1 d U . .
H28A H -0.2736 0.3243 0.8131 0.213 Uiso 1 1 calc R . .
H28B H -0.2503 0.1397 0.8724 0.213 Uiso 1 1 calc R . .
H28C H -0.1006 0.1979 0.8116 0.213 Uiso 1 1 calc R . .
C29 C 0.180(4) 0.021(3) 0.9342(15) 0.157(9) Uani 1 1 d DU . .
H29 H 0.1023 -0.0054 0.8944 0.188 Uiso 1 1 calc R . .
C30 C 0.110(4) -0.092(3) 1.0120(17) 0.202(11) Uani 1 1 d U . .
H30A H 0.1377 -0.2154 1.0115 0.303 Uiso 1 1 calc R . .
H30B H -0.0151 -0.0664 1.0149 0.303 Uiso 1 1 calc R . .
H30C H 0.1639 -0.0661 1.0577 0.303 Uiso 1 1 calc R . .
C31 C 0.344(4) -0.079(4) 0.9175(18) 0.241(15) Uani 1 1 d DU . .
H31A H 0.4419 -0.0201 0.9288 0.361 Uiso 1 1 calc R . .
H31B H 0.3472 -0.0868 0.8621 0.361 Uiso 1 1 calc R . .
H31C H 0.3519 -0.1956 0.9506 0.361 Uiso 1 1 calc R . .
C32 C 0.556(2) 0.629(2) 0.4344(10) 0.067(5) Uani 1 1 d . . .
C33 C 0.616(2) 0.676(2) 0.3687(9) 0.069(5) Uani 1 1 d . . .
C34 C 0.678(4) 0.995(3) 0.2519(12) 0.158(11) Uani 1 1 d . . .
H34 H 0.7370 1.0226 0.2975 0.189 Uiso 1 1 calc R . .
C35 C 0.491(5) 1.068(4) 0.264(2) 0.254(16) Uani 1 1 d U . .
H35A H 0.4778 1.1934 0.2440 0.381 Uiso 1 1 calc R . .
H35B H 0.4630 1.0419 0.3199 0.381 Uiso 1 1 calc R . .
H35C H 0.4131 1.0141 0.2352 0.381 Uiso 1 1 calc R . .
C36 C 0.785(3) 1.078(3) 0.1839(15) 0.183(10) Uani 1 1 d U . .
H36A H 0.7505 1.0460 0.1357 0.275 Uiso 1 1 calc R . .
H36B H 0.9072 1.0378 0.1945 0.275 Uiso 1 1 calc R . .
H36C H 0.7683 1.2043 0.1774 0.275 Uiso 1 1 calc R . .
C37 C 0.948(3) 0.674(4) 0.2809(13) 0.134(8) Uani 1 1 d U . .
H37 H 1.0010 0.7114 0.2282 0.160 Uiso 1 1 calc R . .
C38 C 1.043(3) 0.756(4) 0.3433(15) 0.176(11) Uani 1 1 d U . .
H38A H 0.9919 0.7209 0.3954 0.264 Uiso 1 1 calc R . .
H38B H 1.0281 0.8826 0.3272 0.264 Uiso 1 1 calc R . .
H38C H 1.1655 0.7149 0.3453 0.264 Uiso 1 1 calc R . .
C39 C 0.985(3) 0.478(4) 0.3060(15) 0.191(12) Uani 1 1 d U . .
H39A H 1.0987 0.4394 0.2878 0.229 Uiso 1 1 d R . .
H39B H 0.8967 0.4266 0.2820 0.229 Uiso 1 1 d R . .
H39C H 0.9790 0.4420 0.3632 0.229 Uiso 1 1 d R . .
C40 C 0.606(3) 0.638(4) 0.2009(12) 0.155(9) Uani 1 1 d U . .
H40 H 0.6490 0.5138 0.2220 0.186 Uiso 1 1 calc R . .
C41 C 0.415(3) 0.624(5) 0.1991(18) 0.219(13) Uani 1 1 d U . .
H41A H 0.3778 0.5660 0.2510 0.329 Uiso 1 1 calc R . .
H41B H 0.3906 0.5580 0.1601 0.329 Uiso 1 1 calc R . .
H41C H 0.3541 0.7408 0.1852 0.329 Uiso 1 1 calc R . .
C42 C 0.699(3) 0.671(3) 0.1181(12) 0.154(9) Uani 1 1 d U . .
H42A H 0.6447 0.6115 0.0827 0.231 Uiso 1 1 calc R . .
H42B H 0.8208 0.6252 0.1250 0.231 Uiso 1 1 calc R . .
H42C H 0.6903 0.7950 0.0957 0.231 Uiso 1 1 calc R . .
F1 F 0.5911(11) -0.1738(12) 0.7555(6) 0.099(3) Uani 1 1 d . . .
F2 F 0.7852(13) -0.4054(16) 0.6821(6) 0.119(4) Uani 1 1 d . . .
F3 F 0.9022(12) -0.3019(12) 0.5350(6) 0.092(3) Uani 1 1 d . . .
F4 F 0.8232(11) 0.0371(13) 0.4500(5) 0.099(3) Uani 1 1 d . . .
N2 N 0.1920(19) 1.163(2) 0.5074(9) 0.086(5) Uani 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
Si1 C29 1.78(2) . ?
Si1 C23 1.816(15) . ?
Si1 C22 1.859(17) . ?
Si1 C26 1.885(17) . ?
Si2 C33 1.778(16) . ?
Si2 C37 1.82(2) . ?
Si2 C34 1.86(2) . ?
Si2 C40 1.92(2) . ?
C1 C2 1.23(2) . ?
C1 F1 1.352(17) . ?
C1 C20 1.44(2) . ?
C2 F2 1.368(17) . ?
C2 C3 1.48(2) . ?
C3 C4 1.26(2) . ?
C3 F3 1.32(2) . ?
C4 F4 1.398(17) . ?
C4 C5 1.40(2) . ?
C5 C6 1.33(2) . ?
C5 C20 1.47(2) . ?
C6 C7 1.38(2) . ?
C7 C8 1.36(2) . ?
C7 C18 1.475(17) . ?
C8 C9 1.41(2) . ?
C8 C32 1.52(2) . ?
C9 C10 1.38(2) . ?
C9 C16 1.462(19) . ?
C10 C11 1.39(2) . ?
C11 N2 1.32(2) . ?
C11 C14 1.42(2) . ?
C12 N2 1.39(2) . ?
C12 C13 1.51(2) . ?
C13 N1 1.32(2) . ?
N1 C14 1.43(2) . ?
C14 C15 1.41(3) . ?
C15 C16 1.41(2) . ?
C16 C17 1.43(2) . ?
C17 C18 1.389(19) . ?
C17 C21 1.39(2) . ?
C18 C19 1.39(2) . ?
C19 C20 1.33(2) . ?
C21 C22 1.19(2) . ?
C23 C24 1.39(3) . ?
C23 C25 1.50(2) . ?
C26 C28 1.53(2) . ?
C26 C27 1.56(3) . ?
C29 C31 1.469(19) . ?
C29 C30 1.55(3) . ?
C32 C33 1.203(19) . ?
C34 C36 1.48(2) . ?
C34 C35 1.51(3) . ?
C37 C39 1.49(3) . ?
C37 C38 1.58(3) . ?
C40 C41 1.47(3) . ?
C40 C42 1.56(2) . ?

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
C29 Si1 C23 115.6(12) . . ?
C29 Si1 C22 106.9(9) . . ?
C23 Si1 C22 107.5(8) . . ?
C29 Si1 C26 110.1(11) . . ?
C23 Si1 C26 109.1(9) . . ?
C22 Si1 C26 107.4(8) . . ?
C33 Si2 C37 108.7(9) . . ?
C33 Si2 C34 106.5(8) . . ?
C37 Si2 C34 111.0(13) . . ?
C33 Si2 C40 105.6(8) . . ?
C37 Si2 C40 109.2(11) . . ?
C34 Si2 C40 115.4(13) . . ?
C2 C1 F1 123(2) . . ?
C2 C1 C20 124.0(18) . . ?
F1 C1 C20 112.3(17) . . ?
C1 C2 F2 122(2) . . ?
C1 C2 C3 121.9(18) . . ?
F2 C2 C3 116(2) . . ?
C4 C3 F3 128(2) . . ?
C4 C3 C2 116.6(17) . . ?
F3 C3 C2 116(2) . . ?
C3 C4 F4 118.5(18) . . ?
C3 C4 C5 125.9(18) . . ?
F4 C4 C5 115.6(16) . . ?
C6 C5 C4 125.8(19) . . ?
C6 C5 C20 116.9(18) . . ?
C4 C5 C20 117(2) . . ?
C5 C6 C7 126.7(19) . . ?
C8 C7 C6 126.6(16) . . ?
C8 C7 C18 119.1(19) . . ?
C6 C7 C18 114(2) . . ?
C7 C8 C9 124.2(17) . . ?
C7 C8 C32 115.8(16) . . ?
C9 C8 C32 120.0(17) . . ?
C10 C9 C8 127.5(19) . . ?
C10 C9 C16 116.4(17) . . ?
C8 C9 C16 116(2) . . ?
C9 C10 C11 128.7(19) . . ?
N2 C11 C10 119(2) . . ?
N2 C11 C14 126.8(19) . . ?
C10 C11 C14 113.7(19) . . ?
N2 C12 C13 115(2) . . ?
N1 C13 C12 126(2) . . ?
C13 N1 C14 115(2) . . ?
C15 C14 C11 121.9(18) . . ?
C15 C14 N1 120.3(18) . . ?
C11 C14 N1 117.9(18) . . ?
C14 C15 C16 122.2(16) . . ?
C15 C16 C17 121.4(17) . . ?
C15 C16 C9 117.0(18) . . ?
C17 C16 C9 121.5(17) . . ?
C18 C17 C21 121.0(17) . . ?
C18 C17 C16 119.0(15) . . ?
C21 C17 C16 119.9(17) . . ?
C17 C18 C19 119.2(14) . . ?
C17 C18 C7 120.0(18) . . ?
C19 C18 C7 120.7(17) . . ?
C20 C19 C18 120.5(16) . . ?
C19 C20 C1 125.0(19) . . ?
C19 C20 C5 120.9(18) . . ?
C1 C20 C5 114.1(19) . . ?
C22 C21 C17 175.7(17) . . ?
C21 C22 Si1 178.5(15) . . ?
C24 C23 C25 110.1(17) . . ?
C24 C23 Si1 116.2(15) . . ?
C25 C23 Si1 118.2(13) . . ?
C28 C26 C27 114.3(17) . . ?
C28 C26 Si1 111.4(14) . . ?
C27 C26 Si1 107.3(13) . . ?
C31 C29 C30 104(2) . . ?
C31 C29 Si1 127(2) . . ?
C30 C29 Si1 119.4(17) . . ?
C33 C32 C8 178.8(17) . . ?
C32 C33 Si2 176.8(14) . . ?
C36 C34 C35 122(2) . . ?
C36 C34 Si2 112.8(17) . . ?
C35 C34 Si2 114(2) . . ?
C39 C37 C38 107(2) . . ?
C39 C37 Si2 113.3(16) . . ?
C38 C37 Si2 111.2(16) . . ?
C41 C40 C42 116(2) . . ?
C41 C40 Si2 123.5(15) . . ?
C42 C40 Si2 110.6(15) . . ?
C11 N2 C12 118(2) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        19.33
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.179
_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_p11
_database_code_depnum_ccdc_archive 'CCDC 986804'
_audit_update_record             
;
2014-02-14 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H48 Cl4 N2 Si2'
_chemical_formula_weight         778.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.925(3)
_cell_length_b                   15.284(6)
_cell_length_c                   17.503(6)
_cell_angle_alpha                99.800(17)
_cell_angle_beta                 90.499(17)
_cell_angle_gamma                90.132(15)
_cell_volume                     2088.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    381
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      17.51

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5181
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         18.17
_reflns_number_total             2908
_reflns_number_gt                1727
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.095(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2908
_refine_ls_number_parameters     416
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1380
_refine_ls_wR_factor_ref         0.3891
_refine_ls_wR_factor_gt          0.3565
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.295
_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
C1 C 0.2257(11) 0.4380(5) 1.0728(5) 0.066(6) Uani 1 1 d G . .
C2 C 0.1395(11) 0.3611(5) 1.0405(6) 0.077(7) Uani 1 1 d GU . .
C3 C 0.0927(10) 0.3473(5) 0.9627(6) 0.068(6) Uani 1 1 d GU . .
C4 C 0.1321(11) 0.4104(5) 0.9171(5) 0.056(6) Uani 1 1 d GU . .
C5 C 0.2182(8) 0.4874(5) 0.9493(4) 0.053(5) Uani 1 1 d GU . .
C20 C 0.2650(8) 0.5012(5) 1.0272(4) 0.062(6) Uani 1 1 d GU . .
C7 C 0.3546(7) 0.6346(4) 0.9490(4) 0.065(6) Uani 1 1 d G . .
C8 C 0.3988(9) 0.6973(5) 0.9037(4) 0.073(7) Uani 1 1 d G . .
C9 C 0.4862(7) 0.7736(4) 0.9366(4) 0.063(6) Uani 1 1 d G . .
C16 C 0.5295(7) 0.7872(4) 1.0148(4) 0.053(5) Uani 1 1 d G . .
C17 C 0.4853(9) 0.7245(5) 1.0602(4) 0.063(6) Uani 1 1 d G . .
C18 C 0.3979(7) 0.6482(5) 1.0273(4) 0.068(6) Uani 1 1 d GU . .
C11 C 0.6332(9) 0.9049(5) 0.9320(5) 0.070(6) Uani 1 1 d GU . .
N1 N 0.6822(11) 0.9621(5) 0.8823(5) 0.108(8) Uani 1 1 d G . .
C12 C 0.7732(11) 1.0387(5) 0.9110(6) 0.113(11) Uani 1 1 d G . .
H12 H 0.8060 1.0769 0.8777 0.136 Uiso 1 1 calc R . .
C13 C 0.8151(10) 1.0582(5) 0.9893(6) 0.123(11) Uani 1 1 d G . .
H13 H 0.8760 1.1094 1.0085 0.148 Uiso 1 1 calc R . .
N2 N 0.7661(11) 1.0010(5) 1.0390(6) 0.096(7) Uani 1 1 d G . .
C14 C 0.6751(9) 0.9244(5) 1.0103(5) 0.068(6) Uani 1 1 d G . .
Cl4 Cl 0.0779(8) 0.3979(4) 0.8214(3) 0.093(2) Uani 1 1 d . . .
Cl1 Cl 0.2773(8) 0.4448(4) 1.1709(3) 0.091(2) Uani 1 1 d . . .
Si1 Si 0.2071(8) 0.7182(4) 0.6647(3) 0.077(2) Uani 1 1 d . . .
Cl3 Cl -0.0115(8) 0.2536(4) 0.9174(4) 0.100(3) Uani 1 1 d . . .
Si2 Si 0.5417(9) 0.7865(4) 1.3174(3) 0.087(3) Uani 1 1 d . . .
Cl2 Cl 0.0767(8) 0.2789(4) 1.0928(4) 0.101(3) Uani 1 1 d . . .
C6 C 0.262(2) 0.5525(16) 0.9086(10) 0.070(6) Uani 1 1 d . . .
H6 H 0.2360 0.5464 0.8560 0.083 Uiso 1 1 calc R . .
C21 C 0.342(3) 0.6963(12) 0.8212(16) 0.063(6) Uani 1 1 d . . .
C19 C 0.351(2) 0.5759(15) 1.0635(10) 0.065(6) Uani 1 1 d . . .
H19 H 0.3795 0.5789 1.1155 0.077 Uiso 1 1 calc R . .
C32 C 0.509(3) 0.7417(12) 1.1470(16) 0.066(7) Uani 1 1 d . . .
C29 C 0.378(4) 0.7131(19) 0.5955(15) 0.118(9) Uani 1 1 d . . .
H29 H 0.3338 0.7294 0.5474 0.142 Uiso 1 1 calc R . .
C33 C 0.524(3) 0.7560(14) 1.2120(13) 0.074(7) Uani 1 1 d . . .
C40 C 0.395(4) 0.883(2) 1.3417(18) 0.160(13) Uani 1 1 d . . .
H40 H 0.2917 0.8505 1.3245 0.191 Uiso 1 1 calc R . .
C26 C 0.125(4) 0.8367(17) 0.6814(16) 0.119(9) Uani 1 1 d D . .
H26 H 0.2265 0.8729 0.6948 0.143 Uiso 1 1 calc R . .
C22 C 0.288(3) 0.6919(13) 0.7551(15) 0.077(7) Uani 1 1 d . . .
C41 C 0.384(6) 0.945(3) 1.287(2) 0.29(3) Uani 1 1 d . . .
H41A H 0.3726 1.0045 1.3142 0.441 Uiso 1 1 calc R . .
H41B H 0.2876 0.9301 1.2532 0.441 Uiso 1 1 calc R . .
H41C H 0.4844 0.9408 1.2558 0.441 Uiso 1 1 calc R . .
C10 C 0.536(2) 0.8382(14) 0.8929(12) 0.070(6) Uani 1 1 d . . .
H10 H 0.5058 0.8354 0.8411 0.084 Uiso 1 1 calc R . .
C15 C 0.622(3) 0.8611(14) 1.0509(12) 0.071(6) Uani 1 1 d . . .
H15 H 0.6479 0.8671 1.1035 0.085 Uiso 1 1 calc R . .
C27 C 0.058(5) 0.868(2) 0.6121(17) 0.172(14) Uani 1 1 d . . .
H27A H -0.0092 0.8219 0.5821 0.258 Uiso 1 1 calc R . .
H27B H 0.1496 0.8831 0.5814 0.258 Uiso 1 1 calc R . .
H27C H -0.0111 0.9195 0.6278 0.258 Uiso 1 1 calc R . .
C28 C 0.020(5) 0.8570(19) 0.7514(16) 0.185(17) Uani 1 1 d D . .
H28A H -0.0335 0.9135 0.7526 0.278 Uiso 1 1 calc R . .
H28B H 0.0900 0.8590 0.7967 0.278 Uiso 1 1 calc R . .
H28C H -0.0645 0.8118 0.7504 0.278 Uiso 1 1 calc R . .
C31 C 0.522(4) 0.782(3) 0.629(2) 0.198(16) Uani 1 1 d . . .
H31A H 0.5909 0.7576 0.6657 0.297 Uiso 1 1 calc R . .
H31B H 0.4718 0.8363 0.6547 0.297 Uiso 1 1 calc R . .
H31C H 0.5916 0.7947 0.5875 0.297 Uiso 1 1 calc R . .
C42 C 0.345(4) 0.910(2) 1.4234(17) 0.161(12) Uani 1 1 d . . .
H42A H 0.4379 0.9387 1.4531 0.242 Uiso 1 1 calc R . .
H42B H 0.3116 0.8584 1.4441 0.242 Uiso 1 1 calc R . .
H42C H 0.2514 0.9505 1.4261 0.242 Uiso 1 1 calc R . .
C30 C 0.460(4) 0.619(2) 0.5759(19) 0.198(16) Uani 1 1 d . . .
H30A H 0.5683 0.6245 0.5525 0.296 Uiso 1 1 calc R . .
H30B H 0.3886 0.5810 0.5405 0.296 Uiso 1 1 calc R . .
H30C H 0.4748 0.5951 0.6226 0.296 Uiso 1 1 calc R . .
C25 C -0.013(4) 0.6274(19) 0.5434(16) 0.162(13) Uani 1 1 d . . .
H25A H 0.0514 0.5832 0.5105 0.243 Uiso 1 1 calc R . .
H25B H 0.0034 0.6841 0.5278 0.243 Uiso 1 1 calc R . .
H25C H -0.1305 0.6117 0.5390 0.243 Uiso 1 1 calc R . .
C23 C 0.041(4) 0.632(3) 0.621(2) 0.173(14) Uani 1 1 d D . .
H23 H -0.0545 0.6689 0.6415 0.207 Uiso 1 1 calc R . .
C24 C 0.002(6) 0.560(3) 0.667(2) 0.24(2) Uani 1 1 d D . .
H24A H -0.1132 0.5418 0.6586 0.365 Uiso 1 1 calc R . .
H24B H 0.0201 0.5830 0.7213 0.365 Uiso 1 1 calc R . .
H24C H 0.0752 0.5106 0.6515 0.365 Uiso 1 1 calc R . .
C37 C 0.762(4) 0.815(2) 1.3390(15) 0.144(12) Uani 1 1 d . . .
H37 H 0.8208 0.7584 1.3241 0.173 Uiso 1 1 calc R . .
C38 C 0.848(4) 0.874(3) 1.2958(18) 0.185(17) Uani 1 1 d . . .
H38A H 0.7780 0.9244 1.2932 0.277 Uiso 1 1 calc R . .
H38B H 0.8690 0.8429 1.2442 0.277 Uiso 1 1 calc R . .
H38C H 0.9525 0.8927 1.3210 0.277 Uiso 1 1 calc R . .
C39 C 0.803(5) 0.841(2) 1.4286(16) 0.195(16) Uani 1 1 d . . .
H39A H 0.8791 0.7986 1.4442 0.293 Uiso 1 1 calc R . .
H39B H 0.7008 0.8425 1.4575 0.293 Uiso 1 1 calc R . .
H39C H 0.8553 0.8991 1.4385 0.293 Uiso 1 1 calc R . .
C34 C 0.476(6) 0.692(2) 1.3597(16) 0.151(15) Uani 1 1 d . . .
H34 H 0.4863 0.7096 1.4160 0.182 Uiso 1 1 calc R . .
C35 C 0.318(6) 0.661(2) 1.345(2) 0.20(2) Uani 1 1 d . . .
H35A H 0.3003 0.6448 1.2905 0.305 Uiso 1 1 calc R . .
H35B H 0.2388 0.7065 1.3659 0.305 Uiso 1 1 calc R . .
H35C H 0.3009 0.6101 1.3698 0.305 Uiso 1 1 calc R . .
C36 C 0.579(6) 0.609(2) 1.3383(18) 0.22(2) Uani 1 1 d . . .
H36A H 0.5671 0.5725 1.3772 0.330 Uiso 1 1 calc R . .
H36B H 0.6959 0.6253 1.3348 0.330 Uiso 1 1 calc R . .
H36C H 0.5413 0.5773 1.2891 0.330 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
C1 C2 1.3900 . ?
C1 C20 1.3900 . ?
C1 Cl1 1.748(11) . ?
C2 C3 1.3900 . ?
C2 Cl2 1.749(10) . ?
C3 C4 1.3900 . ?
C3 Cl3 1.719(9) . ?
C4 C5 1.3900 . ?
C4 Cl4 1.704(11) . ?
C5 C6 1.37(2) . ?
C5 C20 1.3900 . ?
C20 C19 1.38(2) . ?
C7 C8 1.3900 . ?
C7 C18 1.3900 . ?
C7 C6 1.51(2) . ?
C8 C9 1.3900 . ?
C8 C21 1.50(3) . ?
C9 C16 1.3900 . ?
C9 C10 1.41(2) . ?
C16 C17 1.3900 . ?
C16 C15 1.40(2) . ?
C17 C18 1.3900 . ?
C17 C32 1.51(3) . ?
C18 C19 1.42(2) . ?
C11 C10 1.36(2) . ?
C11 C14 1.3900 . ?
C11 N1 1.3900 . ?
N1 C12 1.3900 . ?
C12 C13 1.3899 . ?
C12 H12 0.9300 . ?
C13 N2 1.3900 . ?
C13 H13 0.9300 . ?
N2 C14 1.3901 . ?
C14 C15 1.36(2) . ?
Si1 C22 1.81(3) . ?
Si1 C29 1.82(2) . ?
Si1 C26 1.90(3) . ?
Si1 C23 1.92(3) . ?
Si2 C34 1.81(3) . ?
Si2 C37 1.82(3) . ?
Si2 C33 1.83(2) . ?
Si2 C40 1.88(3) . ?
C6 H6 0.9300 . ?
C21 C22 1.22(3) . ?
C19 H19 0.9300 . ?
C32 C33 1.13(2) . ?
C29 C30 1.56(3) . ?
C29 C31 1.60(4) . ?
C29 H29 0.9800 . ?
C40 C41 1.46(4) . ?
C40 C42 1.48(3) . ?
C40 H40 0.9800 . ?
C26 C27 1.47(3) . ?
C26 C28 1.475(18) . ?
C26 H26 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C25 C23 1.40(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 C24 1.504(19) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C37 C38 1.44(4) . ?
C37 C39 1.58(3) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C34 C35 1.34(5) . ?
C34 C36 1.50(4) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
C2 C1 C20 120.0 . . ?
C2 C1 Cl1 114.4(3) . . ?
C20 C1 Cl1 125.6(3) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 Cl2 115.8(5) . . ?
C1 C2 Cl2 124.1(5) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 Cl3 123.3(5) . . ?
C4 C3 Cl3 116.7(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 Cl4 122.4(3) . . ?
C5 C4 Cl4 117.6(3) . . ?
C6 C5 C20 116.3(9) . . ?
C6 C5 C4 123.7(9) . . ?
C20 C5 C4 120.0 . . ?
C19 C20 C5 123.5(8) . . ?
C19 C20 C1 116.5(8) . . ?
C5 C20 C1 120.0 . . ?
C8 C7 C18 120.0 . . ?
C8 C7 C6 116.8(7) . . ?
C18 C7 C6 123.2(7) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C21 125.3(7) . . ?
C9 C8 C21 114.3(7) . . ?
C8 C9 C16 120.0 . . ?
C8 C9 C10 122.2(8) . . ?
C16 C9 C10 117.8(8) . . ?
C17 C16 C9 120.0 . . ?
C17 C16 C15 117.1(8) . . ?
C9 C16 C15 122.8(8) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C32 117.6(8) . . ?
C16 C17 C32 121.9(8) . . ?
C17 C18 C7 120.0 . . ?
C17 C18 C19 127.5(8) . . ?
C7 C18 C19 112.4(8) . . ?
C10 C11 C14 129.9(10) . . ?
C10 C11 N1 109.9(10) . . ?
C14 C11 N1 120.0 . . ?
C12 N1 C11 120.0 . . ?
C13 C12 N1 120.0 . . ?
C13 C12 H12 120.0 . . ?
N1 C12 H12 120.0 . . ?
C12 C13 N2 120.0 . . ?
C12 C13 H13 120.0 . . ?
N2 C13 H13 120.0 . . ?
C13 N2 C14 120.0 . . ?
C15 C14 C11 113.0(10) . . ?
C15 C14 N2 126.9(10) . . ?
C11 C14 N2 120.0 . . ?
C22 Si1 C29 109.2(12) . . ?
C22 Si1 C26 109.5(11) . . ?
C29 Si1 C26 107.1(13) . . ?
C22 Si1 C23 110.5(14) . . ?
C29 Si1 C23 107.1(15) . . ?
C26 Si1 C23 113.3(16) . . ?
C34 Si2 C37 111.9(19) . . ?
C34 Si2 C33 107.9(11) . . ?
C37 Si2 C33 106.6(11) . . ?
C34 Si2 C40 112.4(19) . . ?
C37 Si2 C40 113.3(15) . . ?
C33 Si2 C40 104.0(12) . . ?
C5 C6 C7 119.9(13) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C22 C21 C8 176.0(19) . . ?
C20 C19 C18 124.7(14) . . ?
C20 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?
C33 C32 C17 178(2) . . ?
C30 C29 C31 108(3) . . ?
C30 C29 Si1 113(2) . . ?
C31 C29 Si1 109.8(19) . . ?
C30 C29 H29 108.6 . . ?
C31 C29 H29 108.6 . . ?
Si1 C29 H29 108.6 . . ?
C32 C33 Si2 176(2) . . ?
C41 C40 C42 121(3) . . ?
C41 C40 Si2 117(3) . . ?
C42 C40 Si2 118(2) . . ?
C41 C40 H40 96.0 . . ?
C42 C40 H40 96.0 . . ?
Si2 C40 H40 96.0 . . ?
C27 C26 C28 115(3) . . ?
C27 C26 Si1 115.5(19) . . ?
C28 C26 Si1 112.7(19) . . ?
C27 C26 H26 103.8 . . ?
C28 C26 H26 103.8 . . ?
Si1 C26 H26 103.8 . . ?
C21 C22 Si1 164.2(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C10 C9 115.0(15) . . ?
C11 C10 H10 122.5 . . ?
C9 C10 H10 122.5 . . ?
C14 C15 C16 121.1(16) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C23 C24 123(3) . . ?
C25 C23 Si1 120(3) . . ?
C24 C23 Si1 116(2) . . ?
C25 C23 H23 93.7 . . ?
C24 C23 H23 93.7 . . ?
Si1 C23 H23 93.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C37 C39 111(3) . . ?
C38 C37 Si2 120(2) . . ?
C39 C37 Si2 114(2) . . ?
C38 C37 H37 103.5 . . ?
C39 C37 H37 103.5 . . ?
Si2 C37 H37 103.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C34 C36 102(3) . . ?
C35 C34 Si2 118(3) . . ?
C36 C34 Si2 116(3) . . ?
C35 C34 H34 106.6 . . ?
C36 C34 H34 106.6 . . ?
Si2 C34 H34 106.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 C1 C2 C3 0.0 . . . . ?
Cl1 C1 C2 C3 -179.4(6) . . . . ?
C20 C1 C2 Cl2 -177.7(5) . . . . ?
Cl1 C1 C2 Cl2 3.0(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Cl2 C2 C3 C4 177.9(5) . . . . ?
C1 C2 C3 Cl3 179.1(5) . . . . ?
Cl2 C2 C3 Cl3 -3.0(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
Cl3 C3 C4 C5 -179.2(5) . . . . ?
C2 C3 C4 Cl4 -179.8(6) . . . . ?
Cl3 C3 C4 Cl4 1.1(4) . . . . ?
C3 C4 C5 C6 179.7(10) . . . . ?
Cl4 C4 C5 C6 -0.5(9) . . . . ?
C3 C4 C5 C20 0.0 . . . . ?
Cl4 C4 C5 C20 179.8(6) . . . . ?
C6 C5 C20 C19 0.3(13) . . . . ?
C4 C5 C20 C19 -179.9(9) . . . . ?
C6 C5 C20 C1 -179.7(9) . . . . ?
C4 C5 C20 C1 0.0 . . . . ?
C2 C1 C20 C19 180.0(8) . . . . ?
Cl1 C1 C20 C19 -0.8(8) . . . . ?
C2 C1 C20 C5 0.0 . . . . ?
Cl1 C1 C20 C5 179.3(6) . . . . ?
C18 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C9 -178.9(8) . . . . ?
C18 C7 C8 C21 -172.1(11) . . . . ?
C6 C7 C8 C21 9.0(12) . . . . ?
C7 C8 C9 C16 0.0 . . . . ?
C21 C8 C9 C16 173.0(10) . . . . ?
C7 C8 C9 C10 178.8(10) . . . . ?
C21 C8 C9 C10 -8.2(12) . . . . ?
C8 C9 C16 C17 0.0 . . . . ?
C10 C9 C16 C17 -178.9(9) . . . . ?
C8 C9 C16 C15 177.9(10) . . . . ?
C10 C9 C16 C15 -1.0(14) . . . . ?
C9 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 -178.0(10) . . . . ?
C9 C16 C17 C32 -171.8(10) . . . . ?
C15 C16 C17 C32 10.2(12) . . . . ?
C16 C17 C18 C7 0.0 . . . . ?
C32 C17 C18 C7 172.2(10) . . . . ?
C16 C17 C18 C19 176.5(9) . . . . ?
C32 C17 C18 C19 -11.4(12) . . . . ?
C8 C7 C18 C17 0.0 . . . . ?
C6 C7 C18 C17 178.8(9) . . . . ?
C8 C7 C18 C19 -177.0(8) . . . . ?
C6 C7 C18 C19 1.8(12) . . . . ?
C10 C11 N1 C12 175.8(9) . . . . ?
C14 C11 N1 C12 0.0 . . . . ?
C11 N1 C12 C13 0.0 . . . . ?
N1 C12 C13 N2 0.0 . . . . ?
C12 C13 N2 C14 0.0 . . . . ?
C10 C11 C14 C15 6.8(15) . . . . ?
N1 C11 C14 C15 -178.4(10) . . . . ?
C10 C11 C14 N2 -174.9(11) . . . . ?
N1 C11 C14 N2 0.0 . . . . ?
C13 N2 C14 C15 178.1(11) . . . . ?
C13 N2 C14 C11 0.0 . . . . ?
C20 C5 C6 C7 -1.0(17) . . . . ?
C4 C5 C6 C7 179.3(8) . . . . ?
C8 C7 C6 C5 178.7(10) . . . . ?
C18 C7 C6 C5 -0.1(18) . . . . ?
C7 C8 C21 C22 16(31) . . . . ?
C9 C8 C21 C22 -156(30) . . . . ?
C5 C20 C19 C18 1.6(19) . . . . ?
C1 C20 C19 C18 -178.3(10) . . . . ?
C17 C18 C19 C20 -179.3(9) . . . . ?
C7 C18 C19 C20 -2.6(17) . . . . ?
C18 C17 C32 C33 -105(80) . . . . ?
C16 C17 C32 C33 67(80) . . . . ?
C22 Si1 C29 C30 61(3) . . . . ?
C26 Si1 C29 C30 180(2) . . . . ?
C23 Si1 C29 C30 -58(3) . . . . ?
C22 Si1 C29 C31 -60(2) . . . . ?
C26 Si1 C29 C31 59(2) . . . . ?
C23 Si1 C29 C31 -179(2) . . . . ?
C17 C32 C33 Si2 -23(100) . . . . ?
C34 Si2 C33 C32 138(32) . . . . ?
C37 Si2 C33 C32 -101(33) . . . . ?
C40 Si2 C33 C32 19(33) . . . . ?
C34 Si2 C40 C41 -152(3) . . . . ?
C37 Si2 C40 C41 80(4) . . . . ?
C33 Si2 C40 C41 -36(4) . . . . ?
C34 Si2 C40 C42 48(3) . . . . ?
C37 Si2 C40 C42 -80(3) . . . . ?
C33 Si2 C40 C42 164(3) . . . . ?
C22 Si1 C26 C27 179(2) . . . . ?
C29 Si1 C26 C27 60(3) . . . . ?
C23 Si1 C26 C27 -57(3) . . . . ?
C22 Si1 C26 C28 -46(3) . . . . ?
C29 Si1 C26 C28 -164(2) . . . . ?
C23 Si1 C26 C28 78(3) . . . . ?
C8 C21 C22 Si1 127(27) . . . . ?
C29 Si1 C22 C21 101(7) . . . . ?
C26 Si1 C22 C21 -16(8) . . . . ?
C23 Si1 C22 C21 -142(7) . . . . ?
C14 C11 C10 C9 -8(2) . . . . ?
N1 C11 C10 C9 177.0(10) . . . . ?
C8 C9 C10 C11 -174.6(8) . . . . ?
C16 C9 C10 C11 4.2(17) . . . . ?
C11 C14 C15 C16 -2.4(19) . . . . ?
N2 C14 C15 C16 179.4(9) . . . . ?
C17 C16 C15 C14 178.0(11) . . . . ?
C9 C16 C15 C14 0(2) . . . . ?
C22 Si1 C23 C25 -166(3) . . . . ?
C29 Si1 C23 C25 -47(3) . . . . ?
C26 Si1 C23 C25 70(3) . . . . ?
C22 Si1 C23 C24 2(4) . . . . ?
C29 Si1 C23 C24 120(3) . . . . ?
C26 Si1 C23 C24 -122(3) . . . . ?
C34 Si2 C37 C38 165(3) . . . . ?
C33 Si2 C37 C38 47(3) . . . . ?
C40 Si2 C37 C38 -66(3) . . . . ?
C34 Si2 C37 C39 -61(3) . . . . ?
C33 Si2 C37 C39 -179(2) . . . . ?
C40 Si2 C37 C39 68(3) . . . . ?
C37 Si2 C34 C35 -177(3) . . . . ?
C33 Si2 C34 C35 -60(3) . . . . ?
C40 Si2 C34 C35 54(3) . . . . ?
C37 Si2 C34 C36 -55(3) . . . . ?
C33 Si2 C34 C36 62(3) . . . . ?
C40 Si2 C34 C36 176(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        18.17
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.199
