# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_Greg1595f
_database_code_depnum_ccdc_archive 'CCDC 1414787'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Br2 N4 Si2, 0.5(C6 H14)'
_chemical_formula_sum            'C57 H79 Br2 N4 Si2'
_chemical_formula_weight         1036.24

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   38.860(2)
_cell_length_b                   15.6626(9)
_cell_length_c                   22.7308(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.774(3)
_cell_angle_gamma                90.00
_cell_volume                     11224.8(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9688
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.43

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4376
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_process_details   
;
SADABS 2009/2 (Bruker AXS, 2009)
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56069
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11020
_reflns_number_gt                7421
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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)+(0.0392P)²+13.9415P] 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         11020
_refine_ls_number_parameters     629
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67655(9) 0.83893(17) 0.69877(15) 0.0180(6) Uani 1 1 d . . .
C2 C 0.73823(10) 0.91447(19) 0.76585(16) 0.0241(7) Uani 1 1 d . . .
H2A H 0.7623 0.9471 0.7785 0.029 Uiso 1 1 calc R . .
C3 C 0.72825(10) 0.88941(19) 0.81044(16) 0.0244(7) Uani 1 1 d . . .
H3A H 0.7441 0.9009 0.8609 0.029 Uiso 1 1 calc R . .
C4 C 0.70199(10) 0.91133(18) 0.63221(15) 0.0220(7) Uani 1 1 d . . .
C5 C 0.67564(10) 0.98221(19) 0.59539(17) 0.0263(7) Uani 1 1 d . . .
C6 C 0.67077(11) 1.0075(2) 0.53219(17) 0.0338(8) Uani 1 1 d . . .
H6A H 0.6523 1.0536 0.5045 0.041 Uiso 1 1 calc R . .
C7 C 0.69246(12) 0.9666(2) 0.50923(18) 0.0374(9) Uani 1 1 d . . .
H7A H 0.6887 0.9849 0.4659 0.045 Uiso 1 1 calc R . .
C8 C 0.71948(11) 0.8997(2) 0.54807(18) 0.0338(8) Uani 1 1 d . . .
H8A H 0.7346 0.8735 0.5318 0.041 Uiso 1 1 calc R . .
C9 C 0.72506(10) 0.86957(19) 0.61136(16) 0.0250(7) Uani 1 1 d . . .
C10 C 0.65601(11) 1.0335(2) 0.62557(19) 0.0331(8) Uani 1 1 d . . .
H10A H 0.6547 0.9955 0.6596 0.040 Uiso 1 1 calc R . .
C11 C 0.68465(12) 1.1093(2) 0.6698(2) 0.0406(9) Uani 1 1 d . . .
H11A H 0.6874 1.1469 0.6383 0.049 Uiso 1 1 calc R . .
H11B H 0.7127 1.0883 0.7094 0.049 Uiso 1 1 calc R . .
H11C H 0.6721 1.1412 0.6900 0.049 Uiso 1 1 calc R . .
C12 C 0.61115(13) 1.0633(3) 0.5678(2) 0.0614(12) Uani 1 1 d . . .
H12C H 0.5992 1.0903 0.5911 0.074 Uiso 1 1 calc R . .
H12B H 0.5936 1.0142 0.5392 0.074 Uiso 1 1 calc R . .
H12A H 0.6116 1.1046 0.5359 0.074 Uiso 1 1 calc R . .
C13 C 0.75672(11) 0.7987(2) 0.65597(18) 0.0313(8) Uani 1 1 d . . .
H13A H 0.7485 0.7715 0.6859 0.038 Uiso 1 1 calc R . .
C14 C 0.80117(11) 0.8363(2) 0.70767(19) 0.0395(9) Uani 1 1 d . . .
H14A H 0.8012 0.8771 0.7403 0.047 Uiso 1 1 calc R . .
H14B H 0.8094 0.8656 0.6796 0.047 Uiso 1 1 calc R . .
H14C H 0.8214 0.7903 0.7362 0.047 Uiso 1 1 calc R . .
C15 C 0.75752(12) 0.7288(2) 0.6096(2) 0.0419(9) Uani 1 1 d . . .
H15C H 0.7753 0.6813 0.6408 0.050 Uiso 1 1 calc R . .
H15B H 0.7692 0.7522 0.5846 0.050 Uiso 1 1 calc R . .
H15A H 0.7286 0.7082 0.5737 0.050 Uiso 1 1 calc R . .
C16 C 0.67072(9) 0.81330(18) 0.80362(15) 0.0205(7) Uani 1 1 d . . .
C17 C 0.68719(10) 0.74027(19) 0.84652(16) 0.0233(7) Uani 1 1 d . . .
C18 C 0.67070(11) 0.7179(2) 0.88501(17) 0.0316(8) Uani 1 1 d . . .
H18A H 0.6813 0.6688 0.9152 0.038 Uiso 1 1 calc R . .
C19 C 0.63931(12) 0.7659(2) 0.88003(19) 0.0381(9) Uani 1 1 d . . .
H19A H 0.6287 0.7497 0.9069 0.046 Uiso 1 1 calc R . .
C20 C 0.62333(11) 0.8370(2) 0.83630(18) 0.0344(8) Uani 1 1 d . . .
H20A H 0.6016 0.8692 0.8331 0.041 Uiso 1 1 calc R . .
C21 C 0.63846(10) 0.8629(2) 0.79670(16) 0.0259(7) Uani 1 1 d . . .
C22 C 0.72208(10) 0.68677(19) 0.85434(16) 0.0252(7) Uani 1 1 d . . .
H22A H 0.7278 0.7092 0.8197 0.030 Uiso 1 1 calc R . .
C23 C 0.76295(11) 0.6956(2) 0.93148(18) 0.0338(8) Uani 1 1 d . . .
H23A H 0.7583 0.6724 0.9664 0.041 Uiso 1 1 calc R . .
H23B H 0.7707 0.7561 0.9422 0.041 Uiso 1 1 calc R . .
H23C H 0.7859 0.6640 0.9351 0.041 Uiso 1 1 calc R . .
C24 C 0.70901(12) 0.59285(19) 0.83573(18) 0.0333(8) Uani 1 1 d . . .
H24C H 0.7311 0.5613 0.8365 0.040 Uiso 1 1 calc R . .
H24B H 0.6822 0.5889 0.7873 0.040 Uiso 1 1 calc R . .
H24A H 0.7054 0.5682 0.8715 0.040 Uiso 1 1 calc R . .
C25 C 0.62033(11) 0.9408(2) 0.74736(17) 0.0301(8) Uani 1 1 d . . .
H25A H 0.6236 0.9311 0.7074 0.036 Uiso 1 1 calc R . .
C26 C 0.64546(13) 1.0208(2) 0.7878(2) 0.0424(9) Uani 1 1 d . . .
H26A H 0.6749 1.0140 0.8041 0.051 Uiso 1 1 calc R . .
H26B H 0.6449 1.0296 0.8300 0.051 Uiso 1 1 calc R . .
H26C H 0.6328 1.0703 0.7555 0.051 Uiso 1 1 calc R . .
C27 C 0.57310(12) 0.9536(2) 0.71223(19) 0.0437(10) Uani 1 1 d . . .
H27A H 0.5690 0.9690 0.7495 0.052 Uiso 1 1 calc R . .
H27B H 0.5578 0.9006 0.6884 0.052 Uiso 1 1 calc R . .
H27C H 0.5622 0.9995 0.6762 0.052 Uiso 1 1 calc R . .
C28 C 0.59459(9) 0.65407(17) 0.49542(15) 0.0170(6) Uani 1 1 d . . .
C29 C 0.54501(9) 0.55848(19) 0.41631(16) 0.0238(7) Uani 1 1 d . . .
H29A H 0.5314 0.5056 0.3948 0.029 Uiso 1 1 calc R . .
C30 C 0.52891(10) 0.63582(19) 0.39042(16) 0.0237(7) Uani 1 1 d . . .
H30A H 0.5019 0.6483 0.3471 0.028 Uiso 1 1 calc R . .
C31 C 0.61177(9) 0.49466(18) 0.51684(16) 0.0206(7) Uani 1 1 d . . .
C32 C 0.60435(10) 0.44559(19) 0.55942(17) 0.0281(7) Uani 1 1 d . . .
C33 C 0.62716(11) 0.3691(2) 0.5872(2) 0.0356(8) Uani 1 1 d . . .
H33A H 0.6229 0.3337 0.6163 0.043 Uiso 1 1 calc R . .
C34 C 0.65561(11) 0.3442(2) 0.57297(19) 0.0358(8) Uani 1 1 d . . .
H34A H 0.6704 0.2917 0.5917 0.043 Uiso 1 1 calc R . .
C35 C 0.66254(10) 0.3955(2) 0.53164(18) 0.0299(7) Uani 1 1 d . . .
H35A H 0.6825 0.3780 0.5227 0.036 Uiso 1 1 calc R . .
C36 C 0.64102(10) 0.47204(19) 0.50263(16) 0.0248(7) Uani 1 1 d . . .
C37 C 0.57252(11) 0.4710(2) 0.5747(2) 0.0377(9) Uani 1 1 d . . .
H37A H 0.5639 0.5314 0.5585 0.045 Uiso 1 1 calc R . .
C38 C 0.53253(12) 0.4146(3) 0.5287(2) 0.0574(12) Uani 1 1 d . . .
H38A H 0.5407 0.3543 0.5387 0.069 Uiso 1 1 calc R . .
H38B H 0.5187 0.4262 0.4771 0.069 Uiso 1 1 calc R . .
H38C H 0.5128 0.4275 0.5411 0.069 Uiso 1 1 calc R . .
C39 C 0.59166(14) 0.4667(3) 0.6553(2) 0.0556(12) Uani 1 1 d . . .
H39C H 0.5713 0.4894 0.6636 0.067 Uiso 1 1 calc R . .
H39B H 0.6177 0.5007 0.6826 0.067 Uiso 1 1 calc R . .
H39A H 0.5982 0.4072 0.6717 0.067 Uiso 1 1 calc R . .
C40 C 0.64967(11) 0.5284(2) 0.45794(18) 0.0313(8) Uani 1 1 d . . .
H40A H 0.6421 0.5881 0.4617 0.038 Uiso 1 1 calc R . .
C41 C 0.62126(12) 0.5039(2) 0.37754(18) 0.0437(10) Uani 1 1 d . . .
H41A H 0.5914 0.5073 0.3597 0.052 Uiso 1 1 calc R . .
H41B H 0.6278 0.4455 0.3716 0.052 Uiso 1 1 calc R . .
H41C H 0.6263 0.5433 0.3499 0.052 Uiso 1 1 calc R . .
C42 C 0.69655(12) 0.5289(2) 0.4873(2) 0.0404(9) Uani 1 1 d . . .
H42C H 0.7012 0.5715 0.4609 0.048 Uiso 1 1 calc R . .
H42B H 0.7046 0.4723 0.4807 0.048 Uiso 1 1 calc R . .
H42A H 0.7139 0.5433 0.5390 0.048 Uiso 1 1 calc R . .
C43 C 0.55614(9) 0.78459(18) 0.41960(15) 0.0205(6) Uani 1 1 d . . .
C44 C 0.53275(10) 0.84009(19) 0.43124(16) 0.0247(7) Uani 1 1 d . . .
C45 C 0.53019(11) 0.9250(2) 0.40960(18) 0.0352(8) Uani 1 1 d . . .
H45A H 0.5146 0.9653 0.4167 0.042 Uiso 1 1 calc R . .
C46 C 0.54986(12) 0.9512(2) 0.3781(2) 0.0443(10) Uani 1 1 d . . .
H46A H 0.5482 1.0093 0.3648 0.053 Uiso 1 1 calc R . .
C47 C 0.57188(11) 0.8940(2) 0.36595(19) 0.0376(8) Uani 1 1 d . . .
H47A H 0.5850 0.9133 0.3439 0.045 Uiso 1 1 calc R . .
C48 C 0.57531(10) 0.8085(2) 0.38528(16) 0.0260(7) Uani 1 1 d . . .
C49 C 0.50846(10) 0.8113(2) 0.46129(17) 0.0268(7) Uani 1 1 d . . .
H49A H 0.5215 0.7571 0.4889 0.032 Uiso 1 1 calc R . .
C50 C 0.50911(12) 0.8762(2) 0.51206(19) 0.0381(9) Uani 1 1 d . . .
H50A H 0.4919 0.9259 0.4840 0.046 Uiso 1 1 calc R . .
H50B H 0.5384 0.8944 0.5486 0.046 Uiso 1 1 calc R . .
H50C H 0.4975 0.8500 0.5361 0.046 Uiso 1 1 calc R . .
C51 C 0.46222(11) 0.7928(2) 0.39851(19) 0.0366(8) Uani 1 1 d . . .
H51C H 0.4459 0.7806 0.4179 0.044 Uiso 1 1 calc R . .
H51B H 0.4611 0.7433 0.3711 0.044 Uiso 1 1 calc R . .
H51A H 0.4501 0.8426 0.3665 0.044 Uiso 1 1 calc R . .
C52 C 0.59522(10) 0.7442(2) 0.36359(16) 0.0259(7) Uani 1 1 d . . .
H52A H 0.5990 0.6897 0.3896 0.031 Uiso 1 1 calc R . .
C53 C 0.63884(12) 0.7710(2) 0.3843(2) 0.0414(9) Uani 1 1 d . . .
H53A H 0.6577 0.7828 0.4365 0.050 Uiso 1 1 calc R . .
H53B H 0.6360 0.8225 0.3573 0.050 Uiso 1 1 calc R . .
H53C H 0.6509 0.7248 0.3725 0.050 Uiso 1 1 calc R . .
C54 C 0.56480(13) 0.7266(3) 0.28288(19) 0.0610(12) Uani 1 1 d . . .
H54A H 0.5598 0.7794 0.2558 0.073 Uiso 1 1 calc R . .
H54B H 0.5379 0.7054 0.2718 0.073 Uiso 1 1 calc R . .
H54C H 0.5771 0.6836 0.2690 0.073 Uiso 1 1 calc R . .
N1 N 0.70654(7) 0.88343(14) 0.69736(12) 0.0185(5) Uani 1 1 d . . .
N2 N 0.69057(8) 0.84362(14) 0.76982(12) 0.0182(5) Uani 1 1 d . . .
N3 N 0.58510(8) 0.56904(15) 0.48026(12) 0.0195(5) Uani 1 1 d . . .
N4 N 0.55895(7) 0.69459(14) 0.43848(12) 0.0176(5) Uani 1 1 d . . .
Si1 Si 0.62209(3) 0.80688(5) 0.61133(4) 0.02043(19) Uani 1 1 d . . .
Si2 Si 0.64756(3) 0.71345(5) 0.56186(4) 0.01859(18) Uani 1 1 d . . .
Br1 Br 0.594997(11) 0.71339(2) 0.656498(18) 0.03094(10) Uani 1 1 d . . .
Br2 Br 0.686855(10) 0.60892(2) 0.653005(16) 0.02820(9) Uani 1 1 d . . .
C55 C 0.4662(6) 0.7883(10) 0.6369(7) 0.196(6) Uani 0.50 1 d PDU A -1
H55A H 0.4892 0.8304 0.6613 0.235 Uiso 0.50 1 calc PR A -1
H55B H 0.4520 0.7862 0.6610 0.235 Uiso 0.50 1 calc PR A -1
H55C H 0.4458 0.8048 0.5861 0.235 Uiso 0.50 1 calc PR A -1
C56 C 0.4846(7) 0.7000(10) 0.6408(6) 0.205(5) Uani 0.50 1 d PDU A -1
H56A H 0.5050 0.7054 0.6283 0.246 Uiso 0.50 1 calc PR A -1
H56B H 0.4615 0.6616 0.6048 0.246 Uiso 0.50 1 calc PR A -1
C57 C 0.5072(6) 0.6606(7) 0.7168(6) 0.200(5) Uani 0.50 1 d PDU A -1
H57A H 0.5354 0.6393 0.7329 0.240 Uiso 0.50 1 calc PR A -1
H57B H 0.4905 0.6114 0.7147 0.240 Uiso 0.50 1 calc PR A -1
C58 C 0.5126(7) 0.7263(7) 0.7721(6) 0.192(5) Uani 0.50 1 d PDU A -1
H58A H 0.5305 0.7742 0.7761 0.230 Uiso 0.50 1 calc PR A -1
H58B H 0.4845 0.7498 0.7549 0.230 Uiso 0.50 1 calc PR A -1
C59 C 0.5332(6) 0.6850(6) 0.8471(6) 0.174(5) Uani 0.50 1 d PDU A -1
H59A H 0.5141 0.6404 0.8438 0.209 Uiso 0.50 1 calc PR A -1
H59B H 0.5601 0.6571 0.8622 0.209 Uiso 0.50 1 calc PR A -1
C60 C 0.5423(5) 0.7514(8) 0.9043(6) 0.140(5) Uani 0.50 1 d PDU A -1
H60A H 0.5156 0.7782 0.8899 0.168 Uiso 0.50 1 calc PR A -1
H60B H 0.5615 0.7951 0.9082 0.168 Uiso 0.50 1 calc PR A -1
H60C H 0.5554 0.7231 0.9513 0.168 Uiso 0.50 1 calc PR A -1


_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 N2 1.372(3) . ?
C1 N1 1.374(4) . ?
C1 Si1 1.940(3) . ?
C2 C3 1.338(4) . ?
C2 N1 1.391(4) . ?
C2 H2A 0.9500 . ?
C3 N2 1.389(4) . ?
C3 H3A 0.9500 . ?
C4 C9 1.397(4) . ?
C4 C5 1.407(4) . ?
C4 N1 1.452(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.520(4) . ?
C6 C7 1.381(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.405(4) . ?
C8 H8A 0.9500 . ?
C9 C13 1.522(5) . ?
C10 C12 1.518(5) . ?
C10 C11 1.534(5) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C13 C14 1.529(5) . ?
C13 C15 1.533(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.393(4) . ?
C16 C21 1.403(4) . ?
C16 N2 1.450(4) . ?
C17 C18 1.398(4) . ?
C17 C22 1.513(4) . ?
C18 C19 1.380(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20A 0.9500 . ?
C21 C25 1.523(4) . ?
C22 C24 1.533(4) . ?
C22 C23 1.536(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24A 0.9800 . ?
C25 C26 1.523(5) . ?
C25 C27 1.527(5) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.371(4) . ?
C28 N4 1.378(4) . ?
C28 Si2 1.936(3) . ?
C29 C30 1.332(4) . ?
C29 N3 1.386(4) . ?
C29 H29A 0.9500 . ?
C30 N4 1.383(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.392(4) . ?
C31 C36 1.397(4) . ?
C31 N3 1.454(4) . ?
C32 C33 1.402(4) . ?
C32 C37 1.520(4) . ?
C33 C34 1.377(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35A 0.9500 . ?
C36 C40 1.524(4) . ?
C37 C39 1.525(5) . ?
C37 C38 1.545(5) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
C40 C42 1.531(5) . ?
C40 C41 1.532(5) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42A 0.9800 . ?
C43 C44 1.390(4) . ?
C43 C48 1.408(4) . ?
C43 N4 1.459(4) . ?
C44 C45 1.402(4) . ?
C44 C49 1.521(4) . ?
C45 C46 1.379(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.374(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.392(4) . ?
C47 H47A 0.9500 . ?
C48 C52 1.517(4) . ?
C49 C50 1.527(4) . ?
C49 C51 1.533(5) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C52 C54 1.518(5) . ?
C52 C53 1.528(5) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Si1 Br1 2.3602(8) . ?
Si1 Si2 2.3849(11) . ?
Si2 Br2 2.3677(9) . ?
C55 C56 1.536(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.537(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.542(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.540(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.537(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 104.0(2) . . ?
N2 C1 Si1 131.7(2) . . ?
N1 C1 Si1 122.6(2) . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2A 126.7 . . ?
N1 C2 H2A 126.7 . . ?
C2 C3 N2 107.9(3) . . ?
C2 C3 H3A 126.0 . . ?
N2 C3 H3A 126.0 . . ?
C9 C4 C5 123.8(3) . . ?
C9 C4 N1 119.0(3) . . ?
C5 C4 N1 117.2(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C10 120.9(3) . . ?
C4 C5 C10 122.1(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C4 C9 C8 116.4(3) . . ?
C4 C9 C13 123.0(3) . . ?
C8 C9 C13 120.5(3) . . ?
C12 C10 C5 113.5(3) . . ?
C12 C10 C11 110.8(3) . . ?
C5 C10 C11 110.0(3) . . ?
C12 C10 H10A 107.4 . . ?
C5 C10 H10A 107.4 . . ?
C11 C10 H10A 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
C9 C13 C14 109.9(3) . . ?
C9 C13 C15 113.3(3) . . ?
C14 C13 C15 109.6(3) . . ?
C9 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
C15 C13 H13A 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C17 C16 C21 123.2(3) . . ?
C17 C16 N2 118.1(3) . . ?
C21 C16 N2 118.5(3) . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C22 123.4(3) . . ?
C18 C17 C22 119.7(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C20 C21 C16 117.0(3) . . ?
C20 C21 C25 121.4(3) . . ?
C16 C21 C25 121.6(3) . . ?
C17 C22 C24 111.7(3) . . ?
C17 C22 C23 110.0(2) . . ?
C24 C22 C23 110.9(3) . . ?
C17 C22 H22A 108.1 . . ?
C24 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C21 C25 C26 110.9(3) . . ?
C21 C25 C27 112.8(3) . . ?
C26 C25 C27 110.9(3) . . ?
C21 C25 H25A 107.3 . . ?
C26 C25 H25A 107.3 . . ?
C27 C25 H25A 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 103.7(2) . . ?
N3 C28 Si2 132.0(2) . . ?
N4 C28 Si2 122.5(2) . . ?
C30 C29 N3 107.7(3) . . ?
C30 C29 H29A 126.1 . . ?
N3 C29 H29A 126.1 . . ?
C29 C30 N4 107.1(3) . . ?
C29 C30 H30A 126.4 . . ?
N4 C30 H30A 126.4 . . ?
C32 C31 C36 123.2(3) . . ?
C32 C31 N3 118.2(3) . . ?
C36 C31 N3 118.4(3) . . ?
C31 C32 C33 116.8(3) . . ?
C31 C32 C37 122.8(3) . . ?
C33 C32 C37 120.4(3) . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C35 C36 C31 117.1(3) . . ?
C35 C36 C40 120.7(3) . . ?
C31 C36 C40 122.3(3) . . ?
C32 C37 C39 111.9(3) . . ?
C32 C37 C38 109.1(3) . . ?
C39 C37 C38 112.3(3) . . ?
C32 C37 H37A 107.8 . . ?
C39 C37 H37A 107.8 . . ?
C38 C37 H37A 107.8 . . ?
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 H39C 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C37 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C36 C40 C42 112.5(3) . . ?
C36 C40 C41 111.4(3) . . ?
C42 C40 C41 111.4(3) . . ?
C36 C40 H40A 107.0 . . ?
C42 C40 H40A 107.0 . . ?
C41 C40 H40A 107.0 . . ?
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 . . ?
C40 C42 H42C 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
C40 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C44 C43 C48 123.8(3) . . ?
C44 C43 N4 119.5(2) . . ?
C48 C43 N4 116.5(3) . . ?
C43 C44 C45 116.5(3) . . ?
C43 C44 C49 123.1(3) . . ?
C45 C44 C49 120.2(3) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C47 C48 C43 116.5(3) . . ?
C47 C48 C52 120.6(3) . . ?
C43 C48 C52 122.7(3) . . ?
C44 C49 C50 113.6(3) . . ?
C44 C49 C51 109.6(3) . . ?
C50 C49 C51 108.8(3) . . ?
C44 C49 H49A 108.2 . . ?
C50 C49 H49A 108.2 . . ?
C51 C49 H49A 108.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C49 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C48 C52 C54 109.2(3) . . ?
C48 C52 C53 113.8(3) . . ?
C54 C52 C53 111.3(3) . . ?
C48 C52 H52A 107.5 . . ?
C54 C52 H52A 107.5 . . ?
C53 C52 H52A 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 N1 C2 111.0(2) . . ?
C1 N1 C4 125.2(2) . . ?
C2 N1 C4 122.4(2) . . ?
C1 N2 C3 110.4(2) . . ?
C1 N2 C16 129.6(2) . . ?
C3 N2 C16 119.8(2) . . ?
C28 N3 C29 110.6(2) . . ?
C28 N3 C31 129.6(2) . . ?
C29 N3 C31 119.5(2) . . ?
C28 N4 C30 110.9(2) . . ?
C28 N4 C43 125.6(2) . . ?
C30 N4 C43 121.8(2) . . ?
C1 Si1 Br1 102.22(9) . . ?
C1 Si1 Si2 97.87(9) . . ?
Br1 Si1 Si2 103.78(4) . . ?
C28 Si2 Br2 101.42(9) . . ?
C28 Si2 Si1 96.74(9) . . ?
Br2 Si2 Si1 104.17(4) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 C56 C57 111.5(2) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 111.3(2) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 110.8(2) . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C58 111.4(2) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
N1 C2 C3 N2 -0.3(3) . . . . ?
C9 C4 C5 C6 4.1(5) . . . . ?
N1 C4 C5 C6 -178.8(3) . . . . ?
C9 C4 C5 C10 -171.2(3) . . . . ?
N1 C4 C5 C10 5.9(4) . . . . ?
C4 C5 C6 C7 -2.7(5) . . . . ?
C10 C5 C6 C7 172.7(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
C5 C4 C9 C8 -2.7(4) . . . . ?
N1 C4 C9 C8 -179.7(3) . . . . ?
C5 C4 C9 C13 173.8(3) . . . . ?
N1 C4 C9 C13 -3.3(4) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C7 C8 C9 C13 -176.8(3) . . . . ?
C6 C5 C10 C12 42.7(4) . . . . ?
C4 C5 C10 C12 -142.2(3) . . . . ?
C6 C5 C10 C11 -82.1(4) . . . . ?
C4 C5 C10 C11 93.1(4) . . . . ?
C4 C9 C13 C14 -92.4(3) . . . . ?
C8 C9 C13 C14 83.8(3) . . . . ?
C4 C9 C13 C15 144.5(3) . . . . ?
C8 C9 C13 C15 -39.2(4) . . . . ?
C21 C16 C17 C18 -1.3(5) . . . . ?
N2 C16 C17 C18 172.9(3) . . . . ?
C21 C16 C17 C22 -179.8(3) . . . . ?
N2 C16 C17 C22 -5.5(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C22 C17 C18 C19 179.1(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C16 -0.2(5) . . . . ?
C19 C20 C21 C25 179.0(3) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
N2 C16 C21 C20 -173.1(3) . . . . ?
C17 C16 C21 C25 -178.1(3) . . . . ?
N2 C16 C21 C25 7.7(4) . . . . ?
C16 C17 C22 C24 -125.4(3) . . . . ?
C18 C17 C22 C24 56.2(4) . . . . ?
C16 C17 C22 C23 111.1(3) . . . . ?
C18 C17 C22 C23 -67.4(4) . . . . ?
C20 C21 C25 C26 91.9(4) . . . . ?
C16 C21 C25 C26 -88.9(3) . . . . ?
C20 C21 C25 C27 -33.3(4) . . . . ?
C16 C21 C25 C27 145.9(3) . . . . ?
N3 C29 C30 N4 -0.2(3) . . . . ?
C36 C31 C32 C33 -1.5(5) . . . . ?
N3 C31 C32 C33 172.9(3) . . . . ?
C36 C31 C32 C37 179.9(3) . . . . ?
N3 C31 C32 C37 -5.8(5) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C37 C32 C33 C34 178.8(3) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C31 -0.4(5) . . . . ?
C34 C35 C36 C40 179.1(3) . . . . ?
C32 C31 C36 C35 1.6(5) . . . . ?
N3 C31 C36 C35 -172.8(3) . . . . ?
C32 C31 C36 C40 -177.9(3) . . . . ?
N3 C31 C36 C40 7.7(4) . . . . ?
C31 C32 C37 C39 -130.3(3) . . . . ?
C33 C32 C37 C39 51.1(4) . . . . ?
C31 C32 C37 C38 104.8(4) . . . . ?
C33 C32 C37 C38 -73.7(4) . . . . ?
C35 C36 C40 C42 -37.5(4) . . . . ?
C31 C36 C40 C42 142.0(3) . . . . ?
C35 C36 C40 C41 88.5(4) . . . . ?
C31 C36 C40 C41 -92.0(3) . . . . ?
C48 C43 C44 C45 -2.7(5) . . . . ?
N4 C43 C44 C45 -177.9(3) . . . . ?
C48 C43 C44 C49 173.5(3) . . . . ?
N4 C43 C44 C49 -1.7(4) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C49 C44 C45 C46 -176.0(3) . . . . ?
C44 C45 C46 C47 1.2(6) . . . . ?
C45 C46 C47 C48 -0.5(6) . . . . ?
C46 C47 C48 C43 -1.8(5) . . . . ?
C46 C47 C48 C52 172.8(3) . . . . ?
C44 C43 C48 C47 3.4(5) . . . . ?
N4 C43 C48 C47 178.8(3) . . . . ?
C44 C43 C48 C52 -171.0(3) . . . . ?
N4 C43 C48 C52 4.3(4) . . . . ?
C43 C44 C49 C50 143.6(3) . . . . ?
C45 C44 C49 C50 -40.4(4) . . . . ?
C43 C44 C49 C51 -94.5(3) . . . . ?
C45 C44 C49 C51 81.5(4) . . . . ?
C47 C48 C52 C54 -73.1(4) . . . . ?
C43 C48 C52 C54 101.1(4) . . . . ?
C47 C48 C52 C53 51.8(4) . . . . ?
C43 C48 C52 C53 -134.0(3) . . . . ?
N2 C1 N1 C2 0.1(3) . . . . ?
Si1 C1 N1 C2 166.8(2) . . . . ?
N2 C1 N1 C4 -167.2(2) . . . . ?
Si1 C1 N1 C4 -0.5(4) . . . . ?
C3 C2 N1 C1 0.1(3) . . . . ?
C3 C2 N1 C4 167.8(3) . . . . ?
C9 C4 N1 C1 -107.2(3) . . . . ?
C5 C4 N1 C1 75.5(4) . . . . ?
C9 C4 N1 C2 86.8(3) . . . . ?
C5 C4 N1 C2 -90.4(3) . . . . ?
N1 C1 N2 C3 -0.3(3) . . . . ?
Si1 C1 N2 C3 -165.3(2) . . . . ?
N1 C1 N2 C16 175.6(3) . . . . ?
Si1 C1 N2 C16 10.6(4) . . . . ?
C2 C3 N2 C1 0.4(3) . . . . ?
C2 C3 N2 C16 -176.0(2) . . . . ?
C17 C16 N2 C1 105.7(3) . . . . ?
C21 C16 N2 C1 -79.8(4) . . . . ?
C17 C16 N2 C3 -78.7(3) . . . . ?
C21 C16 N2 C3 95.8(3) . . . . ?
N4 C28 N3 C29 -0.1(3) . . . . ?
Si2 C28 N3 C29 -164.8(2) . . . . ?
N4 C28 N3 C31 173.6(2) . . . . ?
Si2 C28 N3 C31 8.9(4) . . . . ?
C30 C29 N3 C28 0.2(3) . . . . ?
C30 C29 N3 C31 -174.2(2) . . . . ?
C32 C31 N3 C28 106.7(3) . . . . ?
C36 C31 N3 C28 -78.6(4) . . . . ?
C32 C31 N3 C29 -80.1(3) . . . . ?
C36 C31 N3 C29 94.6(3) . . . . ?
N3 C28 N4 C30 0.0(3) . . . . ?
Si2 C28 N4 C30 166.49(19) . . . . ?
N3 C28 N4 C43 -165.3(2) . . . . ?
Si2 C28 N4 C43 1.2(4) . . . . ?
C29 C30 N4 C28 0.2(3) . . . . ?
C29 C30 N4 C43 166.1(2) . . . . ?
C44 C43 N4 C28 -109.1(3) . . . . ?
C48 C43 N4 C28 75.3(3) . . . . ?
C44 C43 N4 C30 87.1(3) . . . . ?
C48 C43 N4 C30 -88.4(3) . . . . ?
N2 C1 Si1 Br1 -27.4(3) . . . . ?
N1 C1 Si1 Br1 170.1(2) . . . . ?
N2 C1 Si1 Si2 -133.4(2) . . . . ?
N1 C1 Si1 Si2 64.0(2) . . . . ?
N3 C28 Si2 Br2 -27.9(3) . . . . ?
N4 C28 Si2 Br2 169.84(19) . . . . ?
N3 C28 Si2 Si1 -133.9(3) . . . . ?
N4 C28 Si2 Si1 63.8(2) . . . . ?
C1 Si1 Si2 C28 161.52(12) . . . . ?
Br1 Si1 Si2 C28 56.81(9) . . . . ?
C1 Si1 Si2 Br2 57.90(9) . . . . ?
Br1 Si1 Si2 Br2 -46.81(4) . . . . ?
C55 C56 C57 C58 -11(3) . . . . ?
C56 C57 C58 C59 177.2(17) . . . . ?
C57 C58 C59 C60 175.2(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_Greg1629n
_database_code_depnum_ccdc_archive 'CCDC 1414788'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 I2 N4 Si2, 0.5(C6 H14)'
_chemical_formula_sum            'C57 H79 I2 N4 Si2'
_chemical_formula_weight         1130.22

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   38.872(2)
_cell_length_b                   15.6801(9)
_cell_length_c                   22.7851(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.507(2)
_cell_angle_gamma                90.00
_cell_volume                     11305.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9713
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      29.73

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4664
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.5346
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_process_details   'SADABS 2009/2 (Bruker AXS, 2009)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 X8-KappaApexII'
_diffrn_measurement_method       'fine slicing φ and ω scans'
_diffrn_detector_area_resol_mean 8.33333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            131812
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.00
_reflns_number_total             13632
_reflns_number_gt                11128
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 2011/1 (Bruker AXS, 2011)'
_computing_cell_refinement       'Bruker SAINT 2011/1 (Bruker AXS, 2011)'
_computing_data_reduction        'Bruker SAINT 2011/1 (Bruker AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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)+(0.0271P)²+27.4580P] 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         13632
_refine_ls_number_parameters     629
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.009
_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 0.17448(7) 0.66237(14) 0.19682(12) 0.0164(4) Uani 1 1 d . . .
C2 C 0.23694(7) 0.59042(15) 0.26259(12) 0.0215(5) Uani 1 1 d . . .
H2A H 0.2612 0.5592 0.2747 0.026 Uiso 1 1 calc R . .
C3 C 0.22764(8) 0.61532(15) 0.30793(13) 0.0221(5) Uani 1 1 d . . .
H3A H 0.2442 0.6052 0.3584 0.027 Uiso 1 1 calc R . .
C4 C 0.19993(7) 0.58982(14) 0.12972(12) 0.0187(4) Uani 1 1 d . . .
C5 C 0.22357(7) 0.62916(15) 0.10881(13) 0.0212(5) Uani 1 1 d . . .
C6 C 0.21822(8) 0.59769(17) 0.04650(14) 0.0281(6) Uani 1 1 d . . .
H6A H 0.2336 0.6227 0.0303 0.034 Uiso 1 1 calc R . .
C7 C 0.19086(9) 0.53072(18) 0.00801(14) 0.0326(6) Uani 1 1 d . . .
H7A H 0.1871 0.5114 -0.0348 0.039 Uiso 1 1 calc R . .
C8 C 0.16890(8) 0.49175(17) 0.03140(13) 0.0286(6) Uani 1 1 d . . .
H8A H 0.1504 0.4458 0.0044 0.034 Uiso 1 1 calc R . .
C9 C 0.17351(7) 0.51890(15) 0.09401(13) 0.0222(5) Uani 1 1 d . . .
C10 C 0.25552(8) 0.69918(16) 0.15257(14) 0.0254(5) Uani 1 1 d . . .
H10A H 0.2478 0.7267 0.1831 0.031 Uiso 1 1 calc R . .
C11 C 0.29994(8) 0.66070(19) 0.20314(15) 0.0334(6) Uani 1 1 d . . .
H11A H 0.3079 0.6319 0.1745 0.040 Uiso 1 1 calc R . .
H11B H 0.3000 0.6194 0.2355 0.040 Uiso 1 1 calc R . .
H11C H 0.3203 0.7062 0.2317 0.040 Uiso 1 1 calc R . .
C12 C 0.25618(9) 0.76865(18) 0.10593(16) 0.0341(6) Uani 1 1 d . . .
H12A H 0.2275 0.7905 0.0715 0.041 Uiso 1 1 calc R . .
H12B H 0.2668 0.7446 0.0796 0.041 Uiso 1 1 calc R . .
H12C H 0.2747 0.8153 0.1368 0.041 Uiso 1 1 calc R . .
C13 C 0.15395(8) 0.46831(15) 0.12459(14) 0.0256(5) Uani 1 1 d . . .
H13A H 0.1543 0.5057 0.1605 0.031 Uiso 1 1 calc R . .
C14 C 0.18098(9) 0.39011(17) 0.16524(16) 0.0351(6) Uani 1 1 d . . .
H14A H 0.2094 0.4085 0.2051 0.042 Uiso 1 1 calc R . .
H14B H 0.1829 0.3538 0.1323 0.042 Uiso 1 1 calc R . .
H14C H 0.1680 0.3579 0.1845 0.042 Uiso 1 1 calc R . .
C15 C 0.10810(10) 0.4429(2) 0.06802(19) 0.0496(9) Uani 1 1 d . . .
H15A H 0.1069 0.4025 0.0340 0.060 Uiso 1 1 calc R . .
H15B H 0.0915 0.4937 0.0419 0.060 Uiso 1 1 calc R . .
H15C H 0.0965 0.4160 0.0918 0.060 Uiso 1 1 calc R . .
C16 C 0.17009(7) 0.68694(15) 0.30342(12) 0.0190(5) Uani 1 1 d . . .
C17 C 0.13849(8) 0.63589(16) 0.29742(12) 0.0236(5) Uani 1 1 d . . .
C18 C 0.12391(9) 0.65923(18) 0.33839(14) 0.0299(6) Uani 1 1 d . . .
H18A H 0.1025 0.6261 0.3355 0.036 Uiso 1 1 calc R . .
C19 C 0.13995(9) 0.72969(19) 0.38309(14) 0.0315(6) Uani 1 1 d . . .
H19A H 0.1299 0.7441 0.4111 0.038 Uiso 1 1 calc R . .
C20 C 0.17062(8) 0.77908(17) 0.38705(13) 0.0259(5) Uani 1 1 d . . .
H20A H 0.1811 0.8278 0.4174 0.031 Uiso 1 1 calc R . .
C21 C 0.18655(7) 0.75899(15) 0.34742(12) 0.0203(5) Uani 1 1 d . . .
C22 C 0.12056(8) 0.55843(16) 0.24777(13) 0.0278(6) Uani 1 1 d . . .
H22A H 0.1235 0.5691 0.2076 0.033 Uiso 1 1 calc R . .
C23 C 0.14612(10) 0.47827(17) 0.28764(16) 0.0366(7) Uani 1 1 d . . .
H23A H 0.1452 0.4680 0.3291 0.044 Uiso 1 1 calc R . .
H23B H 0.1755 0.4863 0.3044 0.044 Uiso 1 1 calc R . .
H23C H 0.1340 0.4292 0.2549 0.044 Uiso 1 1 calc R . .
C24 C 0.07340(9) 0.54449(19) 0.21377(16) 0.0378(7) Uani 1 1 d . . .
H24A H 0.0580 0.5979 0.1920 0.045 Uiso 1 1 calc R . .
H24B H 0.0698 0.5265 0.2511 0.045 Uiso 1 1 calc R . .
H24C H 0.0623 0.5003 0.1766 0.045 Uiso 1 1 calc R . .
C25 C 0.22106(8) 0.81432(15) 0.35485(13) 0.0218(5) Uani 1 1 d . . .
H25A H 0.2258 0.7951 0.3182 0.026 Uiso 1 1 calc R . .
C26 C 0.26245(8) 0.80258(16) 0.42994(13) 0.0267(5) Uani 1 1 d . . .
H26A H 0.2702 0.7421 0.4380 0.032 Uiso 1 1 calc R . .
H26B H 0.2587 0.8227 0.4666 0.032 Uiso 1 1 calc R . .
H26C H 0.2849 0.8355 0.4332 0.032 Uiso 1 1 calc R . .
C27 C 0.20835(9) 0.90878(15) 0.34100(14) 0.0263(5) Uani 1 1 d . . .
H27C H 0.2300 0.9416 0.3416 0.032 Uiso 1 1 calc R . .
H27B H 0.2058 0.9301 0.3787 0.032 Uiso 1 1 calc R . .
H27A H 0.1812 0.9149 0.2939 0.032 Uiso 1 1 calc R . .
C28 C 0.09291(7) 0.84642(14) -0.00648(11) 0.0151(4) Uani 1 1 d . . .
C29 C 0.04406(7) 0.94223(15) -0.08581(12) 0.0208(5) Uani 1 1 d . . .
H29A H 0.0308 0.9951 -0.1076 0.025 Uiso 1 1 calc R . .
C30 C 0.02771(7) 0.86485(15) -0.11095(12) 0.0199(5) Uani 1 1 d . . .
H30A H 0.0008 0.8525 -0.1539 0.024 Uiso 1 1 calc R . .
C31 C 0.11071(7) 1.00562(14) 0.01381(12) 0.0182(4) Uani 1 1 d . . .
C32 C 0.14088(7) 1.02605(15) 0.00065(12) 0.0208(5) Uani 1 1 d . . .
C33 C 0.16304(8) 1.10167(16) 0.02971(14) 0.0256(5) Uani 1 1 d . . .
H33A H 0.1834 1.1176 0.0214 0.031 Uiso 1 1 calc R . .
C34 C 0.15606(8) 1.15437(16) 0.07055(15) 0.0293(6) Uani 1 1 d . . .
H34A H 0.1716 1.2058 0.0900 0.035 Uiso 1 1 calc R . .
C35 C 0.12646(8) 1.13222(16) 0.08309(15) 0.0286(6) Uani 1 1 d . . .
H35A H 0.1219 1.1688 0.1112 0.034 Uiso 1 1 calc R . .
C36 C 0.10308(7) 1.05685(15) 0.05510(13) 0.0216(5) Uani 1 1 d . . .
C37 C 0.14970(8) 0.96808(16) -0.04296(14) 0.0259(5) Uani 1 1 d . . .
H37A H 0.1417 0.9088 -0.0390 0.031 Uiso 1 1 calc R . .
C38 C 0.19626(9) 0.96635(18) -0.01374(16) 0.0330(6) Uani 1 1 d . . .
H38A H 0.2133 0.9519 0.0377 0.040 Uiso 1 1 calc R . .
H38B H 0.2047 1.0226 -0.0202 0.040 Uiso 1 1 calc R . .
H38C H 0.2008 0.9234 -0.0399 0.040 Uiso 1 1 calc R . .
C39 C 0.12183(9) 0.9924(2) -0.12329(14) 0.0371(7) Uani 1 1 d . . .
H39A H 0.1280 1.0512 -0.1290 0.045 Uiso 1 1 calc R . .
H39B H 0.0920 0.9876 -0.1418 0.045 Uiso 1 1 calc R . .
H39C H 0.1278 0.9538 -0.1502 0.045 Uiso 1 1 calc R . .
C40 C 0.07024(8) 1.03509(16) 0.06889(14) 0.0258(5) Uani 1 1 d . . .
H40A H 0.0623 0.9738 0.0558 0.031 Uiso 1 1 calc R . .
C41 C 0.08760(9) 1.04597(18) 0.14833(15) 0.0338(6) Uani 1 1 d . . .
H41A H 0.0932 1.1065 0.1613 0.041 Uiso 1 1 calc R . .
H41B H 0.1139 1.0135 0.1784 0.041 Uiso 1 1 calc R . .
H41C H 0.0668 1.0248 0.1561 0.041 Uiso 1 1 calc R . .
C42 C 0.03031(8) 1.08910(17) 0.02015(16) 0.0330(6) Uani 1 1 d . . .
H42A H 0.0169 1.0730 -0.0303 0.040 Uiso 1 1 calc R . .
H42B H 0.0380 1.1496 0.0266 0.040 Uiso 1 1 calc R . .
H42C H 0.0106 1.0791 0.0330 0.040 Uiso 1 1 calc R . .
C43 C 0.05496(7) 0.71622(14) -0.08089(12) 0.0178(4) Uani 1 1 d . . .
C44 C 0.03137(7) 0.66003(15) -0.06943(12) 0.0208(5) Uani 1 1 d . . .
C45 C 0.02928(8) 0.57515(16) -0.09019(14) 0.0285(5) Uani 1 1 d . . .
H45A H 0.0135 0.5351 -0.0834 0.034 Uiso 1 1 calc R . .
C46 C 0.04967(9) 0.54836(17) -0.12031(16) 0.0349(6) Uani 1 1 d . . .
H46A H 0.0484 0.4901 -0.1328 0.042 Uiso 1 1 calc R . .
C47 C 0.07184(9) 0.60581(17) -0.13246(15) 0.0311(6) Uani 1 1 d . . .
H47A H 0.0855 0.5865 -0.1537 0.037 Uiso 1 1 calc R . .
C48 C 0.07461(7) 0.69174(16) -0.11415(12) 0.0219(5) Uani 1 1 d . . .
C49 C 0.00651(7) 0.68920(15) -0.04058(12) 0.0206(5) Uani 1 1 d . . .
H49A H 0.0193 0.7434 -0.0130 0.025 Uiso 1 1 calc R . .
C50 C 0.00654(8) 0.62389(17) 0.00950(14) 0.0293(6) Uani 1 1 d . . .
H50A H 0.0356 0.6057 0.0463 0.035 Uiso 1 1 calc R . .
H50B H -0.0104 0.5743 -0.0187 0.035 Uiso 1 1 calc R . .
H50C H -0.0055 0.6499 0.0329 0.035 Uiso 1 1 calc R . .
C51 C -0.03952(8) 0.70745(16) -0.10419(13) 0.0248(5) Uani 1 1 d . . .
H51A H -0.0514 0.6571 -0.1354 0.030 Uiso 1 1 calc R . .
H51B H -0.0402 0.7560 -0.1320 0.030 Uiso 1 1 calc R . .
H51C H -0.0562 0.7209 -0.0857 0.030 Uiso 1 1 calc R . .
C52 C 0.09483(8) 0.75534(16) -0.13570(12) 0.0238(5) Uani 1 1 d . . .
H52A H 0.0983 0.8102 -0.1104 0.029 Uiso 1 1 calc R . .
C53 C 0.13825(9) 0.72880(19) -0.11504(16) 0.0348(6) Uani 1 1 d . . .
H53A H 0.1356 0.6770 -0.1415 0.042 Uiso 1 1 calc R . .
H53B H 0.1569 0.7176 -0.0631 0.042 Uiso 1 1 calc R . .
H53C H 0.1502 0.7747 -0.1272 0.042 Uiso 1 1 calc R . .
C54 C 0.06457(10) 0.7720(3) -0.21694(15) 0.0492(9) Uani 1 1 d . . .
H54A H 0.0376 0.7932 -0.2285 0.059 Uiso 1 1 calc R . .
H54B H 0.0599 0.7188 -0.2432 0.059 Uiso 1 1 calc R . .
H54C H 0.0769 0.8146 -0.2310 0.059 Uiso 1 1 calc R . .
N1 N 0.20440(6) 0.61892(12) 0.19441(10) 0.0175(4) Uani 1 1 d . . .
N2 N 0.18934(6) 0.65881(12) 0.26794(10) 0.0170(4) Uani 1 1 d . . .
N3 N 0.08408(6) 0.93128(12) -0.02183(10) 0.0165(4) Uani 1 1 d . . .
N4 N 0.05749(6) 0.80583(12) -0.06254(9) 0.0156(4) Uani 1 1 d . . .
Si1 Si 0.119676(19) 0.69227(4) 0.10998(3) 0.01628(12) Uani 1 1 d . . .
Si2 Si 0.144990(19) 0.78453(4) 0.05927(3) 0.01581(12) Uani 1 1 d . . .
I1 I 0.088291(5) 0.796222(10) 0.156601(8) 0.02260(4) Uani 1 1 d . . .
I2 I 0.190310(5) 0.895209(9) 0.160554(8) 0.02160(4) Uani 1 1 d . . .
C55 C 0.0409(8) 0.7515(12) 0.3874(8) 0.194(6) Uani 0.50 1 d PDU A -1
H55A H 0.0233 0.7756 0.4012 0.232 Uiso 0.50 1 calc PR A -1
H55B H 0.0678 0.7824 0.4122 0.232 Uiso 0.50 1 calc PR A -1
H55C H 0.0464 0.6911 0.4011 0.232 Uiso 0.50 1 calc PR A -1
C56 C 0.0177(5) 0.7597(11) 0.3051(7) 0.208(4) Uani 0.50 1 d PDU A -1
H56A H 0.0384 0.7561 0.2932 0.250 Uiso 0.50 1 calc PR A -1
H56B H -0.0026 0.7120 0.2806 0.250 Uiso 0.50 1 calc PR A -1
C57 C -0.0062(5) 0.8452(8) 0.2777(5) 0.211(4) Uani 0.50 1 d PDU A -1
H57A H -0.0158 0.8620 0.3078 0.253 Uiso 0.50 1 calc PR A -1
H57B H 0.0132 0.8900 0.2822 0.253 Uiso 0.50 1 calc PR A -1
C58 C -0.0446(3) 0.8381(9) 0.1984(7) 0.204(4) Uani 0.50 1 d PDU A -1
H58A H -0.0633 0.7915 0.1936 0.245 Uiso 0.50 1 calc PR A -1
H58B H -0.0609 0.8919 0.1835 0.245 Uiso 0.50 1 calc PR A -1
C59 C -0.0307(6) 0.8202(8) 0.1487(6) 0.183(4) Uani 0.50 1 d PDU A -1
H59A H -0.0008 0.8372 0.1734 0.220 Uiso 0.50 1 calc PR A -1
H59B H -0.0480 0.8548 0.1044 0.220 Uiso 0.50 1 calc PR A -1
C60 C -0.0356(7) 0.7252(9) 0.1283(9) 0.158(5) Uani 0.50 1 d PDU A -1
H60A H -0.0637 0.7055 0.1123 0.190 Uiso 0.50 1 calc PR A -1
H60B H -0.0140 0.6920 0.1703 0.190 Uiso 0.50 1 calc PR A -1
H60C H -0.0322 0.7177 0.0892 0.190 Uiso 0.50 1 calc PR A -1


_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 N2 1.370(3) . ?
C1 N1 1.376(3) . ?
C1 Si1 1.943(2) . ?
C2 C3 1.336(3) . ?
C2 N1 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 N2 1.391(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C9 1.408(3) . ?
C4 N1 1.454(3) . ?
C5 C6 1.400(3) . ?
C5 C10 1.518(3) . ?
C6 C7 1.385(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(3) . ?
C8 H8A 0.9500 . ?
C9 C13 1.519(3) . ?
C10 C12 1.532(3) . ?
C10 C11 1.537(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.526(4) . ?
C13 C14 1.528(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(3) . ?
C16 C17 1.405(3) . ?
C16 N2 1.453(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.525(3) . ?
C18 C19 1.382(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20A 0.9500 . ?
C21 C25 1.522(3) . ?
C22 C23 1.531(4) . ?
C22 C24 1.536(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.534(3) . ?
C25 C27 1.535(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27A 0.9800 . ?
C28 N3 1.368(3) . ?
C28 N4 1.375(3) . ?
C28 Si2 1.939(2) . ?
C29 C30 1.335(3) . ?
C29 N3 1.393(3) . ?
C29 H29A 0.9500 . ?
C30 N4 1.389(3) . ?
C30 H30A 0.9500 . ?
C31 C36 1.394(3) . ?
C31 C32 1.406(3) . ?
C31 N3 1.454(3) . ?
C32 C33 1.387(3) . ?
C32 C37 1.525(3) . ?
C33 C34 1.384(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(3) . ?
C35 H35A 0.9500 . ?
C36 C40 1.520(3) . ?
C37 C38 1.523(4) . ?
C37 C39 1.538(4) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(4) . ?
C40 C42 1.535(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.401(3) . ?
C43 C48 1.406(3) . ?
C43 N4 1.453(3) . ?
C44 C45 1.399(3) . ?
C44 C49 1.521(3) . ?
C45 C46 1.381(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.381(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.396(3) . ?
C47 H47A 0.9500 . ?
C48 C52 1.517(3) . ?
C49 C50 1.532(3) . ?
C49 C51 1.540(3) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.523(4) . ?
C52 C54 1.533(4) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Si1 Si2 2.3909(9) . ?
Si1 I1 2.6036(6) . ?
Si2 I2 2.5919(6) . ?
C55 C56 1.544(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.541(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.540(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.537(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.539(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 103.98(18) . . ?
N2 C1 Si1 132.39(17) . . ?
N1 C1 Si1 122.07(16) . . ?
C3 C2 N1 106.9(2) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 107.7(2) . . ?
C2 C3 H3A 126.1 . . ?
N2 C3 H3A 126.1 . . ?
C5 C4 C9 123.6(2) . . ?
C5 C4 N1 119.4(2) . . ?
C9 C4 N1 116.8(2) . . ?
C6 C5 C4 116.7(2) . . ?
C6 C5 C10 120.3(2) . . ?
C4 C5 C10 122.9(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C4 116.7(2) . . ?
C8 C9 C13 120.5(2) . . ?
C4 C9 C13 122.6(2) . . ?
C5 C10 C12 113.3(2) . . ?
C5 C10 C11 110.1(2) . . ?
C12 C10 C11 109.6(2) . . ?
C5 C10 H10A 107.9 . . ?
C12 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 113.5(2) . . ?
C9 C13 C14 110.2(2) . . ?
C15 C13 C14 110.9(2) . . ?
C9 C13 H13A 107.3 . . ?
C15 C13 H13A 107.3 . . ?
C14 C13 H13A 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.8(2) . . ?
C21 C16 N2 118.5(2) . . ?
C17 C16 N2 118.5(2) . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 C22 121.2(2) . . ?
C16 C17 C22 121.6(2) . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C16 C21 C20 117.2(2) . . ?
C16 C21 C25 123.2(2) . . ?
C20 C21 C25 119.5(2) . . ?
C17 C22 C23 110.7(2) . . ?
C17 C22 C24 112.6(2) . . ?
C23 C22 C24 110.8(2) . . ?
C17 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
C24 C22 H22A 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 109.96(19) . . ?
C21 C25 C27 111.7(2) . . ?
C26 C25 C27 110.4(2) . . ?
C21 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
C27 C25 H25A 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
N3 C28 N4 104.22(18) . . ?
N3 C28 Si2 132.73(16) . . ?
N4 C28 Si2 121.26(15) . . ?
C30 C29 N3 107.5(2) . . ?
C30 C29 H29A 126.2 . . ?
N3 C29 H29A 126.2 . . ?
C29 C30 N4 107.2(2) . . ?
C29 C30 H30A 126.4 . . ?
N4 C30 H30A 126.4 . . ?
C36 C31 C32 122.9(2) . . ?
C36 C31 N3 118.5(2) . . ?
C32 C31 N3 118.4(2) . . ?
C33 C32 C31 117.2(2) . . ?
C33 C32 C37 120.5(2) . . ?
C31 C32 C37 122.3(2) . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 121.1(2) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C31 C36 C35 117.3(2) . . ?
C31 C36 C40 122.9(2) . . ?
C35 C36 C40 119.8(2) . . ?
C38 C37 C32 112.7(2) . . ?
C38 C37 C39 111.2(2) . . ?
C32 C37 C39 111.0(2) . . ?
C38 C37 H37A 107.2 . . ?
C32 C37 H37A 107.2 . . ?
C39 C37 H37A 107.2 . . ?
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 . . ?
C36 C40 C41 111.9(2) . . ?
C36 C40 C42 110.1(2) . . ?
C41 C40 C42 111.1(2) . . ?
C36 C40 H40A 107.8 . . ?
C41 C40 H40A 107.8 . . ?
C42 C40 H40A 107.8 . . ?
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 . . ?
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 . . ?
C44 C43 C48 123.2(2) . . ?
C44 C43 N4 119.8(2) . . ?
C48 C43 N4 116.9(2) . . ?
C45 C44 C43 116.8(2) . . ?
C45 C44 C49 120.3(2) . . ?
C43 C44 C49 122.7(2) . . ?
C46 C45 C44 121.3(2) . . ?
C46 C45 H45A 119.3 . . ?
C44 C45 H45A 119.3 . . ?
C45 C46 C47 120.4(2) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C46 C47 C48 121.2(2) . . ?
C46 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C47 C48 C43 116.9(2) . . ?
C47 C48 C52 120.1(2) . . ?
C43 C48 C52 122.7(2) . . ?
C44 C49 C50 113.3(2) . . ?
C44 C49 C51 109.36(19) . . ?
C50 C49 C51 108.9(2) . . ?
C44 C49 H49A 108.4 . . ?
C50 C49 H49A 108.4 . . ?
C51 C49 H49A 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 114.2(2) . . ?
C48 C52 C54 108.9(2) . . ?
C53 C52 C54 110.8(2) . . ?
C48 C52 H52A 107.6 . . ?
C53 C52 H52A 107.6 . . ?
C54 C52 H52A 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 N1 C2 110.88(19) . . ?
C1 N1 C4 126.13(18) . . ?
C2 N1 C4 121.86(19) . . ?
C1 N2 C3 110.50(19) . . ?
C1 N2 C16 130.28(19) . . ?
C3 N2 C16 119.05(18) . . ?
C28 N3 C29 110.44(18) . . ?
C28 N3 C31 130.21(19) . . ?
C29 N3 C31 119.07(18) . . ?
C28 N4 C30 110.63(18) . . ?
C28 N4 C43 125.39(18) . . ?
C30 N4 C43 121.99(18) . . ?
C1 Si1 Si2 97.04(7) . . ?
C1 Si1 I1 103.42(7) . . ?
Si2 Si1 I1 103.90(3) . . ?
C28 Si2 Si1 97.94(7) . . ?
C28 Si2 I2 102.56(7) . . ?
Si1 Si2 I2 103.45(3) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C55 110.8(2) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C56 110.9(2) . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 111.2(2) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 111.4(2) . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
N1 C2 C3 N2 0.3(3) . . . . ?
C9 C4 C5 C6 3.5(3) . . . . ?
N1 C4 C5 C6 179.3(2) . . . . ?
C9 C4 C5 C10 -173.1(2) . . . . ?
N1 C4 C5 C10 2.7(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C10 C5 C6 C7 176.5(2) . . . . ?
C5 C6 C7 C8 -1.7(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C4 2.8(4) . . . . ?
C7 C8 C9 C13 -171.7(2) . . . . ?
C5 C4 C9 C8 -4.8(3) . . . . ?
N1 C4 C9 C8 179.3(2) . . . . ?
C5 C4 C9 C13 169.6(2) . . . . ?
N1 C4 C9 C13 -6.3(3) . . . . ?
C6 C5 C10 C12 40.9(3) . . . . ?
C4 C5 C10 C12 -142.6(2) . . . . ?
C6 C5 C10 C11 -82.2(3) . . . . ?
C4 C5 C10 C11 94.3(3) . . . . ?
C8 C9 C13 C15 -47.0(3) . . . . ?
C4 C9 C13 C15 138.8(3) . . . . ?
C8 C9 C13 C14 78.1(3) . . . . ?
C4 C9 C13 C14 -96.0(3) . . . . ?
C21 C16 C17 C18 -0.7(4) . . . . ?
N2 C16 C17 C18 173.0(2) . . . . ?
C21 C16 C17 C22 178.8(2) . . . . ?
N2 C16 C17 C22 -7.4(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C22 C17 C18 C19 -179.6(2) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C17 C16 C21 C20 0.7(3) . . . . ?
N2 C16 C21 C20 -173.1(2) . . . . ?
C17 C16 C21 C25 179.4(2) . . . . ?
N2 C16 C21 C25 5.7(3) . . . . ?
C19 C20 C21 C16 0.2(4) . . . . ?
C19 C20 C21 C25 -178.7(2) . . . . ?
C18 C17 C22 C23 -90.8(3) . . . . ?
C16 C17 C22 C23 89.7(3) . . . . ?
C18 C17 C22 C24 34.0(3) . . . . ?
C16 C17 C22 C24 -145.6(2) . . . . ?
C16 C21 C25 C26 -109.6(3) . . . . ?
C20 C21 C25 C26 69.2(3) . . . . ?
C16 C21 C25 C27 127.5(2) . . . . ?
C20 C21 C25 C27 -53.8(3) . . . . ?
N3 C29 C30 N4 0.2(3) . . . . ?
C36 C31 C32 C33 -1.1(3) . . . . ?
N3 C31 C32 C33 174.0(2) . . . . ?
C36 C31 C32 C37 178.3(2) . . . . ?
N3 C31 C32 C37 -6.6(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C37 C32 C33 C34 -178.8(2) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C32 C31 C36 C35 1.0(4) . . . . ?
N3 C31 C36 C35 -174.1(2) . . . . ?
C32 C31 C36 C40 179.5(2) . . . . ?
N3 C31 C36 C40 4.5(3) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C35 C36 C40 -179.0(2) . . . . ?
C33 C32 C37 C38 36.3(3) . . . . ?
C31 C32 C37 C38 -143.1(2) . . . . ?
C33 C32 C37 C39 -89.1(3) . . . . ?
C31 C32 C37 C39 91.5(3) . . . . ?
C31 C36 C40 C41 133.8(2) . . . . ?
C35 C36 C40 C41 -47.7(3) . . . . ?
C31 C36 C40 C42 -102.1(3) . . . . ?
C35 C36 C40 C42 76.4(3) . . . . ?
C48 C43 C44 C45 2.5(3) . . . . ?
N4 C43 C44 C45 178.2(2) . . . . ?
C48 C43 C44 C49 -173.5(2) . . . . ?
N4 C43 C44 C49 2.2(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C49 C44 C45 C46 176.3(2) . . . . ?
C44 C45 C46 C47 -1.7(4) . . . . ?
C45 C46 C47 C48 0.6(4) . . . . ?
C46 C47 C48 C43 1.9(4) . . . . ?
C46 C47 C48 C52 -173.0(2) . . . . ?
C44 C43 C48 C47 -3.6(3) . . . . ?
N4 C43 C48 C47 -179.4(2) . . . . ?
C44 C43 C48 C52 171.2(2) . . . . ?
N4 C43 C48 C52 -4.6(3) . . . . ?
C45 C44 C49 C50 39.8(3) . . . . ?
C43 C44 C49 C50 -144.3(2) . . . . ?
C45 C44 C49 C51 -81.8(3) . . . . ?
C43 C44 C49 C51 94.1(3) . . . . ?
C47 C48 C52 C53 -50.9(3) . . . . ?
C43 C48 C52 C53 134.5(2) . . . . ?
C47 C48 C52 C54 73.6(3) . . . . ?
C43 C48 C52 C54 -101.1(3) . . . . ?
N2 C1 N1 C2 -0.7(2) . . . . ?
Si1 C1 N1 C2 -168.02(16) . . . . ?
N2 C1 N1 C4 167.2(2) . . . . ?
Si1 C1 N1 C4 -0.1(3) . . . . ?
C3 C2 N1 C1 0.2(3) . . . . ?
C3 C2 N1 C4 -168.3(2) . . . . ?
C5 C4 N1 C1 110.2(3) . . . . ?
C9 C4 N1 C1 -73.7(3) . . . . ?
C5 C4 N1 C2 -83.2(3) . . . . ?
C9 C4 N1 C2 92.9(3) . . . . ?
N1 C1 N2 C3 0.8(2) . . . . ?
Si1 C1 N2 C3 166.29(18) . . . . ?
N1 C1 N2 C16 -174.3(2) . . . . ?
Si1 C1 N2 C16 -8.8(4) . . . . ?
C2 C3 N2 C1 -0.7(3) . . . . ?
C2 C3 N2 C16 175.0(2) . . . . ?
C21 C16 N2 C1 -108.4(3) . . . . ?
C17 C16 N2 C1 77.6(3) . . . . ?
C21 C16 N2 C3 76.9(3) . . . . ?
C17 C16 N2 C3 -97.2(3) . . . . ?
N4 C28 N3 C29 0.2(2) . . . . ?
Si2 C28 N3 C29 164.52(17) . . . . ?
N4 C28 N3 C31 -173.7(2) . . . . ?
Si2 C28 N3 C31 -9.3(3) . . . . ?
C30 C29 N3 C28 -0.2(3) . . . . ?
C30 C29 N3 C31 174.39(19) . . . . ?
C36 C31 N3 C28 -107.3(3) . . . . ?
C32 C31 N3 C28 77.4(3) . . . . ?
C36 C31 N3 C29 79.3(3) . . . . ?
C32 C31 N3 C29 -96.0(3) . . . . ?
N3 C28 N4 C30 -0.1(2) . . . . ?
Si2 C28 N4 C30 -166.65(15) . . . . ?
N3 C28 N4 C43 164.05(19) . . . . ?
Si2 C28 N4 C43 -2.5(3) . . . . ?
C29 C30 N4 C28 -0.1(3) . . . . ?
C29 C30 N4 C43 -164.8(2) . . . . ?
C44 C43 N4 C28 109.9(2) . . . . ?
C48 C43 N4 C28 -74.1(3) . . . . ?
C44 C43 N4 C30 -87.7(3) . . . . ?
C48 C43 N4 C30 88.3(3) . . . . ?
N2 C1 Si1 Si2 133.5(2) . . . . ?
N1 C1 Si1 Si2 -63.19(17) . . . . ?
N2 C1 Si1 I1 27.4(2) . . . . ?
N1 C1 Si1 I1 -169.35(16) . . . . ?
N3 C28 Si2 Si1 134.0(2) . . . . ?
N4 C28 Si2 Si1 -63.78(17) . . . . ?
N3 C28 Si2 I2 28.3(2) . . . . ?
N4 C28 Si2 I2 -169.54(15) . . . . ?
C1 Si1 Si2 C28 -160.31(9) . . . . ?
I1 Si1 Si2 C28 -54.56(7) . . . . ?
C1 Si1 Si2 I2 -55.29(7) . . . . ?
I1 Si1 Si2 I2 50.46(3) . . . . ?
C55 C56 C57 C58 -152.9(17) . . . . ?
C56 C57 C58 C59 -64.4(15) . . . . ?
C57 C58 C59 C60 100.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_1943f
_database_code_depnum_ccdc_archive 'CCDC 1414789'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 I N4 Si2, C24 B F20, C6 H5 F'
_chemical_formula_sum            'C84 H77 B F21 I N4 Si2'
_chemical_formula_weight         1735.39

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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.9019(15)
_cell_length_b                   20.2022(15)
_cell_length_c                   20.2072(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.189(4)
_cell_angle_gamma                90.00
_cell_volume                     8020.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.77

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3536
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_process_details   'SADABS 2009/2 (Bruker AXS, 2009)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 X8-KappaApexII'
_diffrn_measurement_method       'fine slicing φ and ω scans'
_diffrn_detector_area_resol_mean 8.33333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            113058
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.00
_reflns_number_total             19365
_reflns_number_gt                13854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 2011/1 (Bruker AXS, 2011)'
_computing_cell_refinement       'Bruker SAINT 2011/1 (Bruker AXS, 2011)'
_computing_data_reduction        'Bruker SAINT 2011/1 (Bruker AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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)+(0.0500P)²+5.0491P] 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         19365
_refine_ls_number_parameters     1044
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.90243(11) 0.20456(10) 0.86052(11) 0.0159(4) Uani 1 1 d . . .
C2 C 1.00798(12) 0.17956(12) 0.91008(12) 0.0230(5) Uani 1 1 d . . .
H2A H 1.0477 0.1764 0.9430 0.028 Uiso 1 1 calc R . .
C3 C 0.99970(11) 0.15434(11) 0.84753(12) 0.0213(5) Uani 1 1 d . . .
H3A H 1.0326 0.1304 0.8279 0.026 Uiso 1 1 calc R . .
C4 C 0.93687(11) 0.24376(11) 0.97879(11) 0.0196(5) Uani 1 1 d . . .
C5 C 0.90857(12) 0.20690(12) 1.02603(12) 0.0231(5) Uani 1 1 d . . .
C6 C 0.90200(14) 0.23912(13) 1.08581(13) 0.0315(6) Uani 1 1 d . . .
H6A H 0.8830 0.2159 1.1193 0.038 Uiso 1 1 calc R . .
C7 C 0.92243(15) 0.30387(14) 1.09738(13) 0.0347(6) Uani 1 1 d . . .
H7A H 0.9173 0.3247 1.1384 0.042 Uiso 1 1 calc R . .
C8 C 0.95040(14) 0.33867(12) 1.04944(13) 0.0310(6) Uani 1 1 d . . .
H8A H 0.9646 0.3832 1.0582 0.037 Uiso 1 1 calc R . .
C9 C 0.95816(12) 0.30952(11) 0.98828(12) 0.0226(5) Uani 1 1 d . . .
C10 C 0.88864(13) 0.13474(12) 1.01549(13) 0.0276(5) Uani 1 1 d . . .
H10A H 0.8833 0.1252 0.9664 0.033 Uiso 1 1 calc R . .
C11 C 0.82068(14) 0.11972(14) 1.03885(14) 0.0345(6) Uani 1 1 d . . .
H11A H 0.7861 0.1510 1.0179 0.041 Uiso 1 1 calc R . .
H11B H 0.8260 0.1241 1.0877 0.041 Uiso 1 1 calc R . .
H11C H 0.8065 0.0745 1.0259 0.041 Uiso 1 1 calc R . .
C12 C 0.94520(14) 0.09001(13) 1.05114(16) 0.0388(7) Uani 1 1 d . . .
H12C H 0.9320 0.0435 1.0435 0.047 Uiso 1 1 calc R . .
H12B H 0.9524 0.0994 1.0993 0.047 Uiso 1 1 calc R . .
H12A H 0.9874 0.0985 1.0334 0.047 Uiso 1 1 calc R . .
C13 C 0.98979(13) 0.34753(11) 0.93634(12) 0.0245(5) Uani 1 1 d . . .
H13A H 0.9735 0.3273 0.8915 0.029 Uiso 1 1 calc R . .
C14 C 0.96925(15) 0.42082(12) 0.93300(14) 0.0352(6) Uani 1 1 d . . .
H14A H 0.9906 0.4433 0.9740 0.042 Uiso 1 1 calc R . .
H14B H 0.9196 0.4244 0.9288 0.042 Uiso 1 1 calc R . .
H14C H 0.9844 0.4415 0.8941 0.042 Uiso 1 1 calc R . .
C15 C 1.06783(14) 0.34158(14) 0.95056(14) 0.0357(6) Uani 1 1 d . . .
H15C H 1.0873 0.3631 0.9145 0.043 Uiso 1 1 calc R . .
H15B H 1.0807 0.2947 0.9529 0.043 Uiso 1 1 calc R . .
H15A H 1.0852 0.3631 0.9933 0.043 Uiso 1 1 calc R . .
C16 C 0.90517(11) 0.14990(10) 0.74960(11) 0.0161(4) Uani 1 1 d . . .
C17 C 0.91362(12) 0.19193(11) 0.69684(11) 0.0209(5) Uani 1 1 d . . .
C18 C 0.88690(14) 0.17047(13) 0.63259(12) 0.0297(6) Uani 1 1 d . . .
H18A H 0.8914 0.1977 0.5952 0.036 Uiso 1 1 calc R . .
C19 C 0.85404(14) 0.11056(14) 0.62227(13) 0.0342(6) Uani 1 1 d . . .
H19A H 0.8358 0.0970 0.5780 0.041 Uiso 1 1 calc R . .
C20 C 0.84734(13) 0.06976(12) 0.67607(13) 0.0296(6) Uani 1 1 d . . .
H20A H 0.8245 0.0285 0.6681 0.035 Uiso 1 1 calc R . .
C21 C 0.87341(12) 0.08805(11) 0.74140(12) 0.0210(5) Uani 1 1 d . . .
C22 C 0.95395(12) 0.25583(11) 0.70662(12) 0.0243(5) Uani 1 1 d . . .
H22A H 0.9540 0.2714 0.7536 0.029 Uiso 1 1 calc R . .
C23 C 0.92510(14) 0.31145(12) 0.65880(14) 0.0311(6) Uani 1 1 d . . .
H23A H 0.8772 0.3189 0.6626 0.037 Uiso 1 1 calc R . .
H23B H 0.9286 0.2989 0.6126 0.037 Uiso 1 1 calc R . .
H23C H 0.9510 0.3522 0.6705 0.037 Uiso 1 1 calc R . .
C24 C 1.02777(13) 0.24212(13) 0.69779(15) 0.0325(6) Uani 1 1 d . . .
H24C H 1.0547 0.2827 0.7068 0.039 Uiso 1 1 calc R . .
H24B H 1.0289 0.2275 0.6517 0.039 Uiso 1 1 calc R . .
H24A H 1.0469 0.2075 0.7292 0.039 Uiso 1 1 calc R . .
C25 C 0.86867(12) 0.04153(11) 0.79967(12) 0.0245(5) Uani 1 1 d . . .
H25A H 0.8682 0.0692 0.8406 0.029 Uiso 1 1 calc R . .
C26 C 0.80422(14) -0.00006(13) 0.78904(15) 0.0357(6) Uani 1 1 d . . .
H26A H 0.8070 -0.0330 0.7540 0.043 Uiso 1 1 calc R . .
H26B H 0.7647 0.0286 0.7754 0.043 Uiso 1 1 calc R . .
H26C H 0.7993 -0.0227 0.8309 0.043 Uiso 1 1 calc R . .
C27 C 0.93101(14) -0.00382(13) 0.81283(15) 0.0373(7) Uani 1 1 d . . .
H27A H 0.9724 0.0231 0.8215 0.045 Uiso 1 1 calc R . .
H27B H 0.9325 -0.0319 0.7735 0.045 Uiso 1 1 calc R . .
H27C H 0.9280 -0.0318 0.8519 0.045 Uiso 1 1 calc R . .
C28 C 0.65744(11) 0.20855(10) 0.83889(11) 0.0175(4) Uani 1 1 d . . .
C29 C 0.55753(12) 0.24402(12) 0.78324(13) 0.0260(5) Uani 1 1 d . . .
H29A H 0.5204 0.2512 0.7481 0.031 Uiso 1 1 calc R . .
C30 C 0.56432(12) 0.26877(13) 0.84574(13) 0.0279(5) Uani 1 1 d . . .
H30A H 0.5327 0.2964 0.8631 0.033 Uiso 1 1 calc R . .
C31 C 0.62623(12) 0.16438(11) 0.72390(12) 0.0221(5) Uani 1 1 d . . .
C32 C 0.61218(12) 0.09621(12) 0.72761(12) 0.0258(5) Uani 1 1 d . . .
C33 C 0.62633(14) 0.05680(13) 0.67501(13) 0.0346(6) Uani 1 1 d . . .
H33A H 0.6175 0.0106 0.6757 0.042 Uiso 1 1 calc R . .
C34 C 0.65295(16) 0.08353(14) 0.62200(14) 0.0400(7) Uani 1 1 d . . .
H34A H 0.6627 0.0556 0.5869 0.048 Uiso 1 1 calc R . .
C35 C 0.66554(15) 0.15050(13) 0.61944(13) 0.0331(6) Uani 1 1 d . . .
H35A H 0.6837 0.1681 0.5824 0.040 Uiso 1 1 calc R . .
C36 C 0.65203(12) 0.19300(12) 0.67025(12) 0.0245(5) Uani 1 1 d . . .
C37 C 0.58139(13) 0.06673(12) 0.78489(14) 0.0300(6) Uani 1 1 d U . .
H37A H 0.6022 0.0900 0.8269 0.036 Uiso 1 1 calc R . .
C38 C 0.50469(15) 0.07988(16) 0.77493(19) 0.0504(8) Uani 1 1 d U . .
H38A H 0.4830 0.0597 0.7328 0.061 Uiso 1 1 calc R . .
H38B H 0.4965 0.1277 0.7733 0.061 Uiso 1 1 calc R . .
H38C H 0.4855 0.0606 0.8123 0.061 Uiso 1 1 calc R . .
C39 C 0.59515(15) -0.00723(12) 0.79547(15) 0.0370(6) Uani 1 1 d . . .
H39C H 0.5791 -0.0216 0.8365 0.044 Uiso 1 1 calc R . .
H39B H 0.6441 -0.0156 0.7995 0.044 Uiso 1 1 calc R . .
H39A H 0.5711 -0.0319 0.7571 0.044 Uiso 1 1 calc R . .
C40 C 0.66404(13) 0.26657(12) 0.66514(12) 0.0272(5) Uani 1 1 d . . .
H40A H 0.6687 0.2857 0.7113 0.033 Uiso 1 1 calc R . .
C41 C 0.60341(16) 0.29973(14) 0.62210(16) 0.0437(7) Uani 1 1 d . . .
H41A H 0.5623 0.2920 0.6419 0.052 Uiso 1 1 calc R . .
H41B H 0.5973 0.2811 0.5768 0.052 Uiso 1 1 calc R . .
H41C H 0.6117 0.3474 0.6199 0.052 Uiso 1 1 calc R . .
C42 C 0.72953(16) 0.28109(15) 0.63752(15) 0.0428(7) Uani 1 1 d . . .
H42C H 0.7410 0.3281 0.6439 0.051 Uiso 1 1 calc R . .
H42B H 0.7230 0.2705 0.5896 0.051 Uiso 1 1 calc R . .
H42A H 0.7666 0.2540 0.6613 0.051 Uiso 1 1 calc R . .
C43 C 0.64740(12) 0.24838(12) 0.95249(11) 0.0219(5) Uani 1 1 d . . .
C44 C 0.68534(13) 0.30138(12) 0.98250(12) 0.0251(5) Uani 1 1 d . . .
C45 C 0.70701(14) 0.29825(13) 1.05119(13) 0.0315(6) Uani 1 1 d . . .
H45A H 0.7336 0.3333 1.0731 0.038 Uiso 1 1 calc R . .
C46 C 0.69052(15) 0.24475(13) 1.08838(13) 0.0352(6) Uani 1 1 d . . .
H46A H 0.7066 0.2430 1.1352 0.042 Uiso 1 1 calc R . .
C47 C 0.65070(14) 0.19391(13) 1.05765(13) 0.0320(6) Uani 1 1 d . . .
H47A H 0.6388 0.1581 1.0839 0.038 Uiso 1 1 calc R . .
C48 C 0.62767(13) 0.19434(12) 0.98889(12) 0.0258(5) Uani 1 1 d . . .
C49 C 0.69864(14) 0.36309(12) 0.94379(13) 0.0303(6) Uani 1 1 d . . .
H49A H 0.6969 0.3507 0.8956 0.036 Uiso 1 1 calc R . .
C50 C 0.64138(17) 0.41310(14) 0.94855(18) 0.0484(8) Uani 1 1 d . . .
H50A H 0.6416 0.4250 0.9956 0.058 Uiso 1 1 calc R . .
H50B H 0.5974 0.3932 0.9302 0.058 Uiso 1 1 calc R . .
H50C H 0.6486 0.4529 0.9229 0.058 Uiso 1 1 calc R . .
C51 C 0.76773(15) 0.39400(15) 0.96877(15) 0.0417(7) Uani 1 1 d . . .
H51C H 0.7763 0.4297 0.9384 0.050 Uiso 1 1 calc R . .
H51B H 0.8032 0.3602 0.9702 0.050 Uiso 1 1 calc R . .
H51A H 0.7681 0.4120 1.0138 0.050 Uiso 1 1 calc R . .
C52 C 0.58120(13) 0.13941(14) 0.95795(14) 0.0328(6) Uani 1 1 d . . .
H52A H 0.5713 0.1473 0.9085 0.039 Uiso 1 1 calc R . .
C53 C 0.61465(17) 0.07101(14) 0.96950(15) 0.0439(7) Uani 1 1 d . . .
H53A H 0.6250 0.0621 1.0177 0.053 Uiso 1 1 calc R . .
H53B H 0.6569 0.0702 0.9503 0.053 Uiso 1 1 calc R . .
H53C H 0.5835 0.0371 0.9478 0.053 Uiso 1 1 calc R . .
C54 C 0.51372(17) 0.1412(2) 0.98466(19) 0.0629(10) Uani 1 1 d . . .
H54A H 0.4923 0.1846 0.9753 0.076 Uiso 1 1 calc R . .
H54B H 0.5220 0.1336 1.0332 0.076 Uiso 1 1 calc R . .
H54C H 0.4835 0.1066 0.9627 0.076 Uiso 1 1 calc R . .
C55 C 1.29296(11) 0.03195(10) 0.77052(11) 0.0179(4) Uani 1 1 d . . .
C56 C 1.32930(12) -0.01835(11) 0.80700(11) 0.0198(5) Uani 1 1 d . . .
C57 C 1.37740(12) -0.05686(10) 0.78312(12) 0.0205(5) Uani 1 1 d . . .
C58 C 1.38967(11) -0.04849(11) 0.71906(12) 0.0210(5) Uani 1 1 d . . .
C59 C 1.35237(12) -0.00195(11) 0.67898(11) 0.0218(5) Uani 1 1 d . . .
C60 C 1.30566(11) 0.03590(11) 0.70494(11) 0.0199(5) Uani 1 1 d . . .
C61 C 1.16399(11) 0.05593(11) 0.75404(11) 0.0192(5) Uani 1 1 d . . .
C62 C 1.13839(12) -0.00565(11) 0.76829(12) 0.0222(5) Uani 1 1 d . . .
C63 C 1.08018(13) -0.03350(12) 0.73316(14) 0.0285(6) Uani 1 1 d . . .
C64 C 1.04505(13) -0.00020(13) 0.67930(14) 0.0318(6) Uani 1 1 d . . .
C65 C 1.06885(13) 0.05993(13) 0.66134(13) 0.0287(6) Uani 1 1 d . . .
C66 C 1.12703(12) 0.08638(11) 0.69854(12) 0.0225(5) Uani 1 1 d . . .
C67 C 1.25205(11) 0.16103(10) 0.78493(11) 0.0181(4) Uani 1 1 d . . .
C68 C 1.20489(11) 0.20754(11) 0.79923(11) 0.0195(5) Uani 1 1 d . . .
C69 C 1.21181(12) 0.27527(11) 0.79464(11) 0.0218(5) Uani 1 1 d . . .
C70 C 1.27061(13) 0.30057(11) 0.77657(11) 0.0236(5) Uani 1 1 d . . .
C71 C 1.32035(12) 0.25726(11) 0.76409(11) 0.0227(5) Uani 1 1 d . . .
C72 C 1.31052(12) 0.18986(11) 0.76818(11) 0.0201(5) Uani 1 1 d . . .
C73 C 1.24093(11) 0.07927(10) 0.87958(11) 0.0179(4) Uani 1 1 d . . .
C74 C 1.18780(12) 0.07073(10) 0.91576(12) 0.0199(5) Uani 1 1 d . . .
C75 C 1.19619(12) 0.06919(11) 0.98499(12) 0.0232(5) Uani 1 1 d . . .
C76 C 1.25962(14) 0.07643(11) 1.02202(12) 0.0255(5) Uani 1 1 d . . .
C77 C 1.31378(12) 0.08812(11) 0.98911(12) 0.0233(5) Uani 1 1 d . . .
C78 C 1.30302(12) 0.08983(10) 0.92007(11) 0.0197(5) Uani 1 1 d . . .
C84 C 1.3419(3) 0.2869(2) 0.95202(18) 0.0758(11) Uani 1 1 d U . .
H84 H 1.3532 0.2414 0.9582 0.091 Uiso 1 1 calc R A 1
C80 C 1.2616(2) 0.3758(3) 0.94095(18) 0.0722(11) Uani 1 1 d U . .
H80 H 1.2159 0.3902 0.9392 0.087 Uiso 1 1 calc R B 1
C81 C 1.3099(4) 0.4202(3) 0.9333(2) 0.0959(17) Uani 1 1 d . D .
H81 H 1.2987 0.4656 0.9262 0.115 Uiso 1 1 calc R . .
C82 C 1.3741(3) 0.3994(3) 0.9358(2) 0.0925(16) Uani 1 1 d . . .
H82 H 1.4093 0.4303 0.9322 0.111 Uiso 1 1 calc R C 1
B B 1.23694(13) 0.08186(12) 0.79695(13) 0.0173(5) Uani 1 1 d . . .
N1 N 0.94805(9) 0.21080(9) 0.91729(9) 0.0177(4) Uani 1 1 d . . .
N2 N 0.93467(9) 0.16980(9) 0.81746(9) 0.0163(4) Uani 1 1 d . . .
N3 N 0.61464(9) 0.20618(9) 0.77976(9) 0.0198(4) Uani 1 1 d . . .
N4 N 0.62604(9) 0.24650(9) 0.88005(10) 0.0208(4) Uani 1 1 d . . .
F1 F 1.31980(7) -0.03269(6) 0.87018(6) 0.0253(3) Uani 1 1 d . . .
F2 F 1.41298(7) -0.10237(7) 0.82298(7) 0.0303(3) Uani 1 1 d . . .
F3 F 1.43811(7) -0.08442(7) 0.69616(7) 0.0288(3) Uani 1 1 d . . .
F4 F 1.36346(8) 0.00671(7) 0.61526(7) 0.0316(3) Uani 1 1 d . . .
F5 F 1.27141(7) 0.08111(7) 0.66298(7) 0.0272(3) Uani 1 1 d . . .
F6 F 1.17170(7) -0.04141(6) 0.81957(7) 0.0259(3) Uani 1 1 d . . .
F7 F 1.05779(8) -0.09274(7) 0.75089(9) 0.0386(4) Uani 1 1 d . . .
F8 F 0.98882(8) -0.02701(8) 0.64368(9) 0.0459(4) Uani 1 1 d . . .
F9 F 1.03630(8) 0.09193(8) 0.60712(8) 0.0405(4) Uani 1 1 d . . .
F10 F 1.14710(7) 0.14520(7) 0.67638(7) 0.0267(3) Uani 1 1 d . . .
F11 F 1.14697(6) 0.18622(6) 0.81966(7) 0.0237(3) Uani 1 1 d . . .
F12 F 1.16292(7) 0.31598(6) 0.80895(7) 0.0293(3) Uani 1 1 d . . .
F13 F 1.27901(8) 0.36612(7) 0.77230(7) 0.0331(3) Uani 1 1 d . . .
F14 F 1.37906(8) 0.28090(7) 0.74791(7) 0.0323(3) Uani 1 1 d . . .
F15 F 1.36339(7) 0.15249(6) 0.75562(7) 0.0253(3) Uani 1 1 d . . .
F16 F 1.12279(6) 0.06325(6) 0.88429(7) 0.0244(3) Uani 1 1 d . . .
F17 F 1.14188(8) 0.05985(7) 1.01652(7) 0.0337(3) Uani 1 1 d . . .
F18 F 1.26964(8) 0.07193(8) 1.08916(7) 0.0348(4) Uani 1 1 d . . .
F19 F 1.37643(7) 0.09670(7) 1.02465(7) 0.0319(3) Uani 1 1 d . . .
F20 F 1.35889(6) 0.10139(7) 0.89119(7) 0.0244(3) Uani 1 1 d . . .
Si1 Si 0.81044(3) 0.23381(3) 0.84557(3) 0.02052(13) Uani 1 1 d . . .
Si2 Si 0.73909(3) 0.15642(3) 0.86219(3) 0.02012(13) Uani 1 1 d . . .
I I 0.815772(8) 0.347634(7) 0.802708(8) 0.02731(5) Uani 1 1 d . . .
C79 C 1.2765(2) 0.3112(2) 0.9511(2) 0.0750(11) Uani 0.458(6) 1 d PU D 1
F21 F 1.2330(3) 0.2628(3) 0.9579(3) 0.087(2) Uani 0.458(6) 1 d PU D 1
C83 C 1.3886(3) 0.3343(3) 0.9434(2) 0.0890(15) Uani 0.458(6) 1 d P D 1
H83 H 1.4341 0.3207 0.9426 0.107 Uiso 0.458(6) 1 calc PR D 1
C79S C 1.2765(2) 0.3112(2) 0.9511(2) 0.0750(11) Uani 0.542(6) 1 d PU D 2
H79S H 1.2413 0.2814 0.9577 0.090 Uiso 0.542(6) 1 calc PR D 2
C83S C 1.3886(3) 0.3343(3) 0.9434(2) 0.0890(15) Uani 0.542(6) 1 d PU D 2
F21S F 1.4522(3) 0.3194(3) 0.9427(3) 0.115(2) Uani 0.542(6) 1 d PU D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(3) . ?
C1 N2 1.357(3) . ?
C1 Si1 1.901(2) . ?
C2 C3 1.348(3) . ?
C2 N1 1.378(3) . ?
C2 H2A 0.9500 . ?
C3 N2 1.375(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(3) . ?
C4 C9 1.398(3) . ?
C4 N1 1.458(3) . ?
C5 C6 1.397(3) . ?
C5 C10 1.517(3) . ?
C6 C7 1.379(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8A 0.9500 . ?
C9 C13 1.516(3) . ?
C10 C12 1.531(4) . ?
C10 C11 1.532(3) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C13 C14 1.535(3) . ?
C13 C15 1.538(4) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.394(3) . ?
C16 C21 1.398(3) . ?
C16 N2 1.459(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.516(3) . ?
C18 C19 1.376(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C21 C25 1.521(3) . ?
C22 C23 1.533(3) . ?
C22 C24 1.533(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24A 0.9800 . ?
C25 C26 1.520(3) . ?
C25 C27 1.531(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.353(3) . ?
C28 N4 1.355(3) . ?
C28 Si2 1.931(2) . ?
C29 C30 1.345(4) . ?
C29 N3 1.381(3) . ?
C29 H29A 0.9500 . ?
C30 N4 1.386(3) . ?
C30 H30A 0.9500 . ?
C31 C36 1.397(3) . ?
C31 C32 1.410(3) . ?
C31 N3 1.457(3) . ?
C32 C33 1.392(4) . ?
C32 C37 1.515(4) . ?
C33 C34 1.379(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.397(3) . ?
C35 H35A 0.9500 . ?
C36 C40 1.511(3) . ?
C37 C39 1.528(3) . ?
C37 C38 1.531(4) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
C40 C41 1.525(4) . ?
C40 C42 1.526(4) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42A 0.9800 . ?
C43 C44 1.392(4) . ?
C43 C48 1.407(3) . ?
C43 N4 1.458(3) . ?
C44 C45 1.388(3) . ?
C44 C49 1.517(3) . ?
C45 C46 1.385(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.392(4) . ?
C47 H47A 0.9500 . ?
C48 C52 1.514(4) . ?
C49 C51 1.521(4) . ?
C49 C50 1.537(4) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C52 C54 1.526(4) . ?
C52 C53 1.536(4) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.389(3) . ?
C55 C60 1.390(3) . ?
C55 B 1.654(3) . ?
C56 F1 1.352(2) . ?
C56 C57 1.379(3) . ?
C57 F2 1.347(3) . ?
C57 C58 1.366(3) . ?
C58 F3 1.346(2) . ?
C58 C59 1.378(3) . ?
C59 F4 1.352(3) . ?
C59 C60 1.371(3) . ?
C60 F5 1.354(3) . ?
C61 C66 1.383(3) . ?
C61 C62 1.392(3) . ?
C61 B 1.653(3) . ?
C62 F6 1.348(3) . ?
C62 C63 1.378(3) . ?
C63 F7 1.346(3) . ?
C63 C64 1.372(4) . ?
C64 F8 1.344(3) . ?
C64 C65 1.374(4) . ?
C65 F9 1.346(3) . ?
C65 C66 1.383(3) . ?
C66 F10 1.353(3) . ?
C67 C72 1.391(3) . ?
C67 C68 1.391(3) . ?
C67 B 1.653(3) . ?
C68 F11 1.355(2) . ?
C68 C69 1.380(3) . ?
C69 F12 1.341(3) . ?
C69 C70 1.379(3) . ?
C70 F13 1.339(3) . ?
C70 C71 1.374(3) . ?
C71 F14 1.350(3) . ?
C71 C72 1.380(3) . ?
C72 F15 1.352(3) . ?
C73 C78 1.385(3) . ?
C73 C74 1.389(3) . ?
C73 B 1.660(3) . ?
C74 F16 1.356(3) . ?
C74 C75 1.382(3) . ?
C75 F17 1.353(3) . ?
C75 C76 1.369(4) . ?
C76 F18 1.342(3) . ?
C76 C77 1.374(3) . ?
C77 F19 1.347(3) . ?
C77 C78 1.378(3) . ?
C78 F20 1.356(2) . ?
C84 C83 1.365(7) . ?
C84 C79 1.388(6) . ?
C84 H84 0.9500 . ?
C80 C81 1.343(7) . ?
C80 C79 1.346(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.338(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.350(7) . ?
C82 H82 0.9500 . ?
Si1 Si2 2.1739(9) . ?
Si1 I 2.4654(7) . ?
C79 F21 1.328(7) . ?
C83 H83 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.70(18) . . ?
N1 C1 Si1 127.27(16) . . ?
N2 C1 Si1 126.94(16) . . ?
C3 C2 N1 107.1(2) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H3A 126.5 . . ?
N2 C3 H3A 126.5 . . ?
C5 C4 C9 124.0(2) . . ?
C5 C4 N1 118.1(2) . . ?
C9 C4 N1 117.8(2) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C10 120.7(2) . . ?
C4 C5 C10 122.8(2) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C4 C9 C8 116.6(2) . . ?
C4 C9 C13 122.4(2) . . ?
C8 C9 C13 121.0(2) . . ?
C5 C10 C12 110.2(2) . . ?
C5 C10 C11 111.8(2) . . ?
C12 C10 C11 110.9(2) . . ?
C5 C10 H10A 107.9 . . ?
C12 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
C9 C13 C14 112.5(2) . . ?
C9 C13 C15 110.5(2) . . ?
C14 C13 C15 109.7(2) . . ?
C9 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C15 C13 H13A 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C17 C16 C21 124.1(2) . . ?
C17 C16 N2 118.11(19) . . ?
C21 C16 N2 117.66(19) . . ?
C18 C17 C16 116.7(2) . . ?
C18 C17 C22 120.2(2) . . ?
C16 C17 C22 123.0(2) . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C20 C21 C16 116.3(2) . . ?
C20 C21 C25 120.8(2) . . ?
C16 C21 C25 122.9(2) . . ?
C17 C22 C23 113.9(2) . . ?
C17 C22 C24 109.16(19) . . ?
C23 C22 C24 109.2(2) . . ?
C17 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C24 C22 H22A 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C26 C25 C21 112.8(2) . . ?
C26 C25 C27 109.6(2) . . ?
C21 C25 C27 110.8(2) . . ?
C26 C25 H25A 107.8 . . ?
C21 C25 H25A 107.8 . . ?
C27 C25 H25A 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 105.96(19) . . ?
N3 C28 Si2 125.65(16) . . ?
N4 C28 Si2 127.72(16) . . ?
C30 C29 N3 107.1(2) . . ?
C30 C29 H29A 126.5 . . ?
N3 C29 H29A 126.5 . . ?
C29 C30 N4 107.3(2) . . ?
C29 C30 H30A 126.4 . . ?
N4 C30 H30A 126.4 . . ?
C36 C31 C32 123.1(2) . . ?
C36 C31 N3 119.0(2) . . ?
C32 C31 N3 117.9(2) . . ?
C33 C32 C31 116.9(2) . . ?
C33 C32 C37 120.9(2) . . ?
C31 C32 C37 122.2(2) . . ?
C34 C33 C32 121.2(2) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C31 C36 C35 117.0(2) . . ?
C31 C36 C40 122.8(2) . . ?
C35 C36 C40 120.2(2) . . ?
C32 C37 C39 113.9(2) . . ?
C32 C37 C38 110.3(2) . . ?
C39 C37 C38 109.9(2) . . ?
C32 C37 H37A 107.5 . . ?
C39 C37 H37A 107.5 . . ?
C38 C37 H37A 107.5 . . ?
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 H39C 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C37 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C36 C40 C41 110.6(2) . . ?
C36 C40 C42 111.6(2) . . ?
C41 C40 C42 110.5(2) . . ?
C36 C40 H40A 108.0 . . ?
C41 C40 H40A 108.0 . . ?
C42 C40 H40A 108.0 . . ?
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 . . ?
C40 C42 H42C 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
C40 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C44 C43 C48 123.1(2) . . ?
C44 C43 N4 120.5(2) . . ?
C48 C43 N4 116.3(2) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 C49 120.1(2) . . ?
C43 C44 C49 122.3(2) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C46 C47 C48 121.2(2) . . ?
C46 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C47 C48 C43 116.9(2) . . ?
C47 C48 C52 119.3(2) . . ?
C43 C48 C52 123.8(2) . . ?
C44 C49 C51 112.9(2) . . ?
C44 C49 C50 108.4(2) . . ?
C51 C49 C50 110.5(2) . . ?
C44 C49 H49A 108.3 . . ?
C51 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C49 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C48 C52 C54 110.5(2) . . ?
C48 C52 C53 112.0(2) . . ?
C54 C52 C53 110.6(3) . . ?
C48 C52 H52A 107.8 . . ?
C54 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 112.9(2) . . ?
C56 C55 B 126.55(19) . . ?
C60 C55 B 120.49(19) . . ?
F1 C56 C57 114.79(19) . . ?
F1 C56 C55 121.24(19) . . ?
C57 C56 C55 124.0(2) . . ?
F2 C57 C58 119.7(2) . . ?
F2 C57 C56 120.3(2) . . ?
C58 C57 C56 120.1(2) . . ?
F3 C58 C57 120.4(2) . . ?
F3 C58 C59 120.9(2) . . ?
C57 C58 C59 118.7(2) . . ?
F4 C59 C60 121.1(2) . . ?
F4 C59 C58 119.6(2) . . ?
C60 C59 C58 119.3(2) . . ?
F5 C60 C59 116.2(2) . . ?
F5 C60 C55 119.05(19) . . ?
C59 C60 C55 124.8(2) . . ?
C66 C61 C62 113.6(2) . . ?
C66 C61 B 126.4(2) . . ?
C62 C61 B 119.6(2) . . ?
F6 C62 C63 116.6(2) . . ?
F6 C62 C61 119.1(2) . . ?
C63 C62 C61 124.3(2) . . ?
F7 C63 C64 119.9(2) . . ?
F7 C63 C62 120.8(2) . . ?
C64 C63 C62 119.2(2) . . ?
F8 C64 C63 120.2(2) . . ?
F8 C64 C65 120.5(3) . . ?
C63 C64 C65 119.3(2) . . ?
F9 C65 C64 119.9(2) . . ?
F9 C65 C66 120.6(2) . . ?
C64 C65 C66 119.5(2) . . ?
F10 C66 C65 115.2(2) . . ?
F10 C66 C61 120.8(2) . . ?
C65 C66 C61 124.0(2) . . ?
C72 C67 C68 112.72(19) . . ?
C72 C67 B 128.3(2) . . ?
C68 C67 B 118.60(19) . . ?
F11 C68 C69 115.8(2) . . ?
F11 C68 C67 118.92(19) . . ?
C69 C68 C67 125.3(2) . . ?
F12 C69 C70 120.4(2) . . ?
F12 C69 C68 120.7(2) . . ?
C70 C69 C68 118.9(2) . . ?
F13 C70 C71 121.1(2) . . ?
F13 C70 C69 120.2(2) . . ?
C71 C70 C69 118.6(2) . . ?
F14 C71 C70 119.7(2) . . ?
F14 C71 C72 120.0(2) . . ?
C70 C71 C72 120.3(2) . . ?
F15 C72 C71 114.70(19) . . ?
F15 C72 C67 121.23(19) . . ?
C71 C72 C67 124.1(2) . . ?
C78 C73 C74 113.0(2) . . ?
C78 C73 B 118.96(19) . . ?
C74 C73 B 128.0(2) . . ?
F16 C74 C75 115.1(2) . . ?
F16 C74 C73 121.1(2) . . ?
C75 C74 C73 123.8(2) . . ?
F17 C75 C76 119.6(2) . . ?
F17 C75 C74 120.2(2) . . ?
C76 C75 C74 120.2(2) . . ?
F18 C76 C75 121.4(2) . . ?
F18 C76 C77 120.0(2) . . ?
C75 C76 C77 118.7(2) . . ?
F19 C77 C76 119.7(2) . . ?
F19 C77 C78 121.2(2) . . ?
C76 C77 C78 119.2(2) . . ?
F20 C78 C77 115.8(2) . . ?
F20 C78 C73 119.19(19) . . ?
C77 C78 C73 125.0(2) . . ?
C83 C84 C79 114.0(5) . . ?
C83 C84 H84 123.0 . . ?
C79 C84 H84 123.0 . . ?
C81 C80 C79 121.4(5) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C82 C81 C80 118.9(6) . . ?
C82 C81 H81 120.6 . . ?
C80 C81 H81 120.6 . . ?
C81 C82 C83 119.7(5) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C67 B C61 113.26(18) . . ?
C67 B C55 113.24(18) . . ?
C61 B C55 102.61(17) . . ?
C67 B C73 101.41(17) . . ?
C61 B C73 114.50(18) . . ?
C55 B C73 112.29(18) . . ?
C1 N1 C2 110.08(18) . . ?
C1 N1 C4 126.40(18) . . ?
C2 N1 C4 123.50(19) . . ?
C1 N2 C3 110.02(18) . . ?
C1 N2 C16 125.79(18) . . ?
C3 N2 C16 124.17(18) . . ?
C28 N3 C29 110.04(19) . . ?
C28 N3 C31 123.32(18) . . ?
C29 N3 C31 126.42(19) . . ?
C28 N4 C30 109.61(19) . . ?
C28 N4 C43 122.80(18) . . ?
C30 N4 C43 125.94(19) . . ?
C1 Si1 Si2 112.83(7) . . ?
C1 Si1 I 104.56(7) . . ?
Si2 Si1 I 142.27(3) . . ?
C28 Si2 Si1 96.61(7) . . ?
F21 C79 C80 126.7(5) . . ?
F21 C79 C84 111.3(5) . . ?
C80 C79 C84 121.9(5) . . ?
C82 C83 C84 124.1(5) . . ?
C82 C83 H83 117.9 . . ?
C84 C83 H83 117.9 . . ?

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
N1 C2 C3 N2 -0.6(3) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
N1 C4 C5 C6 176.7(2) . . . . ?
C9 C4 C5 C10 -177.4(2) . . . . ?
N1 C4 C5 C10 -0.6(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C10 C5 C6 C7 177.3(3) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C5 C4 C9 C8 0.4(4) . . . . ?
N1 C4 C9 C8 -176.4(2) . . . . ?
C5 C4 C9 C13 178.9(2) . . . . ?
N1 C4 C9 C13 2.1(3) . . . . ?
C7 C8 C9 C4 -0.6(4) . . . . ?
C7 C8 C9 C13 -179.1(2) . . . . ?
C6 C5 C10 C12 -79.7(3) . . . . ?
C4 C5 C10 C12 97.5(3) . . . . ?
C6 C5 C10 C11 44.1(3) . . . . ?
C4 C5 C10 C11 -138.7(2) . . . . ?
C4 C9 C13 C14 144.3(2) . . . . ?
C8 C9 C13 C14 -37.3(3) . . . . ?
C4 C9 C13 C15 -92.8(3) . . . . ?
C8 C9 C13 C15 85.6(3) . . . . ?
C21 C16 C17 C18 1.5(3) . . . . ?
N2 C16 C17 C18 177.9(2) . . . . ?
C21 C16 C17 C22 -174.2(2) . . . . ?
N2 C16 C17 C22 2.2(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C22 C17 C18 C19 175.7(2) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C19 C20 C21 C25 -177.1(2) . . . . ?
C17 C16 C21 C20 -2.1(3) . . . . ?
N2 C16 C21 C20 -178.4(2) . . . . ?
C17 C16 C21 C25 176.3(2) . . . . ?
N2 C16 C21 C25 -0.1(3) . . . . ?
C18 C17 C22 C23 39.3(3) . . . . ?
C16 C17 C22 C23 -145.2(2) . . . . ?
C18 C17 C22 C24 -83.0(3) . . . . ?
C16 C17 C22 C24 92.5(3) . . . . ?
C20 C21 C25 C26 -33.8(3) . . . . ?
C16 C21 C25 C26 147.9(2) . . . . ?
C20 C21 C25 C27 89.5(3) . . . . ?
C16 C21 C25 C27 -88.7(3) . . . . ?
N3 C29 C30 N4 0.7(3) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
N3 C31 C32 C33 -177.4(2) . . . . ?
C36 C31 C32 C37 -177.3(2) . . . . ?
N3 C31 C32 C37 4.2(3) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C37 C32 C33 C34 178.6(3) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C32 C31 C36 C35 -1.6(4) . . . . ?
N3 C31 C36 C35 176.9(2) . . . . ?
C32 C31 C36 C40 177.2(2) . . . . ?
N3 C31 C36 C40 -4.3(3) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C34 C35 C36 C40 -177.9(3) . . . . ?
C33 C32 C37 C39 24.3(3) . . . . ?
C31 C32 C37 C39 -157.4(2) . . . . ?
C33 C32 C37 C38 -100.0(3) . . . . ?
C31 C32 C37 C38 78.4(3) . . . . ?
C31 C36 C40 C41 -95.7(3) . . . . ?
C35 C36 C40 C41 83.0(3) . . . . ?
C31 C36 C40 C42 140.8(2) . . . . ?
C35 C36 C40 C42 -40.5(3) . . . . ?
C48 C43 C44 C45 3.2(3) . . . . ?
N4 C43 C44 C45 -176.7(2) . . . . ?
C48 C43 C44 C49 -172.2(2) . . . . ?
N4 C43 C44 C49 8.0(3) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C49 C44 C45 C46 174.6(2) . . . . ?
C44 C45 C46 C47 -1.4(4) . . . . ?
C45 C46 C47 C48 1.5(4) . . . . ?
C46 C47 C48 C43 0.6(4) . . . . ?
C46 C47 C48 C52 -176.9(2) . . . . ?
C44 C43 C48 C47 -3.1(3) . . . . ?
N4 C43 C48 C47 176.8(2) . . . . ?
C44 C43 C48 C52 174.3(2) . . . . ?
N4 C43 C48 C52 -5.8(3) . . . . ?
C45 C44 C49 C51 38.0(3) . . . . ?
C43 C44 C49 C51 -146.7(2) . . . . ?
C45 C44 C49 C50 -84.7(3) . . . . ?
C43 C44 C49 C50 90.6(3) . . . . ?
C47 C48 C52 C54 64.1(3) . . . . ?
C43 C48 C52 C54 -113.2(3) . . . . ?
C47 C48 C52 C53 -59.8(3) . . . . ?
C43 C48 C52 C53 122.9(3) . . . . ?
C60 C55 C56 F1 -175.2(2) . . . . ?
B C55 C56 F1 2.1(3) . . . . ?
C60 C55 C56 C57 5.3(3) . . . . ?
B C55 C56 C57 -177.4(2) . . . . ?
F1 C56 C57 F2 -3.0(3) . . . . ?
C55 C56 C57 F2 176.5(2) . . . . ?
F1 C56 C57 C58 177.7(2) . . . . ?
C55 C56 C57 C58 -2.8(4) . . . . ?
F2 C57 C58 F3 -1.5(3) . . . . ?
C56 C57 C58 F3 177.8(2) . . . . ?
F2 C57 C58 C59 179.6(2) . . . . ?
C56 C57 C58 C59 -1.1(3) . . . . ?
F3 C58 C59 F4 1.5(3) . . . . ?
C57 C58 C59 F4 -179.5(2) . . . . ?
F3 C58 C59 C60 -177.0(2) . . . . ?
C57 C58 C59 C60 1.9(3) . . . . ?
F4 C59 C60 F5 0.8(3) . . . . ?
C58 C59 C60 F5 179.3(2) . . . . ?
F4 C59 C60 C55 -177.5(2) . . . . ?
C58 C59 C60 C55 1.0(4) . . . . ?
C56 C55 C60 F5 177.4(2) . . . . ?
B C55 C60 F5 -0.1(3) . . . . ?
C56 C55 C60 C59 -4.4(3) . . . . ?
B C55 C60 C59 178.1(2) . . . . ?
C66 C61 C62 F6 177.26(19) . . . . ?
B C61 C62 F6 3.8(3) . . . . ?
C66 C61 C62 C63 -2.8(3) . . . . ?
B C61 C62 C63 -176.2(2) . . . . ?
F6 C62 C63 F7 1.4(3) . . . . ?
C61 C62 C63 F7 -178.5(2) . . . . ?
F6 C62 C63 C64 -178.3(2) . . . . ?
C61 C62 C63 C64 1.7(4) . . . . ?
F7 C63 C64 F8 -0.8(4) . . . . ?
C62 C63 C64 F8 178.9(2) . . . . ?
F7 C63 C64 C65 -179.4(2) . . . . ?
C62 C63 C64 C65 0.4(4) . . . . ?
F8 C64 C65 F9 -1.0(4) . . . . ?
C63 C64 C65 F9 177.5(2) . . . . ?
F8 C64 C65 C66 -179.7(2) . . . . ?
C63 C64 C65 C66 -1.2(4) . . . . ?
F9 C65 C66 F10 0.3(3) . . . . ?
C64 C65 C66 F10 179.0(2) . . . . ?
F9 C65 C66 C61 -178.7(2) . . . . ?
C64 C65 C66 C61 0.0(4) . . . . ?
C62 C61 C66 F10 -177.08(19) . . . . ?
B C61 C66 F10 -4.1(3) . . . . ?
C62 C61 C66 C65 1.9(3) . . . . ?
B C61 C66 C65 174.8(2) . . . . ?
C72 C67 C68 F11 -176.67(19) . . . . ?
B C67 C68 F11 -2.8(3) . . . . ?
C72 C67 C68 C69 3.1(3) . . . . ?
B C67 C68 C69 176.9(2) . . . . ?
F11 C68 C69 F12 -0.9(3) . . . . ?
C67 C68 C69 F12 179.3(2) . . . . ?
F11 C68 C69 C70 177.6(2) . . . . ?
C67 C68 C69 C70 -2.2(4) . . . . ?
F12 C69 C70 F13 -0.9(3) . . . . ?
C68 C69 C70 F13 -179.4(2) . . . . ?
F12 C69 C70 C71 178.2(2) . . . . ?
C68 C69 C70 C71 -0.3(3) . . . . ?
F13 C70 C71 F14 0.7(3) . . . . ?
C69 C70 C71 F14 -178.4(2) . . . . ?
F13 C70 C71 C72 -179.4(2) . . . . ?
C69 C70 C71 C72 1.5(4) . . . . ?
F14 C71 C72 F15 0.6(3) . . . . ?
C70 C71 C72 F15 -179.2(2) . . . . ?
F14 C71 C72 C67 179.5(2) . . . . ?
C70 C71 C72 C67 -0.3(4) . . . . ?
C68 C67 C72 F15 177.0(2) . . . . ?
B C67 C72 F15 3.9(4) . . . . ?
C68 C67 C72 C71 -1.8(3) . . . . ?
B C67 C72 C71 -174.9(2) . . . . ?
C78 C73 C74 F16 176.55(18) . . . . ?
B C73 C74 F16 -0.1(3) . . . . ?
C78 C73 C74 C75 -3.4(3) . . . . ?
B C73 C74 C75 180.0(2) . . . . ?
F16 C74 C75 F17 0.9(3) . . . . ?
C73 C74 C75 F17 -179.20(19) . . . . ?
F16 C74 C75 C76 -179.82(19) . . . . ?
C73 C74 C75 C76 0.1(3) . . . . ?
F17 C75 C76 F18 2.6(3) . . . . ?
C74 C75 C76 F18 -176.7(2) . . . . ?
F17 C75 C76 C77 -177.8(2) . . . . ?
C74 C75 C76 C77 2.9(3) . . . . ?
F18 C76 C77 F19 -1.7(3) . . . . ?
C75 C76 C77 F19 178.7(2) . . . . ?
F18 C76 C77 C78 177.3(2) . . . . ?
C75 C76 C77 C78 -2.3(3) . . . . ?
F19 C77 C78 F20 -0.8(3) . . . . ?
C76 C77 C78 F20 -179.8(2) . . . . ?
F19 C77 C78 C73 177.7(2) . . . . ?
C76 C77 C78 C73 -1.3(4) . . . . ?
C74 C73 C78 F20 -177.58(18) . . . . ?
B C73 C78 F20 -0.6(3) . . . . ?
C74 C73 C78 C77 4.0(3) . . . . ?
B C73 C78 C77 -179.0(2) . . . . ?
C79 C80 C81 C82 0.0(7) . . . . ?
C80 C81 C82 C83 2.5(7) . . . . ?
C72 C67 B C61 -129.6(2) . . . . ?
C68 C67 B C61 57.7(3) . . . . ?
C72 C67 B C55 -13.3(3) . . . . ?
C68 C67 B C55 174.0(2) . . . . ?
C72 C67 B C73 107.2(2) . . . . ?
C68 C67 B C73 -65.5(2) . . . . ?
C66 C61 B C67 19.3(3) . . . . ?
C62 C61 B C67 -168.15(19) . . . . ?
C66 C61 B C55 -103.1(2) . . . . ?
C62 C61 B C55 69.4(2) . . . . ?
C66 C61 B C73 134.9(2) . . . . ?
C62 C61 B C73 -52.5(3) . . . . ?
C56 C55 B C67 128.5(2) . . . . ?
C60 C55 B C67 -54.4(3) . . . . ?
C56 C55 B C61 -109.1(2) . . . . ?
C60 C55 B C61 68.0(2) . . . . ?
C56 C55 B C73 14.4(3) . . . . ?
C60 C55 B C73 -168.53(19) . . . . ?
C78 C73 B C67 -67.8(2) . . . . ?
C74 C73 B C67 108.7(2) . . . . ?
C78 C73 B C61 169.89(19) . . . . ?
C74 C73 B C61 -13.6(3) . . . . ?
C78 C73 B C55 53.4(3) . . . . ?
C74 C73 B C55 -130.1(2) . . . . ?
N2 C1 N1 C2 -0.7(2) . . . . ?
Si1 C1 N1 C2 176.01(16) . . . . ?
N2 C1 N1 C4 -179.14(19) . . . . ?
Si1 C1 N1 C4 -2.4(3) . . . . ?
C3 C2 N1 C1 0.8(3) . . . . ?
C3 C2 N1 C4 179.3(2) . . . . ?
C5 C4 N1 C1 86.8(3) . . . . ?
C9 C4 N1 C1 -96.1(3) . . . . ?
C5 C4 N1 C2 -91.4(3) . . . . ?
C9 C4 N1 C2 85.6(3) . . . . ?
N1 C1 N2 C3 0.3(2) . . . . ?
Si1 C1 N2 C3 -176.41(16) . . . . ?
N1 C1 N2 C16 179.00(18) . . . . ?
Si1 C1 N2 C16 2.3(3) . . . . ?
C2 C3 N2 C1 0.2(3) . . . . ?
C2 C3 N2 C16 -178.51(19) . . . . ?
C17 C16 N2 C1 92.2(3) . . . . ?
C21 C16 N2 C1 -91.3(3) . . . . ?
C17 C16 N2 C3 -89.4(3) . . . . ?
C21 C16 N2 C3 87.2(3) . . . . ?
N4 C28 N3 C29 1.7(2) . . . . ?
Si2 C28 N3 C29 172.86(16) . . . . ?
N4 C28 N3 C31 -173.24(19) . . . . ?
Si2 C28 N3 C31 -2.1(3) . . . . ?
C30 C29 N3 C28 -1.5(3) . . . . ?
C30 C29 N3 C31 173.3(2) . . . . ?
C36 C31 N3 C28 -101.6(3) . . . . ?
C32 C31 N3 C28 76.9(3) . . . . ?
C36 C31 N3 C29 84.3(3) . . . . ?
C32 C31 N3 C29 -97.2(3) . . . . ?
N3 C28 N4 C30 -1.3(2) . . . . ?
Si2 C28 N4 C30 -172.20(17) . . . . ?
N3 C28 N4 C43 164.85(19) . . . . ?
Si2 C28 N4 C43 -6.1(3) . . . . ?
C29 C30 N4 C28 0.4(3) . . . . ?
C29 C30 N4 C43 -165.2(2) . . . . ?
C44 C43 N4 C28 102.4(3) . . . . ?
C48 C43 N4 C28 -77.4(3) . . . . ?
C44 C43 N4 C30 -93.8(3) . . . . ?
C48 C43 N4 C30 86.4(3) . . . . ?
N1 C1 Si1 Si2 -95.33(18) . . . . ?
N2 C1 Si1 Si2 80.73(19) . . . . ?
N1 C1 Si1 I 89.87(18) . . . . ?
N2 C1 Si1 I -94.08(18) . . . . ?
N3 C28 Si2 Si1 101.18(18) . . . . ?
N4 C28 Si2 Si1 -89.57(19) . . . . ?
C1 Si1 Si2 C28 -178.46(10) . . . . ?
I Si1 Si2 C28 -6.70(9) . . . . ?
C81 C80 C79 F21 -178.5(5) . . . . ?
C81 C80 C79 C84 -2.0(6) . . . . ?
C83 C84 C79 F21 178.4(4) . . . . ?
C83 C84 C79 C80 1.3(6) . . . . ?
C81 C82 C83 C84 -3.2(8) . . . . ?
C79 C84 C83 C82 1.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.071

#END---------------------------------------------------------------------------
