# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1547818'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_formula_moiety         'C38 H49 N4 Si Te, Cl'
_chemical_formula_sum            'C38 H49 Cl N4 Si Te'
_chemical_formula_weight         752.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   18.19020(15)
_cell_length_b                   11.67686(9)
_cell_length_c                   17.23519(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.6576(7)
_cell_angle_gamma                90
_cell_volume                     3656.89(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13055
_cell_measurement_theta_min      3.7850
_cell_measurement_theta_max      73.5440

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    7.640
_exptl_absorpt_correction_T_min  0.33690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5435

# number of measured reflections (redundant set)
_diffrn_reflns_number            25394
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         73.71
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_orient_matrix_UB_11      -0.0788319000
_diffrn_orient_matrix_UB_12      -0.0473848000
_diffrn_orient_matrix_UB_13      0.0029782000
_diffrn_orient_matrix_UB_21      -0.0160347000
_diffrn_orient_matrix_UB_22      0.0381777000
_diffrn_orient_matrix_UB_23      -0.0846709000
_diffrn_orient_matrix_UB_31      0.0267039000
_diffrn_orient_matrix_UB_32      -0.1170940000
_diffrn_orient_matrix_UB_33      -0.0287999000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   73.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   46.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00  139.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega   78.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393   30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -94.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
  9 omega   52.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega   48.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472 -125.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega   50.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00  140.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -15.0000 -150.0000 111

#__ type_ start__ end____ width___ exp.time_
 13 omega   80.00  151.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393   30.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -100.0000  -41.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   18.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472   38.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 17 omega    3.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472 -125.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 18 omega   33.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega    3.00   48.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472  -57.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 20 omega  -26.00    0.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472  -57.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  -27.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.7472  -38.0000  120.0000 93

;
_diffrn_measurement_method       'ω scans'

# number of unique reflections
_reflns_number_total             7279
# number of observed reflections (> n sig(I))
_reflns_number_gt                6685
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0436P)²+1.6767P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7279
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.071

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te Uani 0.67433(2) 0.52996(2) 0.45453(2) 1.000 0.0240(1) d . . .
Cl1 Cl Uani 0.93972(3) 0.97159(5) 0.15774(3) 1.000 0.0282(2) d . . .
Si1 Si Uani 0.72620(3) 0.58011(4) 0.33398(3) 1.000 0.0156(2) d . . .
N1 N Uani 0.86803(10) 0.63400(15) 0.41194(11) 1.000 0.0189(5) d . . .
N2 N Uani 0.83301(10) 0.77774(14) 0.34094(10) 1.000 0.0172(5) d . . .
N3 N Uani 0.74625(10) 0.33894(15) 0.28807(12) 1.000 0.0221(5) d . . .
N4 N Uani 0.83950(10) 0.43976(15) 0.25790(11) 1.000 0.0198(5) d . . .
C1 C Uani 0.66927(11) 0.66602(17) 0.25820(12) 1.000 0.0164(6) d . . .
C2 C Uani 0.61994(11) 0.75168(17) 0.28339(12) 1.000 0.0168(6) d . . .
C3 C Uani 0.59498(13) 0.83710(18) 0.23151(13) 1.000 0.0229(6) d . . .
C4 C Uani 0.61547(14) 0.84046(19) 0.15557(14) 1.000 0.0263(7) d . . .
C5 C Uani 0.65722(13) 0.75103(19) 0.12793(13) 1.000 0.0228(6) d . . .
C6 C Uani 0.68250(12) 0.66348(17) 0.17682(12) 1.000 0.0180(6) d . . .
C7 C Uani 0.58296(12) 0.75739(17) 0.35984(12) 1.000 0.0177(6) d . . .
C8 C Uani 0.52085(12) 0.68911(18) 0.36990(14) 1.000 0.0215(6) d . . .
C9 C Uani 0.48093(13) 0.70160(19) 0.43626(14) 1.000 0.0249(7) d . . .
C10 C Uani 0.49863(13) 0.7850(2) 0.49175(14) 1.000 0.0256(7) d . . .
C11 C Uani 0.55822(13) 0.8554(2) 0.47922(13) 1.000 0.0239(6) d . . .
C12 C Uani 0.60120(12) 0.84291(18) 0.41504(13) 1.000 0.0200(6) d . . .
C13 C Uani 0.49639(14) 0.5998(2) 0.31117(16) 1.000 0.0299(7) d . . .
C14 C Uani 0.45347(15) 0.7988(3) 0.56246(16) 1.000 0.0370(8) d . . .
C15 C Uani 0.66723(13) 0.9190(2) 0.40759(14) 1.000 0.0269(7) d . . .
C16 C Uani 0.71703(12) 0.56453(18) 0.13605(12) 1.000 0.0190(6) d . . .
C17 C Uani 0.78079(13) 0.57683(19) 0.09493(13) 1.000 0.0222(6) d . . .
C18 C Uani 0.80830(13) 0.4813(2) 0.05594(14) 1.000 0.0265(7) d . . .
C19 C Uani 0.77241(14) 0.3764(2) 0.05440(15) 1.000 0.0288(7) d . . .
C20 C Uani 0.70600(14) 0.3689(2) 0.09099(15) 1.000 0.0276(7) d . . .
C21 C Uani 0.67724(13) 0.46061(18) 0.13119(14) 1.000 0.0222(7) d . . .
C22 C Uani 0.82126(14) 0.6892(2) 0.08860(15) 1.000 0.0295(7) d . . .
C23 C Uani 0.80425(17) 0.2736(3) 0.0143(2) 1.000 0.0446(9) d . . .
C24 C Uani 0.60239(14) 0.4502(2) 0.16450(15) 1.000 0.0276(7) d . . .
C25 C Uani 0.81427(12) 0.66880(17) 0.36020(12) 1.000 0.0183(6) d . . .
C26 C Uani 0.91928(12) 0.71974(19) 0.42605(13) 1.000 0.0214(6) d . . .
C27 C Uani 0.89667(12) 0.81113(18) 0.38236(13) 1.000 0.0205(6) d . . .
C28 C Uani 0.87776(14) 0.51952(19) 0.44652(14) 1.000 0.0250(7) d . . .
C29 C Uani 0.98515(13) 0.7032(2) 0.47954(14) 1.000 0.0281(7) d . . .
C30 C Uani 0.92714(13) 0.92945(19) 0.37585(14) 1.000 0.0259(7) d . . .
C31 C Uani 0.80022(12) 0.85168(18) 0.27977(13) 1.000 0.0217(6) d . . .
C32 C Uani 0.77187(12) 0.44813(17) 0.28717(13) 1.000 0.0177(6) d . . .
C33 C Uani 0.79738(14) 0.26436(19) 0.25927(16) 1.000 0.0299(7) d . . .
C34 C Uani 0.85632(14) 0.32703(19) 0.24102(15) 1.000 0.0263(7) d . . .
C35 C Uani 0.67525(13) 0.2979(2) 0.31329(16) 1.000 0.0288(7) d . . .
C36 C Uani 0.78270(18) 0.1394(2) 0.2503(2) 1.000 0.0517(12) d . . .
C37 C Uani 0.92716(14) 0.2922(2) 0.20831(17) 1.000 0.0350(8) d . . .
C38 C Uani 0.89095(13) 0.53267(18) 0.24100(14) 1.000 0.0227(7) d . . .
H3A H Uiso 0.56290 0.89460 0.24930 1.000 0.0280 c RU . .
H4A H Uiso 0.60130 0.90280 0.12270 1.000 0.0320 c RU . .
H5A H Uiso 0.66870 0.74970 0.07470 1.000 0.0270 c RU . .
H9A H Uiso 0.44050 0.65200 0.44390 1.000 0.0300 c RU . .
H11A H Uiso 0.57020 0.91430 0.51570 1.000 0.0290 c RU . .
H13A H Uiso 0.44450 0.58100 0.31780 1.000 0.0450 c RU . .
H13B H Uiso 0.52640 0.53070 0.31890 1.000 0.0450 c RU . .
H13C H Uiso 0.50230 0.62960 0.25870 1.000 0.0450 c RU . .
H14A H Uiso 0.41400 0.74160 0.56110 1.000 0.0550 c RU . .
H14B H Uiso 0.48510 0.78800 0.60950 1.000 0.0550 c RU . .
H14C H Uiso 0.43200 0.87570 0.56270 1.000 0.0550 c RU . .
H15A H Uiso 0.66770 0.97770 0.44820 1.000 0.0400 c RU . .
H15B H Uiso 0.66480 0.95590 0.35650 1.000 0.0400 c RU . .
H15C H Uiso 0.71220 0.87290 0.41320 1.000 0.0400 c RU . .
H18A H Uiso 0.85290 0.48880 0.02980 1.000 0.0320 c RU . .
H20A H Uiso 0.67940 0.29890 0.08840 1.000 0.0330 c RU . .
H22A H Uiso 0.81830 0.73180 0.13730 1.000 0.0440 c RU . .
H22B H Uiso 0.79880 0.73430 0.04580 1.000 0.0440 c RU . .
H22C H Uiso 0.87300 0.67420 0.07850 1.000 0.0440 c RU . .
H23A H Uiso 0.77140 0.20790 0.01930 1.000 0.0670 c RU . .
H23B H Uiso 0.80930 0.29100 -0.04080 1.000 0.0670 c RU . .
H23C H Uiso 0.85270 0.25550 0.03850 1.000 0.0670 c RU . .
H24A H Uiso 0.58150 0.37490 0.15150 1.000 0.0410 c RU . .
H24B H Uiso 0.57000 0.51020 0.14260 1.000 0.0410 c RU . .
H24C H Uiso 0.60700 0.45870 0.22110 1.000 0.0410 c RU . .
H28A H Uiso 0.83430 0.47260 0.43340 1.000 0.0370 c RU . .
H28B H Uiso 0.88410 0.52660 0.50310 1.000 0.0370 c RU . .
H28C H Uiso 0.92140 0.48310 0.42610 1.000 0.0370 c RU . .
H29A H Uiso 1.01070 0.77640 0.48720 1.000 0.0420 c RU . .
H29B H Uiso 1.01840 0.64760 0.45690 1.000 0.0420 c RU . .
H29C H Uiso 0.96960 0.67460 0.52970 1.000 0.0420 c RU . .
H30A H Uiso 0.97220 0.93620 0.40900 1.000 0.0390 c RU . .
H30B H Uiso 0.89080 0.98510 0.39250 1.000 0.0390 c RU . .
H30C H Uiso 0.93840 0.94460 0.32180 1.000 0.0390 c RU . .
H31A H Uiso 0.75890 0.81170 0.25320 1.000 0.0330 c RU . .
H31B H Uiso 0.83740 0.87010 0.24230 1.000 0.0330 c RU . .
H31C H Uiso 0.78250 0.92250 0.30300 1.000 0.0330 c RU . .
H35A H Uiso 0.64700 0.36240 0.33280 1.000 0.0430 c RU . .
H35B H Uiso 0.68330 0.24120 0.35470 1.000 0.0430 c RU . .
H35C H Uiso 0.64780 0.26250 0.26930 1.000 0.0430 c RU . .
H36A H Uiso 0.82650 0.10140 0.23150 1.000 0.0780 c RU . .
H36B H Uiso 0.74120 0.12780 0.21280 1.000 0.0780 c RU . .
H36C H Uiso 0.77070 0.10690 0.30060 1.000 0.0780 c RU . .
H37A H Uiso 0.92930 0.20850 0.20490 1.000 0.0520 c RU . .
H37B H Uiso 0.96820 0.31990 0.24210 1.000 0.0520 c RU . .
H37C H Uiso 0.93070 0.32520 0.15630 1.000 0.0520 c RU . .
H38A H Uiso 0.86470 0.60600 0.24000 1.000 0.0340 c RU . .
H38B H Uiso 0.91180 0.51910 0.19040 1.000 0.0340 c RU . .
H38C H Uiso 0.93070 0.53490 0.28140 1.000 0.0340 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Si1 2.3941(6) . . yes
Si1 C1 1.913(2) . . yes
Si1 C25 1.943(2) . . yes
Si1 C32 1.944(2) . . yes
N1 C25 1.355(3) . . yes
N1 C26 1.382(3) . . yes
N1 C28 1.471(3) . . yes
N2 C25 1.362(3) . . yes
N2 C27 1.388(3) . . yes
N2 C31 1.468(3) . . yes
N3 C32 1.358(3) . . yes
N3 C33 1.383(3) . . yes
N3 C35 1.462(3) . . yes
N4 C32 1.355(3) . . yes
N4 C34 1.385(3) . . yes
N4 C38 1.471(3) . . yes
C1 C2 1.425(3) . . no
C1 C6 1.434(3) . . no
C2 C3 1.401(3) . . no
C2 C7 1.508(3) . . no
C3 C4 1.378(3) . . no
C4 C5 1.388(3) . . no
C5 C6 1.390(3) . . no
C6 C16 1.505(3) . . no
C7 C8 1.400(3) . . no
C7 C12 1.408(3) . . no
C8 C9 1.391(3) . . no
C8 C13 1.506(3) . . no
C9 C10 1.392(3) . . no
C10 C11 1.385(3) . . no
C10 C14 1.510(4) . . no
C11 C12 1.392(3) . . no
C12 C15 1.504(3) . . no
C16 C17 1.394(3) . . no
C16 C21 1.413(3) . . no
C17 C18 1.406(3) . . no
C17 C22 1.511(3) . . no
C18 C19 1.388(3) . . no
C19 C20 1.391(4) . . no
C19 C23 1.514(4) . . no
C20 C21 1.391(3) . . no
C21 C24 1.507(3) . . no
C26 C27 1.359(3) . . no
C26 C29 1.490(3) . . no
C27 C30 1.495(3) . . no
C33 C34 1.347(3) . . no
C33 C36 1.490(3) . . no
C34 C37 1.487(4) . . no
C3 H3A 0.9500 . . no
C4 H4A 0.9500 . . no
C5 H5A 0.9500 . . no
C9 H9A 0.9500 . . no
C11 H11A 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18A 0.9500 . . no
C20 H20A 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Te1 Si1 C1 119.88(7) . . . yes
Te1 Si1 C25 106.40(7) . . . yes
Te1 Si1 C32 111.07(7) . . . yes
C1 Si1 C25 107.08(9) . . . yes
C1 Si1 C32 111.14(9) . . . yes
C25 Si1 C32 98.94(9) . . . yes
C25 N1 C26 111.04(18) . . . yes
C25 N1 C28 127.51(18) . . . yes
C26 N1 C28 121.31(19) . . . yes
C25 N2 C27 110.45(17) . . . yes
C25 N2 C31 128.79(18) . . . yes
C27 N2 C31 120.39(17) . . . yes
C32 N3 C33 110.51(18) . . . yes
C32 N3 C35 128.27(19) . . . yes
C33 N3 C35 121.21(18) . . . yes
C32 N4 C34 111.10(18) . . . yes
C32 N4 C38 128.15(18) . . . yes
C34 N4 C38 120.70(19) . . . yes
Si1 C1 C2 119.26(15) . . . yes
Si1 C1 C6 123.15(15) . . . yes
C2 C1 C6 116.68(18) . . . no
C1 C2 C3 119.69(19) . . . no
C1 C2 C7 127.58(18) . . . no
C3 C2 C7 112.43(18) . . . no
C2 C3 C4 122.2(2) . . . no
C3 C4 C5 118.7(2) . . . no
C4 C5 C6 121.1(2) . . . no
C1 C6 C5 120.80(19) . . . no
C1 C6 C16 124.41(18) . . . no
C5 C6 C16 114.54(18) . . . no
C2 C7 C8 118.56(19) . . . no
C2 C7 C12 121.39(19) . . . no
C8 C7 C12 119.1(2) . . . no
C7 C8 C9 119.8(2) . . . no
C7 C8 C13 121.7(2) . . . no
C9 C8 C13 118.4(2) . . . no
C8 C9 C10 121.7(2) . . . no
C9 C10 C11 117.8(2) . . . no
C9 C10 C14 120.8(2) . . . no
C11 C10 C14 121.4(2) . . . no
C10 C11 C12 122.3(2) . . . no
C7 C12 C11 119.2(2) . . . no
C7 C12 C15 121.7(2) . . . no
C11 C12 C15 119.1(2) . . . no
C6 C16 C17 122.23(19) . . . no
C6 C16 C21 117.59(19) . . . no
C17 C16 C21 119.6(2) . . . no
C16 C17 C18 119.0(2) . . . no
C16 C17 C22 123.1(2) . . . no
C18 C17 C22 118.0(2) . . . no
C17 C18 C19 122.1(2) . . . no
C18 C19 C20 117.7(2) . . . no
C18 C19 C23 121.3(2) . . . no
C20 C19 C23 121.1(2) . . . no
C19 C20 C21 122.1(2) . . . no
C16 C21 C20 119.2(2) . . . no
C16 C21 C24 121.1(2) . . . no
C20 C21 C24 119.7(2) . . . no
Si1 C25 N1 123.73(15) . . . yes
Si1 C25 N2 130.85(16) . . . yes
N1 C25 N2 105.03(18) . . . yes
N1 C26 C27 106.68(19) . . . yes
N1 C26 C29 122.11(19) . . . yes
C27 C26 C29 131.2(2) . . . no
N2 C27 C26 106.76(18) . . . yes
N2 C27 C30 121.64(19) . . . yes
C26 C27 C30 131.6(2) . . . no
Si1 C32 N3 125.89(16) . . . yes
Si1 C32 N4 128.67(15) . . . yes
N3 C32 N4 104.75(17) . . . yes
N3 C33 C34 107.3(2) . . . yes
N3 C33 C36 122.3(2) . . . yes
C34 C33 C36 130.4(2) . . . no
N4 C34 C33 106.3(2) . . . yes
N4 C34 C37 122.9(2) . . . yes
C33 C34 C37 130.8(2) . . . no
C2 C3 H3A 119.00 . . . no
C4 C3 H3A 119.00 . . . no
C3 C4 H4A 121.00 . . . no
C5 C4 H4A 121.00 . . . no
C4 C5 H5A 119.00 . . . no
C6 C5 H5A 119.00 . . . no
C8 C9 H9A 119.00 . . . no
C10 C9 H9A 119.00 . . . no
C10 C11 H11A 119.00 . . . no
C12 C11 H11A 119.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C10 C14 H14B 109.00 . . . no
C10 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 110.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18A 119.00 . . . no
C19 C18 H18A 119.00 . . . no
C19 C20 H20A 119.00 . . . no
C21 C20 H20A 119.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 110.00 . . . no
H22B C22 H22C 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23B 109.00 . . . no
C19 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 110.00 . . . no
H23B C23 H23C 110.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 110.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
N1 C28 H28A 110.00 . . . no
N1 C28 H28B 109.00 . . . no
N1 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 110.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
C26 C29 H29C 109.00 . . . no
H29A C29 H29B 110.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C27 C30 H30A 109.00 . . . no
C27 C30 H30B 109.00 . . . no
C27 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 109.00 . . . no
N2 C31 H31A 109.00 . . . no
N2 C31 H31B 109.00 . . . no
N2 C31 H31C 109.00 . . . no
H31A C31 H31B 110.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 110.00 . . . no
N3 C35 H35A 110.00 . . . no
N3 C35 H35B 110.00 . . . no
N3 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 110.00 . . . no
H36B C36 H36C 109.00 . . . no
C34 C37 H37A 109.00 . . . no
C34 C37 H37B 110.00 . . . no
C34 C37 H37C 110.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
N4 C38 H38A 110.00 . . . no
N4 C38 H38B 109.00 . . . no
N4 C38 H38C 110.00 . . . no
H38A C38 H38B 110.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no

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
Te1 Si1 C1 C2 35.58(18) . . . . no
Te1 Si1 C1 C6 -155.75(14) . . . . no
C25 Si1 C1 C2 -85.57(17) . . . . no
C25 Si1 C1 C6 83.11(18) . . . . no
C32 Si1 C1 C2 167.39(15) . . . . no
C32 Si1 C1 C6 -23.9(2) . . . . no
Te1 Si1 C25 N1 51.20(19) . . . . no
Te1 Si1 C25 N2 -120.51(19) . . . . no
C1 Si1 C25 N1 -179.48(17) . . . . no
C1 Si1 C25 N2 8.8(2) . . . . no
C32 Si1 C25 N1 -63.99(19) . . . . no
C32 Si1 C25 N2 124.3(2) . . . . no
Te1 Si1 C32 N3 37.5(2) . . . . no
Te1 Si1 C32 N4 -131.44(19) . . . . no
C1 Si1 C32 N3 -98.6(2) . . . . no
C1 Si1 C32 N4 92.4(2) . . . . no
C25 Si1 C32 N3 149.1(2) . . . . no
C25 Si1 C32 N4 -19.9(2) . . . . no
C26 N1 C25 Si1 -172.68(15) . . . . no
C26 N1 C25 N2 0.8(2) . . . . no
C28 N1 C25 Si1 11.8(3) . . . . no
C28 N1 C25 N2 -174.7(2) . . . . no
C25 N1 C26 C27 0.5(3) . . . . no
C25 N1 C26 C29 -178.7(2) . . . . no
C28 N1 C26 C27 176.3(2) . . . . no
C28 N1 C26 C29 -2.8(3) . . . . no
C27 N2 C25 Si1 171.03(16) . . . . no
C27 N2 C25 N1 -1.8(2) . . . . no
C31 N2 C25 Si1 -16.1(3) . . . . no
C31 N2 C25 N1 171.02(19) . . . . no
C25 N2 C27 C26 2.2(2) . . . . no
C25 N2 C27 C30 -176.4(2) . . . . no
C31 N2 C27 C26 -171.38(19) . . . . no
C31 N2 C27 C30 10.1(3) . . . . no
C33 N3 C32 Si1 -171.44(18) . . . . no
C33 N3 C32 N4 -0.3(3) . . . . no
C35 N3 C32 Si1 9.7(3) . . . . no
C35 N3 C32 N4 -179.2(2) . . . . no
C32 N3 C33 C34 0.9(3) . . . . no
C32 N3 C33 C36 -177.4(2) . . . . no
C35 N3 C33 C34 179.8(2) . . . . no
C35 N3 C33 C36 1.6(4) . . . . no
C34 N4 C32 Si1 170.47(18) . . . . no
C34 N4 C32 N3 -0.3(3) . . . . no
C38 N4 C32 Si1 -12.1(3) . . . . no
C38 N4 C32 N3 177.2(2) . . . . no
C32 N4 C34 C33 0.8(3) . . . . no
C32 N4 C34 C37 -179.9(2) . . . . no
C38 N4 C34 C33 -176.9(2) . . . . no
C38 N4 C34 C37 2.5(4) . . . . no
Si1 C1 C2 C3 160.90(16) . . . . no
Si1 C1 C2 C7 -25.9(3) . . . . no
C6 C1 C2 C3 -8.5(3) . . . . no
C6 C1 C2 C7 164.7(2) . . . . no
Si1 C1 C6 C5 -159.44(17) . . . . no
Si1 C1 C6 C16 26.7(3) . . . . no
C2 C1 C6 C5 9.5(3) . . . . no
C2 C1 C6 C16 -164.4(2) . . . . no
C1 C2 C3 C4 1.2(3) . . . . no
C7 C2 C3 C4 -173.0(2) . . . . no
C1 C2 C7 C8 -79.2(3) . . . . no
C1 C2 C7 C12 112.1(2) . . . . no
C3 C2 C7 C8 94.4(2) . . . . no
C3 C2 C7 C12 -74.3(3) . . . . no
C2 C3 C4 C5 5.5(4) . . . . no
C3 C4 C5 C6 -4.5(4) . . . . no
C4 C5 C6 C1 -3.2(3) . . . . no
C4 C5 C6 C16 171.3(2) . . . . no
C1 C6 C16 C17 -122.5(2) . . . . no
C1 C6 C16 C21 66.2(3) . . . . no
C5 C6 C16 C17 63.3(3) . . . . no
C5 C6 C16 C21 -108.0(2) . . . . no
C2 C7 C8 C9 -173.0(2) . . . . no
C2 C7 C8 C13 8.2(3) . . . . no
C12 C7 C8 C9 -4.0(3) . . . . no
C12 C7 C8 C13 177.2(2) . . . . no
C2 C7 C12 C11 170.4(2) . . . . no
C2 C7 C12 C15 -11.4(3) . . . . no
C8 C7 C12 C11 1.7(3) . . . . no
C8 C7 C12 C15 179.9(2) . . . . no
C7 C8 C9 C10 3.5(3) . . . . no
C13 C8 C9 C10 -177.7(2) . . . . no
C8 C9 C10 C11 -0.6(3) . . . . no
C8 C9 C10 C14 178.6(2) . . . . no
C9 C10 C11 C12 -1.9(4) . . . . no
C14 C10 C11 C12 179.0(2) . . . . no
C10 C11 C12 C7 1.3(3) . . . . no
C10 C11 C12 C15 -177.0(2) . . . . no
C6 C16 C17 C18 -177.7(2) . . . . no
C6 C16 C17 C22 0.9(3) . . . . no
C21 C16 C17 C18 -6.6(3) . . . . no
C21 C16 C17 C22 172.0(2) . . . . no
C6 C16 C21 C20 177.2(2) . . . . no
C6 C16 C21 C24 1.0(3) . . . . no
C17 C16 C21 C20 5.7(3) . . . . no
C17 C16 C21 C24 -170.5(2) . . . . no
C16 C17 C18 C19 2.7(4) . . . . no
C22 C17 C18 C19 -176.0(2) . . . . no
C17 C18 C19 C20 2.1(4) . . . . no
C17 C18 C19 C23 -178.0(2) . . . . no
C18 C19 C20 C21 -3.0(4) . . . . no
C23 C19 C20 C21 177.1(3) . . . . no
C19 C20 C21 C16 -0.8(4) . . . . no
C19 C20 C21 C24 175.4(2) . . . . no
N1 C26 C27 N2 -1.6(2) . . . . no
N1 C26 C27 C30 176.8(2) . . . . no
C29 C26 C27 N2 177.5(2) . . . . no
C29 C26 C27 C30 -4.2(4) . . . . no
N3 C33 C34 N4 -1.0(3) . . . . no
N3 C33 C34 C37 179.8(3) . . . . no
C36 C33 C34 N4 177.0(3) . . . . no
C36 C33 C34 C37 -2.2(5) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C28 H28B Cl1 0.9800 2.8100 3.762(2) 165.00 4_565 yes
C31 H31B Cl1 0.9800 2.6900 3.649(2) 166.00 . yes
C38 H38C Cl1 0.9800 2.6400 3.542(2) 153.00 2_745 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1547819'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_formula_moiety         'C38 H49 N4 Se Si, 3(C2 H3 N), Cl'
_chemical_formula_sum            'C44 H58 Cl N7 Se Si'
_chemical_formula_weight         827.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   15.2505(4)
_cell_length_b                   16.9089(4)
_cell_length_c                   17.7605(3)
_cell_angle_alpha                75.462(2)
_cell_angle_beta                 77.484(2)
_cell_angle_gamma                82.684(2)
_cell_volume                     4314.98(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    14403
_cell_measurement_theta_min      2.6190
_cell_measurement_theta_max      73.3350
_cell_special_details            
;
;

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_min  0.79294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      150.02(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5435
_diffrn_orient_matrix_UB_11      0.0848466000
_diffrn_orient_matrix_UB_12      0.0442220000
_diffrn_orient_matrix_UB_13      -0.0452527000
_diffrn_orient_matrix_UB_21      -0.0535900000
_diffrn_orient_matrix_UB_22      0.0833938000
_diffrn_orient_matrix_UB_23      0.0015547000
_diffrn_orient_matrix_UB_31      0.0264709000
_diffrn_orient_matrix_UB_32      -0.0014844000
_diffrn_orient_matrix_UB_33      0.0793004000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -45.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00  135.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   69.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7472 -125.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7472 -125.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -45.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -94.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
 11 omega   96.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   67.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -94.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   44.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393 -125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   29.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -94.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   34.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00  157.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393    0.0000  -30.0000 124

#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  157.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393   45.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 18 omega   33.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -45.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 19 omega  -66.00   20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7472   39.0000   75.0000 86

#__ type_ start__ end____ width___ exp.time_
 20 omega   30.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.4393  -30.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 21 omega  -38.00   -4.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7472  125.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00   -9.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7472  -19.0000 -120.0000 105

;
_diffrn_measurement_method       'ω scans'

# number of measured reflections (redundant set)
_diffrn_reflns_number            29348
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15234
# number of observed reflections (> n sig(I))
_reflns_number_gt                12998
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.0663P)²+3.7690P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         15234
_refine_ls_number_parameters     1007
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.070

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se Uani 0.37376(2) 0.35184(2) 0.89420(2) 1.000 0.0282(1) d . . .
Se2 Se Uani 0.10931(2) 0.31900(2) 0.45350(2) 1.000 0.0307(1) d . . .
Si1 Si Uani 0.35763(5) 0.29456(4) 0.80320(4) 1.000 0.0228(2) d . . .
Si2 Si Uani 0.15544(5) 0.27099(4) 0.34886(4) 1.000 0.0229(2) d . . .
N1 N Uani 0.23429(15) 0.15543(14) 0.85708(14) 1.000 0.0278(7) d . . .
N2 N Uani 0.35433(15) 0.13208(14) 0.90716(13) 1.000 0.0273(7) d . . .
N3 N Uani 0.49055(15) 0.18492(14) 0.72085(13) 1.000 0.0270(7) d . . .
N4 N Uani 0.55189(16) 0.28874(14) 0.73103(15) 1.000 0.0312(7) d . . .
C1 C Uani 0.28130(17) 0.35082(16) 0.73115(15) 1.000 0.0248(8) d . . .
C2 C Uani 0.28970(18) 0.33921(16) 0.65285(16) 1.000 0.0262(8) d . . .
C3 C Uani 0.21706(19) 0.36102(18) 0.61375(16) 1.000 0.0307(8) d . . .
C4 C Uani 0.1372(2) 0.3965(2) 0.64827(17) 1.000 0.0359(9) d . . .
C5 C Uani 0.13142(19) 0.41765(19) 0.71948(17) 1.000 0.0325(9) d . . .
C6 C Uani 0.20267(18) 0.39741(17) 0.76095(16) 1.000 0.0264(8) d . . .
C7 C Uani 0.37598(19) 0.31184(17) 0.60339(15) 1.000 0.0272(8) d . . .
C8 C Uani 0.44945(19) 0.36117(17) 0.58233(16) 1.000 0.0296(8) d . . .
C9 C Uani 0.5277(2) 0.33880(19) 0.53270(18) 1.000 0.0369(9) d . . .
C10 C Uani 0.5352(2) 0.2700(2) 0.50132(18) 1.000 0.0392(10) d . . .
C11 C Uani 0.4609(2) 0.22419(19) 0.51995(17) 1.000 0.0372(9) d . . .
C12 C Uani 0.3808(2) 0.24434(18) 0.56939(16) 1.000 0.0310(9) d . . .
C13 C Uani 0.4439(2) 0.44073(18) 0.60811(18) 1.000 0.0354(9) d . . .
C14 C Uani 0.6224(3) 0.2473(2) 0.4490(2) 1.000 0.0575(12) d . . .
C15 C Uani 0.3024(2) 0.19370(19) 0.58194(18) 1.000 0.0368(9) d . . .
C16 C Uani 0.18955(18) 0.43810(17) 0.82955(16) 1.000 0.0277(8) d . . .
C17 C Uani 0.22250(18) 0.51533(18) 0.81423(16) 1.000 0.0292(8) d . . .
C18 C Uani 0.20452(19) 0.55843(18) 0.87420(17) 1.000 0.0323(9) d . . .
C19 C Uani 0.1536(2) 0.52734(19) 0.94835(18) 1.000 0.0355(9) d . . .
C20 C Uani 0.1195(2) 0.45193(19) 0.96145(17) 1.000 0.0344(9) d . . .
C21 C Uani 0.13603(18) 0.40661(18) 0.90337(16) 1.000 0.0300(8) d . . .
C22 C Uani 0.2766(2) 0.5539(2) 0.73478(18) 1.000 0.0397(10) d . . .
C23 C Uani 0.1368(2) 0.5753(2) 1.0124(2) 1.000 0.0454(11) d . . .
C24 C Uani 0.0989(2) 0.3250(2) 0.92177(19) 1.000 0.0407(10) d . . .
C25 C Uani 0.31124(18) 0.18862(16) 0.85595(15) 1.000 0.0261(8) d . . .
C26 C Uani 0.2295(2) 0.07903(18) 0.90937(18) 1.000 0.0330(9) d . . .
C27 C Uani 0.3052(2) 0.06410(17) 0.93998(17) 1.000 0.0326(9) d . . .
C28 C Uani 0.1679(2) 0.18580(19) 0.80648(18) 1.000 0.0341(9) d . . .
C29 C Uani 0.1502(2) 0.0297(2) 0.9251(2) 1.000 0.0453(11) d . . .
C30 C Uani 0.3393(2) -0.00858(19) 0.9958(2) 1.000 0.0437(10) d . . .
C31 C Uani 0.44372(19) 0.13498(18) 0.92461(17) 1.000 0.0321(9) d . . .
C32 C Uani 0.47179(18) 0.25529(16) 0.74705(15) 1.000 0.0251(8) d . . .
C33 C Uani 0.5807(2) 0.17493(19) 0.68790(19) 1.000 0.0373(9) d . . .
C34 C Uani 0.6189(2) 0.2405(2) 0.6937(2) 1.000 0.0412(10) d . . .
C35 C Uani 0.42790(19) 0.12426(17) 0.72417(16) 1.000 0.0279(8) d . . .
C36 C Uani 0.6189(2) 0.1037(2) 0.6532(2) 1.000 0.0482(11) d . . .
C37 C Uani 0.7139(2) 0.2642(3) 0.6656(3) 1.000 0.0629(13) d . . .
C38 C Uani 0.5718(2) 0.36326(18) 0.75040(19) 1.000 0.0352(9) d . . .
N5 N Uani -0.02249(15) 0.21581(15) 0.35410(13) 1.000 0.0283(7) d . . .
N6 N Uani 0.08407(16) 0.13162(14) 0.31283(13) 1.000 0.0278(7) d . . .
N7 N Uani 0.23497(15) 0.11988(13) 0.43650(12) 1.000 0.0252(7) d . . .
N8 N Uani 0.33692(15) 0.17368(13) 0.33906(13) 1.000 0.0242(6) d . . .
C39 C Uani 0.20283(17) 0.34507(16) 0.25139(15) 1.000 0.0232(7) d . . .
C40 C Uani 0.25058(17) 0.41094(16) 0.25419(16) 1.000 0.0247(8) d . . .
C41 C Uani 0.30436(19) 0.45265(17) 0.18545(17) 1.000 0.0298(8) d . . .
C42 C Uani 0.31061(19) 0.43397(18) 0.11299(17) 1.000 0.0321(8) d . . .
C43 C Uani 0.25699(18) 0.37624(17) 0.10766(16) 1.000 0.0284(8) d . . .
C44 C Uani 0.20219(17) 0.33291(16) 0.17487(16) 1.000 0.0248(8) d . . .
C45 C Uani 0.24239(18) 0.44918(16) 0.32400(16) 1.000 0.0259(8) d . . .
C46 C Uani 0.30898(18) 0.43606(16) 0.37027(16) 1.000 0.0272(8) d . . .
C47 C Uani 0.2989(2) 0.47757(18) 0.43061(17) 1.000 0.0327(9) d . . .
C48 C Uani 0.2252(2) 0.53206(19) 0.44707(19) 1.000 0.0365(10) d . . .
C49 C Uani 0.1619(2) 0.54700(18) 0.39847(19) 1.000 0.0372(9) d . . .
C50 C Uani 0.16952(19) 0.50712(17) 0.33729(18) 1.000 0.0307(8) d . . .
C51 C Uani 0.3889(2) 0.37583(19) 0.35814(19) 1.000 0.0356(9) d . . .
C52 C Uani 0.2142(3) 0.5746(2) 0.5140(2) 1.000 0.0494(12) d . . .
C53 C Uani 0.0959(2) 0.5237(2) 0.2898(2) 1.000 0.0403(10) d . . .
C54 C Uani 0.13883(18) 0.28125(17) 0.15779(15) 1.000 0.0265(8) d . . .
C55 C Uani 0.04605(18) 0.30635(18) 0.16936(16) 1.000 0.0290(8) d . . .
C56 C Uani -0.0128(2) 0.2615(2) 0.15089(18) 1.000 0.0372(9) d . . .
C57 C Uani 0.0171(2) 0.1925(2) 0.11998(19) 1.000 0.0402(10) d . . .
C58 C Uani 0.1081(2) 0.17203(19) 0.10433(17) 1.000 0.0369(9) d . . .
C59 C Uani 0.17043(19) 0.21552(18) 0.12143(16) 1.000 0.0299(8) d . . .
C60 C Uani 0.0107(2) 0.38406(19) 0.19696(18) 1.000 0.0345(9) d . . .
C61 C Uani -0.0492(3) 0.1436(3) 0.1026(3) 1.000 0.0631(17) d . . .
C62 C Uani 0.2695(2) 0.19091(19) 0.09849(18) 1.000 0.0369(9) d . . .
C63 C Uani 0.06861(17) 0.20412(16) 0.33499(15) 1.000 0.0250(8) d . . .
C64 C Uani -0.06320(19) 0.15296(19) 0.34231(16) 1.000 0.0327(9) d . . .
C65 C Uani 0.0035(2) 0.09934(18) 0.31736(17) 1.000 0.0334(9) d . . .
C66 C Uani -0.07639(19) 0.28246(19) 0.38642(18) 1.000 0.0355(9) d . . .
C67 C Uani -0.1624(2) 0.1518(2) 0.3551(2) 1.000 0.0432(10) d . . .
C68 C Uani 0.0006(2) 0.0191(2) 0.2982(2) 1.000 0.0436(11) d . . .
C69 C Uani 0.1705(2) 0.08902(18) 0.28635(17) 1.000 0.0325(9) d . . .
C70 C Uani 0.24885(18) 0.18402(16) 0.37297(15) 1.000 0.0253(8) d . . .
C71 C Uani 0.31354(19) 0.07043(16) 0.44296(16) 1.000 0.0274(8) d . . .
C72 C Uani 0.37795(19) 0.10419(16) 0.38227(16) 1.000 0.0268(8) d . . .
C73 C Uani 0.1491(2) 0.09903(18) 0.49129(16) 1.000 0.0322(8) d . . .
C74 C Uani 0.3173(2) -0.00587(18) 0.50683(17) 1.000 0.0350(9) d . . .
C75 C Uani 0.47517(19) 0.07871(18) 0.35843(18) 1.000 0.0331(9) d . . .
C76 C Uani 0.38594(18) 0.21942(17) 0.26322(16) 1.000 0.0278(8) d . . .
N9 N Uani 0.3957(4) 0.6175(3) 0.0477(3) 1.000 0.0986(19) d . . .
C77 C Uani 0.4271(3) 0.6770(3) 0.0100(3) 1.000 0.0665(17) d . . .
C78 C Uani 0.4664(3) 0.7504(2) -0.0371(2) 1.000 0.0612(14) d . . .
Cl1 Cl Uani 0.45640(6) 0.04851(5) 0.15758(5) 1.000 0.0429(3) d . . .
N10 N Uani 0.2156(4) 0.8080(4) 0.0075(3) 1.000 0.120(2) d . . .
C79 C Uani 0.2017(4) 0.7572(3) 0.0650(3) 1.000 0.0802(19) d . . .
C80 C Uani 0.1834(4) 0.6938(3) 0.1346(3) 1.000 0.0799(19) d . . .
Cl2 Cl Uani 0.85557(5) 0.10676(5) 0.56189(4) 1.000 0.0402(2) d . . .
N11 N Uani 0.3450(3) 0.8097(3) 0.1363(3) 1.000 0.0864(17) d . . .
C81 C Uani 0.3042(3) 0.8628(3) 0.1653(3) 1.000 0.0705(17) d . . .
C82 C Uani 0.2533(3) 0.9278(3) 0.1994(3) 1.000 0.0683(17) d . . .
N12 N Uani 0.0452(4) 0.8494(4) 0.2030(3) 1.000 0.109(2) d . . .
C83 C Uani 0.0335(3) 0.8179(3) 0.2706(3) 1.000 0.0722(18) d . . .
C84 C Uani 0.0190(4) 0.7839(3) 0.3536(3) 1.000 0.0826(19) d . . .
N13 N Uani 0.7455(3) -0.0062(2) 0.2802(2) 1.000 0.0613(11) d . . .
C85 C Uani 0.7117(2) 0.0440(2) 0.2364(2) 1.000 0.0463(11) d . . .
C86 C Uani 0.6704(3) 0.1068(2) 0.1798(2) 1.000 0.0556(12) d . . .
N14 N Uani 0.5946(3) 0.2992(2) 0.2179(3) 1.000 0.0739(14) d . . .
C87 C Uani 0.5790(3) 0.3621(3) 0.1790(3) 1.000 0.0566(14) d . . .
C88 C Uani 0.5601(3) 0.4425(3) 0.1319(3) 1.000 0.0738(19) d . . .
H3 H Uiso 0.22280 0.35120 0.56250 1.000 0.0370 c RU . .
H4 H Uiso 0.08640 0.40640 0.62330 1.000 0.0430 c RU . .
H5 H Uiso 0.07800 0.44650 0.74080 1.000 0.0390 c RU . .
H9 H Uiso 0.57750 0.37150 0.51980 1.000 0.0440 c RU . .
H11 H Uiso 0.46460 0.17750 0.49840 1.000 0.0450 c RU . .
H13A H Uiso 0.49920 0.46840 0.58340 1.000 0.0530 c RU . .
H13B H Uiso 0.43690 0.42920 0.66590 1.000 0.0530 c RU . .
H13C H Uiso 0.39200 0.47610 0.59180 1.000 0.0530 c RU . .
H14A H Uiso 0.61240 0.20570 0.42270 1.000 0.0860 c RU . .
H14B H Uiso 0.66820 0.22540 0.48150 1.000 0.0860 c RU . .
H14C H Uiso 0.64300 0.29610 0.40900 1.000 0.0860 c RU . .
H15A H Uiso 0.32480 0.13760 0.57830 1.000 0.0550 c RU . .
H15B H Uiso 0.26620 0.21750 0.54120 1.000 0.0550 c RU . .
H15C H Uiso 0.26510 0.19300 0.63450 1.000 0.0550 c RU . .
H18 H Uiso 0.22780 0.61040 0.86390 1.000 0.0390 c RU . .
H20 H Uiso 0.08360 0.43030 1.01160 1.000 0.0410 c RU . .
H22A H Uiso 0.28030 0.61220 0.73160 1.000 0.0600 c RU . .
H22B H Uiso 0.24720 0.54830 0.69270 1.000 0.0600 c RU . .
H22C H Uiso 0.33740 0.52640 0.72840 1.000 0.0600 c RU . .
H23A H Uiso 0.08090 0.55990 1.04970 1.000 0.0680 c RU . .
H23B H Uiso 0.13150 0.63410 0.98800 1.000 0.0680 c RU . .
H23C H Uiso 0.18720 0.56300 1.04060 1.000 0.0680 c RU . .
H24A H Uiso 0.05760 0.31660 0.97320 1.000 0.0610 c RU . .
H24B H Uiso 0.14840 0.28190 0.92360 1.000 0.0610 c RU . .
H24C H Uiso 0.06630 0.32290 0.88050 1.000 0.0610 c RU . .
H28A H Uiso 0.10740 0.18550 0.83930 1.000 0.0510 c RU . .
H28B H Uiso 0.17240 0.15040 0.76950 1.000 0.0510 c RU . .
H28C H Uiso 0.17940 0.24190 0.77660 1.000 0.0510 c RU . .
H29A H Uiso 0.16150 -0.02340 0.96070 1.000 0.0680 c RU . .
H29B H Uiso 0.14060 0.02120 0.87500 1.000 0.0680 c RU . .
H29C H Uiso 0.09650 0.05910 0.94990 1.000 0.0680 c RU . .
H30A H Uiso 0.29450 -0.04940 1.01350 1.000 0.0650 c RU . .
H30B H Uiso 0.35010 0.00820 1.04180 1.000 0.0650 c RU . .
H30C H Uiso 0.39570 -0.03240 0.96890 1.000 0.0650 c RU . .
H31A H Uiso 0.44080 0.11810 0.98200 1.000 0.0480 c RU . .
H31B H Uiso 0.46250 0.19100 0.90500 1.000 0.0480 c RU . .
H31C H Uiso 0.48740 0.09780 0.89840 1.000 0.0480 c RU . .
H35A H Uiso 0.44350 0.10420 0.67540 1.000 0.0420 c RU . .
H35B H Uiso 0.36620 0.14990 0.72950 1.000 0.0420 c RU . .
H35C H Uiso 0.43220 0.07830 0.76980 1.000 0.0420 c RU . .
H36A H Uiso 0.68300 0.10940 0.63050 1.000 0.0720 c RU . .
H36B H Uiso 0.58690 0.10170 0.61150 1.000 0.0720 c RU . .
H36C H Uiso 0.61210 0.05300 0.69470 1.000 0.0720 c RU . .
H37A H Uiso 0.74740 0.22900 0.63110 1.000 0.0940 c RU . .
H37B H Uiso 0.74260 0.25770 0.71130 1.000 0.0940 c RU . .
H37C H Uiso 0.71380 0.32150 0.63580 1.000 0.0940 c RU . .
H38A H Uiso 0.60510 0.39830 0.70290 1.000 0.0530 c RU . .
H38B H Uiso 0.60830 0.34820 0.79170 1.000 0.0530 c RU . .
H38C H Uiso 0.51530 0.39300 0.76950 1.000 0.0530 c RU . .
H41 H Uiso 0.33770 0.49520 0.18850 1.000 0.0360 c RU . .
H42 H Uiso 0.35100 0.46030 0.06760 1.000 0.0390 c RU . .
H43 H Uiso 0.25750 0.36590 0.05740 1.000 0.0340 c RU . .
H47 H Uiso 0.34420 0.46820 0.46170 1.000 0.0390 c RU . .
H49 H Uiso 0.11190 0.58550 0.40720 1.000 0.0450 c RU . .
H51A H Uiso 0.43490 0.38500 0.38520 1.000 0.0530 c RU . .
H51B H Uiso 0.41370 0.38310 0.30130 1.000 0.0530 c RU . .
H51C H Uiso 0.37020 0.32000 0.38000 1.000 0.0530 c RU . .
H52A H Uiso 0.15410 0.56710 0.54710 1.000 0.0740 c RU . .
H52B H Uiso 0.22130 0.63320 0.49220 1.000 0.0740 c RU . .
H52C H Uiso 0.26000 0.55110 0.54610 1.000 0.0740 c RU . .
H53A H Uiso 0.06500 0.57780 0.29200 1.000 0.0610 c RU . .
H53B H Uiso 0.05270 0.48160 0.31190 1.000 0.0610 c RU . .
H53C H Uiso 0.12210 0.52250 0.23460 1.000 0.0610 c RU . .
H56 H Uiso -0.07530 0.27810 0.15950 1.000 0.0450 c RU . .
H58 H Uiso 0.12950 0.12670 0.08100 1.000 0.0440 c RU . .
H60A H Uiso -0.05420 0.39350 0.19790 1.000 0.0520 c RU . .
H60B H Uiso 0.04140 0.43040 0.16050 1.000 0.0520 c RU . .
H60C H Uiso 0.02210 0.37860 0.25030 1.000 0.0520 c RU . .
H61A H Uiso -0.01930 0.09090 0.09400 1.000 0.0950 c RU . .
H61B H Uiso -0.07170 0.17410 0.05500 1.000 0.0950 c RU . .
H61C H Uiso -0.09980 0.13400 0.14770 1.000 0.0950 c RU . .
H62A H Uiso 0.27780 0.13230 0.09930 1.000 0.0550 c RU . .
H62B H Uiso 0.30200 0.20200 0.13620 1.000 0.0550 c RU . .
H62C H Uiso 0.29310 0.22250 0.04510 1.000 0.0550 c RU . .
H66A H Uiso -0.11980 0.30890 0.35260 1.000 0.0530 c RU . .
H66B H Uiso -0.03650 0.32290 0.38810 1.000 0.0530 c RU . .
H66C H Uiso -0.10880 0.26010 0.44020 1.000 0.0530 c RU . .
H67A H Uiso -0.17730 0.10240 0.34270 1.000 0.0650 c RU . .
H67B H Uiso -0.18690 0.20050 0.32050 1.000 0.0650 c RU . .
H67C H Uiso -0.18870 0.15190 0.41060 1.000 0.0650 c RU . .
H68A H Uiso -0.06210 0.00560 0.30800 1.000 0.0650 c RU . .
H68B H Uiso 0.03440 -0.02360 0.33150 1.000 0.0650 c RU . .
H68C H Uiso 0.02770 0.02240 0.24220 1.000 0.0650 c RU . .
H69A H Uiso 0.16690 0.06760 0.24080 1.000 0.0490 c RU . .
H69B H Uiso 0.18470 0.04360 0.32960 1.000 0.0490 c RU . .
H69C H Uiso 0.21780 0.12740 0.27090 1.000 0.0490 c RU . .
H73A H Uiso 0.15790 0.08810 0.54610 1.000 0.0480 c RU . .
H73B H Uiso 0.12880 0.05020 0.48200 1.000 0.0480 c RU . .
H73C H Uiso 0.10350 0.14500 0.48210 1.000 0.0480 c RU . .
H74A H Uiso 0.37950 -0.03010 0.50320 1.000 0.0520 c RU . .
H74B H Uiso 0.27880 -0.04510 0.50050 1.000 0.0520 c RU . .
H74C H Uiso 0.29590 0.00750 0.55870 1.000 0.0520 c RU . .
H75A H Uiso 0.49180 0.02940 0.39680 1.000 0.0500 c RU . .
H75B H Uiso 0.51160 0.12300 0.35710 1.000 0.0500 c RU . .
H75C H Uiso 0.48600 0.06700 0.30570 1.000 0.0500 c RU . .
H76A H Uiso 0.44010 0.23880 0.27180 1.000 0.0420 c RU . .
H76B H Uiso 0.34710 0.26650 0.24130 1.000 0.0420 c RU . .
H76C H Uiso 0.40330 0.18350 0.22600 1.000 0.0420 c RU . .
H78A H Uiso 0.53060 0.74600 -0.03510 1.000 0.0920 c RU . .
H78B H Uiso 0.43610 0.79740 -0.01620 1.000 0.0920 c RU . .
H78C H Uiso 0.45930 0.75810 -0.09200 1.000 0.0920 c RU . .
H80A H Uiso 0.12360 0.67540 0.13980 1.000 0.1200 c RU . .
H80B H Uiso 0.18530 0.71450 0.18100 1.000 0.1200 c RU . .
H80C H Uiso 0.22890 0.64760 0.13120 1.000 0.1200 c RU . .
H82A H Uiso 0.29090 0.97370 0.18900 1.000 0.1030 c RU . .
H82B H Uiso 0.23460 0.90730 0.25680 1.000 0.1030 c RU . .
H82C H Uiso 0.19980 0.94630 0.17560 1.000 0.1030 c RU . .
H84A H Uiso 0.05240 0.81270 0.37840 1.000 0.1240 c RU . .
H84B H Uiso 0.04010 0.72570 0.36350 1.000 0.1240 c RU . .
H84C H Uiso -0.04540 0.78980 0.37610 1.000 0.1240 c RU . .
H86A H Uiso 0.65680 0.15740 0.19900 1.000 0.0830 c RU . .
H86B H Uiso 0.61460 0.08830 0.17370 1.000 0.0830 c RU . .
H86C H Uiso 0.71200 0.11720 0.12850 1.000 0.0830 c RU . .
H88A H Uiso 0.58360 0.44350 0.07570 1.000 0.1110 c RU . .
H88B H Uiso 0.58910 0.48270 0.14760 1.000 0.1110 c RU . .
H88C H Uiso 0.49490 0.45620 0.14010 1.000 0.1110 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Si1 2.1517(8) . . yes
Se2 Si2 2.1571(8) . . yes
Si1 C1 1.911(3) . . yes
Si1 C25 1.944(3) . . yes
Si1 C32 1.937(3) . . yes
Si2 C63 1.938(3) . . yes
Si2 C70 1.947(3) . . yes
Si2 C39 1.920(3) . . yes
N1 C28 1.458(4) . . yes
N1 C26 1.389(4) . . yes
N1 C25 1.358(4) . . yes
N2 C27 1.384(4) . . yes
N2 C31 1.471(4) . . yes
N2 C25 1.355(4) . . yes
N3 C32 1.359(4) . . yes
N3 C33 1.380(4) . . yes
N3 C35 1.471(4) . . yes
N4 C32 1.356(4) . . yes
N4 C34 1.384(4) . . yes
N4 C38 1.469(4) . . yes
C1 C6 1.426(4) . . no
C1 C2 1.429(4) . . no
C2 C3 1.395(4) . . no
C2 C7 1.505(4) . . no
C3 C4 1.376(4) . . no
C4 C5 1.381(4) . . no
C5 C6 1.402(4) . . no
C6 C16 1.509(4) . . no
C7 C12 1.407(4) . . no
C7 C8 1.411(4) . . no
C8 C9 1.393(4) . . no
C8 C13 1.513(4) . . no
C9 C10 1.393(5) . . no
C10 C11 1.388(5) . . no
C10 C14 1.514(5) . . no
C11 C12 1.400(4) . . no
C12 C15 1.504(4) . . no
C16 C17 1.401(4) . . no
C16 C21 1.402(4) . . no
C17 C18 1.398(4) . . no
C17 C22 1.506(4) . . no
C18 C19 1.388(4) . . no
C19 C20 1.385(5) . . no
C19 C23 1.517(5) . . no
C20 C21 1.396(4) . . no
C21 C24 1.491(5) . . no
C26 C27 1.349(4) . . no
C26 C29 1.493(5) . . no
C27 C30 1.488(4) . . no
C33 C34 1.352(5) . . no
C33 C36 1.486(5) . . no
C34 C37 1.498(5) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
N5 C63 1.358(4) . . yes
N5 C64 1.377(4) . . yes
N5 C66 1.470(4) . . yes
N6 C63 1.357(4) . . yes
N6 C65 1.386(4) . . yes
N6 C69 1.462(4) . . yes
N7 C70 1.355(3) . . yes
N7 C71 1.380(4) . . yes
N7 C73 1.476(4) . . yes
N8 C70 1.356(4) . . yes
N8 C72 1.389(4) . . yes
N8 C76 1.469(4) . . yes
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C39 C40 1.423(4) . . no
C39 C44 1.427(4) . . no
C40 C41 1.393(4) . . no
C40 C45 1.512(4) . . no
C41 C42 1.381(4) . . no
C42 C43 1.383(4) . . no
C43 C44 1.395(4) . . no
C44 C54 1.505(4) . . no
C45 C46 1.403(4) . . no
C45 C50 1.406(4) . . no
C46 C47 1.394(4) . . no
C46 C51 1.500(4) . . no
C47 C48 1.388(4) . . no
C48 C49 1.389(4) . . no
C48 C52 1.507(5) . . no
C49 C50 1.394(4) . . no
C50 C53 1.504(4) . . no
C54 C55 1.410(4) . . no
C54 C59 1.405(4) . . no
C55 C56 1.384(4) . . no
C55 C60 1.512(4) . . no
C56 C57 1.396(5) . . no
C57 C58 1.372(4) . . no
C57 C61 1.509(6) . . no
C58 C59 1.397(4) . . no
C59 C62 1.510(4) . . no
C64 C65 1.351(4) . . no
C64 C67 1.482(4) . . no
C65 C68 1.487(5) . . no
C71 C72 1.352(4) . . no
C71 C74 1.493(4) . . no
C72 C75 1.490(4) . . no
N9 C77 1.156(7) . . yes
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C47 H47 0.9500 . . no
C49 H49 0.9500 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C51 H51A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C52 H52A 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53C 0.9800 . . no
C53 H53A 0.9800 . . no
C56 H56 0.9500 . . no
C58 H58 0.9500 . . no
C60 H60A 0.9800 . . no
C60 H60B 0.9800 . . no
C60 H60C 0.9800 . . no
C61 H61B 0.9800 . . no
C61 H61C 0.9800 . . no
C61 H61A 0.9800 . . no
C62 H62A 0.9800 . . no
C62 H62B 0.9800 . . no
C62 H62C 0.9800 . . no
C66 H66A 0.9800 . . no
C66 H66B 0.9800 . . no
C66 H66C 0.9800 . . no
C67 H67B 0.9800 . . no
C67 H67C 0.9800 . . no
C67 H67A 0.9800 . . no
C68 H68B 0.9800 . . no
C68 H68C 0.9800 . . no
C68 H68A 0.9800 . . no
C69 H69B 0.9800 . . no
C69 H69C 0.9800 . . no
C69 H69A 0.9800 . . no
C73 H73A 0.9800 . . no
C73 H73B 0.9800 . . no
C73 H73C 0.9800 . . no
C74 H74A 0.9800 . . no
C74 H74B 0.9800 . . no
C74 H74C 0.9800 . . no
C75 H75B 0.9800 . . no
C75 H75C 0.9800 . . no
C75 H75A 0.9800 . . no
C76 H76B 0.9800 . . no
C76 H76C 0.9800 . . no
C76 H76A 0.9800 . . no
C77 C78 1.432(6) . . no
N10 C79 1.157(8) . . yes
C78 H78B 0.9800 . . no
C78 H78C 0.9800 . . no
C78 H78A 0.9800 . . no
C79 C80 1.420(7) . . no
N11 C81 1.187(7) . . yes
C80 H80B 0.9800 . . no
C80 H80C 0.9800 . . no
C80 H80A 0.9800 . . no
C81 C82 1.446(7) . . no
N12 C83 1.169(7) . . yes
C82 H82B 0.9800 . . no
C82 H82C 0.9800 . . no
C82 H82A 0.9800 . . no
C83 C84 1.421(7) . . no
N13 C85 1.150(5) . . yes
C84 H84B 0.9800 . . no
C84 H84C 0.9800 . . no
C84 H84A 0.9800 . . no
C85 C86 1.450(5) . . no
N14 C87 1.142(7) . . yes
C86 H86B 0.9800 . . no
C86 H86C 0.9800 . . no
C86 H86A 0.9800 . . no
C87 C88 1.437(7) . . no
C88 H88A 0.9800 . . no
C88 H88B 0.9800 . . no
C88 H88C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Si1 C1 118.29(9) . . . yes
Se1 Si1 C25 107.17(8) . . . yes
Se1 Si1 C32 112.40(9) . . . yes
C1 Si1 C25 107.88(12) . . . yes
C1 Si1 C32 111.05(11) . . . yes
C25 Si1 C32 97.86(12) . . . yes
C63 Si2 C70 97.86(12) . . . yes
Se2 Si2 C63 111.81(8) . . . yes
Se2 Si2 C70 106.77(8) . . . yes
Se2 Si2 C39 118.23(9) . . . yes
C39 Si2 C70 108.01(12) . . . yes
C39 Si2 C63 111.94(11) . . . yes
C26 N1 C28 120.9(2) . . . yes
C25 N1 C28 128.4(2) . . . yes
C25 N1 C26 110.3(2) . . . yes
C27 N2 C31 121.4(2) . . . yes
C25 N2 C27 110.8(2) . . . yes
C25 N2 C31 127.7(2) . . . yes
C33 N3 C35 121.1(2) . . . yes
C32 N3 C33 111.0(2) . . . yes
C32 N3 C35 127.9(2) . . . yes
C32 N4 C34 110.2(2) . . . yes
C32 N4 C38 128.3(2) . . . yes
C34 N4 C38 121.5(3) . . . yes
Si1 C1 C2 124.2(2) . . . yes
C2 C1 C6 117.1(2) . . . no
Si1 C1 C6 117.99(19) . . . yes
C3 C2 C7 114.8(2) . . . no
C1 C2 C3 120.3(3) . . . no
C1 C2 C7 124.7(2) . . . no
C2 C3 C4 121.1(3) . . . no
C3 C4 C5 119.5(3) . . . no
C4 C5 C6 121.4(3) . . . no
C1 C6 C5 119.6(3) . . . no
C1 C6 C16 127.0(2) . . . no
C5 C6 C16 113.0(3) . . . no
C2 C7 C12 121.2(3) . . . no
C2 C7 C8 119.0(3) . . . no
C8 C7 C12 119.3(3) . . . no
C7 C8 C9 119.4(3) . . . no
C7 C8 C13 121.9(3) . . . no
C9 C8 C13 118.7(3) . . . no
C8 C9 C10 122.1(3) . . . no
C11 C10 C14 122.2(3) . . . no
C9 C10 C14 120.0(3) . . . no
C9 C10 C11 117.8(3) . . . no
C10 C11 C12 122.3(3) . . . no
C7 C12 C15 122.8(3) . . . no
C7 C12 C11 119.1(3) . . . no
C11 C12 C15 118.1(3) . . . no
C17 C16 C21 119.8(3) . . . no
C6 C16 C17 117.4(2) . . . no
C6 C16 C21 122.2(3) . . . no
C18 C17 C22 118.7(3) . . . no
C16 C17 C18 119.3(3) . . . no
C16 C17 C22 122.1(3) . . . no
C17 C18 C19 121.8(3) . . . no
C18 C19 C23 120.3(3) . . . no
C18 C19 C20 118.0(3) . . . no
C20 C19 C23 121.8(3) . . . no
C19 C20 C21 122.2(3) . . . no
C20 C21 C24 119.6(3) . . . no
C16 C21 C24 121.5(3) . . . no
C16 C21 C20 119.0(3) . . . no
N1 C25 N2 105.2(2) . . . yes
Si1 C25 N1 132.7(2) . . . yes
Si1 C25 N2 122.0(2) . . . yes
C27 C26 C29 131.0(3) . . . no
N1 C26 C27 107.0(3) . . . yes
N1 C26 C29 122.0(3) . . . yes
N2 C27 C26 106.8(3) . . . yes
C26 C27 C30 131.5(3) . . . no
N2 C27 C30 121.7(3) . . . yes
Si1 C32 N3 127.5(2) . . . yes
N3 C32 N4 105.0(2) . . . yes
Si1 C32 N4 127.3(2) . . . yes
C34 C33 C36 131.6(3) . . . no
N3 C33 C36 122.0(3) . . . yes
N3 C33 C34 106.3(3) . . . yes
C33 C34 C37 130.4(3) . . . no
N4 C34 C33 107.4(3) . . . yes
N4 C34 C37 122.2(3) . . . yes
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C5 C4 H4 120.00 . . . no
C3 C4 H4 120.00 . . . no
C63 N5 C64 111.0(2) . . . yes
C63 N5 C66 128.1(2) . . . yes
C64 N5 C66 120.9(2) . . . yes
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C65 N6 C69 121.1(2) . . . yes
C63 N6 C65 110.6(2) . . . yes
C63 N6 C69 128.4(2) . . . yes
C70 N7 C71 110.7(2) . . . yes
C70 N7 C73 127.5(2) . . . yes
C71 N7 C73 121.7(2) . . . yes
C70 N8 C72 110.3(2) . . . yes
C72 N8 C76 120.5(2) . . . yes
C70 N8 C76 128.8(2) . . . yes
C10 C9 H9 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C8 C13 H13B 110.00 . . . no
C8 C13 H13A 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C10 C14 H14C 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C10 C14 H14B 109.00 . . . no
H14B C14 H14C 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14A C14 H14B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
C12 C15 H15B 109.00 . . . no
H15B C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C21 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 110.00 . . . no
H22A C22 H22B 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23B 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 110.00 . . . no
C19 C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
C21 C24 H24A 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
H24A C24 H24B 110.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 110.00 . . . no
N1 C28 H28C 109.00 . . . no
N1 C28 H28A 109.00 . . . no
N1 C28 H28B 109.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
C26 C29 H29C 109.00 . . . no
H29A C29 H29B 110.00 . . . no
H29A C29 H29C 110.00 . . . no
H29B C29 H29C 110.00 . . . no
C27 C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
C27 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
C27 C30 H30A 109.00 . . . no
H30B C30 H30C 110.00 . . . no
N2 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
N2 C31 H31B 109.00 . . . no
H31B C31 H31C 109.00 . . . no
H31A C31 H31C 110.00 . . . no
N2 C31 H31A 109.00 . . . no
N3 C35 H35A 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
N3 C35 H35C 110.00 . . . no
N3 C35 H35B 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36A 109.00 . . . no
H36B C36 H36C 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C33 C36 H36C 110.00 . . . no
H36A C36 H36B 109.00 . . . no
C34 C37 H37B 110.00 . . . no
H37A C37 H37C 109.00 . . . no
C34 C37 H37C 109.00 . . . no
H37A C37 H37B 110.00 . . . no
C34 C37 H37A 109.00 . . . no
H37B C37 H37C 110.00 . . . no
N4 C38 H38C 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 110.00 . . . no
H38A C38 H38B 109.00 . . . no
N4 C38 H38A 110.00 . . . no
N4 C38 H38B 109.00 . . . no
Si2 C39 C40 118.90(19) . . . yes
Si2 C39 C44 123.7(2) . . . yes
C40 C39 C44 117.0(2) . . . no
C39 C40 C41 119.9(2) . . . no
C39 C40 C45 126.6(2) . . . no
C41 C40 C45 113.2(2) . . . no
C40 C41 C42 121.9(3) . . . no
C41 C42 C43 118.9(3) . . . no
C42 C43 C44 121.1(3) . . . no
C39 C44 C43 120.5(2) . . . no
C39 C44 C54 124.8(2) . . . no
C43 C44 C54 114.4(2) . . . no
C40 C45 C46 122.9(2) . . . no
C40 C45 C50 118.0(2) . . . no
C46 C45 C50 118.8(3) . . . no
C45 C46 C47 119.3(3) . . . no
C45 C46 C51 121.3(3) . . . no
C47 C46 C51 119.4(3) . . . no
C46 C47 C48 122.6(3) . . . no
C47 C48 C49 117.3(3) . . . no
C47 C48 C52 121.9(3) . . . no
C49 C48 C52 120.9(3) . . . no
C48 C49 C50 122.0(3) . . . no
C45 C50 C49 119.9(3) . . . no
C45 C50 C53 121.3(3) . . . no
C49 C50 C53 118.7(3) . . . no
C44 C54 C55 118.5(3) . . . no
C44 C54 C59 121.8(3) . . . no
C55 C54 C59 119.2(3) . . . no
C54 C55 C56 119.3(3) . . . no
C54 C55 C60 121.1(3) . . . no
C56 C55 C60 119.5(3) . . . no
C55 C56 C57 121.9(3) . . . no
C56 C57 C58 118.0(3) . . . no
C56 C57 C61 120.5(3) . . . no
C58 C57 C61 121.5(3) . . . no
C57 C58 C59 122.3(3) . . . no
C54 C59 C58 119.0(3) . . . no
C54 C59 C62 122.6(3) . . . no
C58 C59 C62 118.5(3) . . . no
Si2 C63 N5 126.6(2) . . . yes
Si2 C63 N6 128.3(2) . . . yes
N5 C63 N6 104.7(2) . . . yes
N5 C64 C65 106.8(3) . . . yes
N5 C64 C67 122.5(3) . . . yes
C65 C64 C67 130.6(3) . . . no
N6 C65 C64 106.8(3) . . . yes
N6 C65 C68 122.0(3) . . . yes
C64 C65 C68 131.2(3) . . . no
Si2 C70 N7 122.5(2) . . . yes
Si2 C70 N8 132.1(2) . . . yes
N7 C70 N8 105.3(2) . . . yes
N7 C71 C72 107.0(2) . . . yes
N7 C71 C74 122.1(2) . . . yes
C72 C71 C74 130.9(3) . . . no
N8 C72 C71 106.7(2) . . . yes
N8 C72 C75 121.6(2) . . . yes
C71 C72 C75 131.7(3) . . . no
C40 C41 H41 119.00 . . . no
C42 C41 H41 119.00 . . . no
C41 C42 H42 121.00 . . . no
C43 C42 H42 121.00 . . . no
C42 C43 H43 119.00 . . . no
C44 C43 H43 119.00 . . . no
C46 C47 H47 119.00 . . . no
C48 C47 H47 119.00 . . . no
C48 C49 H49 119.00 . . . no
C50 C49 H49 119.00 . . . no
C46 C51 H51A 109.00 . . . no
C46 C51 H51B 109.00 . . . no
C46 C51 H51C 109.00 . . . no
H51A C51 H51B 110.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
C48 C52 H52A 109.00 . . . no
C48 C52 H52B 109.00 . . . no
C48 C52 H52C 109.00 . . . no
H52A C52 H52B 110.00 . . . no
H52A C52 H52C 110.00 . . . no
H52B C52 H52C 110.00 . . . no
C50 C53 H53A 109.00 . . . no
C50 C53 H53B 109.00 . . . no
C50 C53 H53C 109.00 . . . no
H53A C53 H53B 110.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 110.00 . . . no
C55 C56 H56 119.00 . . . no
C57 C56 H56 119.00 . . . no
C57 C58 H58 119.00 . . . no
C59 C58 H58 119.00 . . . no
C55 C60 H60A 109.00 . . . no
C55 C60 H60B 109.00 . . . no
C55 C60 H60C 109.00 . . . no
H60A C60 H60B 110.00 . . . no
H60A C60 H60C 110.00 . . . no
H60B C60 H60C 109.00 . . . no
C57 C61 H61A 109.00 . . . no
C57 C61 H61B 110.00 . . . no
C57 C61 H61C 109.00 . . . no
H61A C61 H61B 110.00 . . . no
H61A C61 H61C 109.00 . . . no
H61B C61 H61C 109.00 . . . no
C59 C62 H62A 109.00 . . . no
C59 C62 H62B 110.00 . . . no
C59 C62 H62C 109.00 . . . no
H62A C62 H62B 109.00 . . . no
H62A C62 H62C 110.00 . . . no
H62B C62 H62C 109.00 . . . no
N5 C66 H66A 109.00 . . . no
N5 C66 H66B 109.00 . . . no
N5 C66 H66C 110.00 . . . no
H66A C66 H66B 110.00 . . . no
H66A C66 H66C 109.00 . . . no
H66B C66 H66C 109.00 . . . no
C64 C67 H67A 110.00 . . . no
C64 C67 H67B 109.00 . . . no
C64 C67 H67C 109.00 . . . no
H67A C67 H67B 109.00 . . . no
H67A C67 H67C 110.00 . . . no
H67B C67 H67C 109.00 . . . no
C65 C68 H68A 110.00 . . . no
C65 C68 H68B 110.00 . . . no
C65 C68 H68C 109.00 . . . no
H68A C68 H68B 110.00 . . . no
H68A C68 H68C 109.00 . . . no
H68B C68 H68C 109.00 . . . no
N6 C69 H69A 109.00 . . . no
N6 C69 H69B 109.00 . . . no
N6 C69 H69C 109.00 . . . no
H69A C69 H69B 110.00 . . . no
H69A C69 H69C 109.00 . . . no
H69B C69 H69C 109.00 . . . no
N7 C73 H73A 109.00 . . . no
N7 C73 H73B 109.00 . . . no
N7 C73 H73C 110.00 . . . no
H73A C73 H73B 110.00 . . . no
H73A C73 H73C 109.00 . . . no
H73B C73 H73C 109.00 . . . no
C71 C74 H74A 109.00 . . . no
C71 C74 H74B 109.00 . . . no
C71 C74 H74C 109.00 . . . no
H74A C74 H74B 109.00 . . . no
H74A C74 H74C 110.00 . . . no
H74B C74 H74C 109.00 . . . no
C72 C75 H75A 109.00 . . . no
C72 C75 H75B 109.00 . . . no
C72 C75 H75C 109.00 . . . no
H75A C75 H75B 109.00 . . . no
H75A C75 H75C 109.00 . . . no
H75B C75 H75C 110.00 . . . no
N8 C76 H76A 109.00 . . . no
N8 C76 H76B 109.00 . . . no
N8 C76 H76C 109.00 . . . no
H76A C76 H76B 109.00 . . . no
H76A C76 H76C 110.00 . . . no
H76B C76 H76C 109.00 . . . no
N9 C77 C78 179.6(6) . . . yes
C77 C78 H78A 109.00 . . . no
C77 C78 H78B 109.00 . . . no
C77 C78 H78C 109.00 . . . no
H78A C78 H78B 109.00 . . . no
H78A C78 H78C 110.00 . . . no
H78B C78 H78C 109.00 . . . no
N10 C79 C80 178.5(7) . . . yes
C79 C80 H80A 110.00 . . . no
C79 C80 H80B 109.00 . . . no
C79 C80 H80C 110.00 . . . no
H80A C80 H80B 109.00 . . . no
H80A C80 H80C 109.00 . . . no
H80B C80 H80C 109.00 . . . no
N11 C81 C82 178.8(5) . . . yes
C81 C82 H82A 109.00 . . . no
C81 C82 H82B 109.00 . . . no
C81 C82 H82C 109.00 . . . no
H82A C82 H82B 110.00 . . . no
H82A C82 H82C 110.00 . . . no
H82B C82 H82C 109.00 . . . no
N12 C83 C84 176.9(6) . . . yes
C83 C84 H84A 109.00 . . . no
C83 C84 H84B 109.00 . . . no
C83 C84 H84C 109.00 . . . no
H84A C84 H84B 109.00 . . . no
H84A C84 H84C 109.00 . . . no
H84B C84 H84C 110.00 . . . no
N13 C85 C86 178.8(4) . . . yes
C85 C86 H86A 109.00 . . . no
C85 C86 H86B 109.00 . . . no
C85 C86 H86C 109.00 . . . no
H86A C86 H86B 110.00 . . . no
H86A C86 H86C 109.00 . . . no
H86B C86 H86C 110.00 . . . no
N14 C87 C88 178.1(5) . . . yes
C87 C88 H88A 109.00 . . . no
C87 C88 H88B 109.00 . . . no
C87 C88 H88C 110.00 . . . no
H88A C88 H88B 109.00 . . . no
H88A C88 H88C 109.00 . . . no
H88B C88 H88C 109.00 . . . no

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
Se1 Si1 C1 C2 154.7(2) . . . . no
Se1 Si1 C1 C6 -35.6(2) . . . . no
C25 Si1 C1 C2 -83.6(2) . . . . no
C25 Si1 C1 C6 86.1(2) . . . . no
C32 Si1 C1 C2 22.6(3) . . . . no
C32 Si1 C1 C6 -167.7(2) . . . . no
Se1 Si1 C25 N1 119.5(3) . . . . no
Se1 Si1 C25 N2 -55.9(2) . . . . no
C1 Si1 C25 N1 -8.9(3) . . . . no
C1 Si1 C25 N2 175.7(2) . . . . no
C32 Si1 C25 N1 -124.1(3) . . . . no
C32 Si1 C25 N2 60.6(2) . . . . no
Se1 Si1 C32 N3 141.5(2) . . . . no
Se1 Si1 C32 N4 -32.8(3) . . . . no
C1 Si1 C32 N3 -83.5(3) . . . . no
C1 Si1 C32 N4 102.3(3) . . . . no
C25 Si1 C32 N3 29.2(3) . . . . no
C25 Si1 C32 N4 -145.1(2) . . . . no
Se2 Si2 C39 C40 33.4(2) . . . . no
Se2 Si2 C39 C44 -154.1(2) . . . . no
C63 Si2 C39 C40 165.5(2) . . . . no
C63 Si2 C39 C44 -22.0(3) . . . . no
C70 Si2 C39 C40 -87.9(2) . . . . no
C70 Si2 C39 C44 84.6(2) . . . . no
Se2 Si2 C63 N5 34.2(3) . . . . no
Se2 Si2 C63 N6 -137.9(2) . . . . no
C39 Si2 C63 N5 -101.0(2) . . . . no
C39 Si2 C63 N6 86.9(3) . . . . no
C70 Si2 C63 N5 145.9(2) . . . . no
C70 Si2 C63 N6 -26.2(3) . . . . no
Se2 Si2 C70 N7 54.8(2) . . . . no
Se2 Si2 C70 N8 -120.6(2) . . . . no
C39 Si2 C70 N7 -177.0(2) . . . . no
C39 Si2 C70 N8 7.6(3) . . . . no
C63 Si2 C70 N7 -60.9(2) . . . . no
C63 Si2 C70 N8 123.7(3) . . . . no
C28 N1 C25 Si1 11.8(4) . . . . no
C28 N1 C25 N2 -172.3(3) . . . . no
C25 N1 C26 C27 -1.1(3) . . . . no
C25 N1 C26 C29 177.5(3) . . . . no
C28 N1 C26 C27 172.5(3) . . . . no
C28 N1 C26 C29 -9.0(4) . . . . no
C26 N1 C25 Si1 -175.4(2) . . . . no
C26 N1 C25 N2 0.6(3) . . . . no
C31 N2 C25 Si1 -7.6(4) . . . . no
C31 N2 C25 N1 176.0(2) . . . . no
C25 N2 C27 C26 -0.8(3) . . . . no
C25 N2 C27 C30 177.5(3) . . . . no
C31 N2 C27 C26 -176.9(3) . . . . no
C27 N2 C25 Si1 176.59(19) . . . . no
C27 N2 C25 N1 0.1(3) . . . . no
C31 N2 C27 C30 1.4(4) . . . . no
C35 N3 C32 N4 179.5(2) . . . . no
C32 N3 C33 C34 0.0(3) . . . . no
C35 N3 C32 Si1 4.2(4) . . . . no
C35 N3 C33 C34 179.7(3) . . . . no
C35 N3 C33 C36 0.9(4) . . . . no
C32 N3 C33 C36 -178.8(3) . . . . no
C33 N3 C32 Si1 -176.1(2) . . . . no
C33 N3 C32 N4 -0.8(3) . . . . no
C38 N4 C32 N3 -176.7(3) . . . . no
C32 N4 C34 C33 -1.4(4) . . . . no
C32 N4 C34 C37 177.2(3) . . . . no
C38 N4 C34 C33 176.8(3) . . . . no
C34 N4 C32 Si1 176.6(2) . . . . no
C34 N4 C32 N3 1.4(3) . . . . no
C38 N4 C32 Si1 -1.4(4) . . . . no
C38 N4 C34 C37 -4.5(5) . . . . no
Si1 C1 C2 C7 -26.9(4) . . . . no
C6 C1 C2 C3 -10.3(4) . . . . no
C6 C1 C2 C7 163.4(3) . . . . no
Si1 C1 C6 C5 -159.9(2) . . . . no
Si1 C1 C6 C16 28.1(4) . . . . no
C2 C1 C6 C5 10.6(4) . . . . no
Si1 C1 C2 C3 159.5(2) . . . . no
C2 C1 C6 C16 -161.5(3) . . . . no
C7 C2 C3 C4 -172.1(3) . . . . no
C1 C2 C7 C8 -61.5(4) . . . . no
C1 C2 C3 C4 2.2(4) . . . . no
C3 C2 C7 C8 112.5(3) . . . . no
C3 C2 C7 C12 -59.1(4) . . . . no
C1 C2 C7 C12 127.0(3) . . . . no
C2 C3 C4 C5 5.9(5) . . . . no
C3 C4 C5 C6 -5.6(5) . . . . no
C4 C5 C6 C16 170.2(3) . . . . no
C4 C5 C6 C1 -2.9(5) . . . . no
C5 C6 C16 C17 -89.5(3) . . . . no
C1 C6 C16 C21 -105.7(4) . . . . no
C1 C6 C16 C17 83.0(4) . . . . no
C5 C6 C16 C21 81.8(3) . . . . no
C2 C7 C8 C9 -176.2(3) . . . . no
C2 C7 C8 C13 0.0(4) . . . . no
C2 C7 C12 C15 -2.1(4) . . . . no
C8 C7 C12 C11 4.6(4) . . . . no
C8 C7 C12 C15 -173.6(3) . . . . no
C2 C7 C12 C11 176.2(3) . . . . no
C12 C7 C8 C9 -4.5(4) . . . . no
C12 C7 C8 C13 171.8(3) . . . . no
C7 C8 C9 C10 1.6(4) . . . . no
C13 C8 C9 C10 -174.8(3) . . . . no
C8 C9 C10 C11 1.1(5) . . . . no
C8 C9 C10 C14 -178.8(3) . . . . no
C14 C10 C11 C12 178.9(3) . . . . no
C9 C10 C11 C12 -0.9(5) . . . . no
C10 C11 C12 C7 -1.9(4) . . . . no
C10 C11 C12 C15 176.4(3) . . . . no
C6 C16 C17 C18 174.2(3) . . . . no
C21 C16 C17 C22 -177.1(3) . . . . no
C6 C16 C21 C20 -173.5(3) . . . . no
C6 C16 C21 C24 8.3(4) . . . . no
C17 C16 C21 C20 -2.4(4) . . . . no
C17 C16 C21 C24 179.4(3) . . . . no
C6 C16 C17 C22 -5.6(4) . . . . no
C21 C16 C17 C18 2.7(4) . . . . no
C22 C17 C18 C19 178.7(3) . . . . no
C16 C17 C18 C19 -1.0(4) . . . . no
C17 C18 C19 C20 -0.8(5) . . . . no
C17 C18 C19 C23 179.0(3) . . . . no
C23 C19 C20 C21 -178.8(3) . . . . no
C18 C19 C20 C21 1.1(5) . . . . no
C19 C20 C21 C16 0.6(5) . . . . no
C19 C20 C21 C24 178.8(3) . . . . no
N1 C26 C27 N2 1.1(3) . . . . no
C29 C26 C27 C30 4.7(6) . . . . no
N1 C26 C27 C30 -177.0(3) . . . . no
C29 C26 C27 N2 -177.3(3) . . . . no
N3 C33 C34 N4 0.8(4) . . . . no
N3 C33 C34 C37 -177.7(4) . . . . no
C36 C33 C34 N4 179.5(3) . . . . no
C36 C33 C34 C37 1.0(7) . . . . no
C64 N5 C63 Si2 -175.0(2) . . . . no
C64 N5 C63 N6 -1.4(3) . . . . no
C66 N5 C63 Si2 2.6(4) . . . . no
C66 N5 C63 N6 176.2(2) . . . . no
C63 N5 C64 C65 1.7(3) . . . . no
C63 N5 C64 C67 -177.3(3) . . . . no
C66 N5 C64 C65 -176.1(2) . . . . no
C66 N5 C64 C67 4.9(4) . . . . no
C65 N6 C63 Si2 174.1(2) . . . . no
C65 N6 C63 N5 0.6(3) . . . . no
C69 N6 C63 Si2 -6.5(4) . . . . no
C69 N6 C63 N5 -179.9(2) . . . . no
C63 N6 C65 C64 0.4(3) . . . . no
C63 N6 C65 C68 -178.5(3) . . . . no
C69 N6 C65 C64 -179.1(2) . . . . no
C69 N6 C65 C68 2.0(4) . . . . no
C71 N7 C70 Si2 -175.77(19) . . . . no
C71 N7 C70 N8 0.7(3) . . . . no
C73 N7 C70 Si2 7.4(4) . . . . no
C73 N7 C70 N8 -176.1(2) . . . . no
C70 N7 C71 C72 0.0(3) . . . . no
C70 N7 C71 C74 -178.7(3) . . . . no
C73 N7 C71 C72 177.0(2) . . . . no
C73 N7 C71 C74 -1.7(4) . . . . no
C72 N8 C70 Si2 174.9(2) . . . . no
C72 N8 C70 N7 -1.1(3) . . . . no
C76 N8 C70 Si2 -12.1(4) . . . . no
C76 N8 C70 N7 171.9(2) . . . . no
C70 N8 C72 C71 1.1(3) . . . . no
C70 N8 C72 C75 -179.5(3) . . . . no
C76 N8 C72 C71 -172.6(2) . . . . no
C76 N8 C72 C75 6.8(4) . . . . no
Si2 C39 C40 C41 163.9(2) . . . . no
Si2 C39 C40 C45 -23.3(4) . . . . no
C44 C39 C40 C41 -9.1(4) . . . . no
C44 C39 C40 C45 163.7(3) . . . . no
Si2 C39 C44 C43 -163.5(2) . . . . no
Si2 C39 C44 C54 22.8(4) . . . . no
C40 C39 C44 C43 9.1(4) . . . . no
C40 C39 C44 C54 -164.6(3) . . . . no
C39 C40 C41 C42 2.4(4) . . . . no
C45 C40 C41 C42 -171.3(3) . . . . no
C39 C40 C45 C46 106.4(3) . . . . no
C39 C40 C45 C50 -80.7(4) . . . . no
C41 C40 C45 C46 -80.5(3) . . . . no
C41 C40 C45 C50 92.4(3) . . . . no
C40 C41 C42 C43 4.7(5) . . . . no
C41 C42 C43 C44 -4.7(4) . . . . no
C42 C43 C44 C39 -2.4(4) . . . . no
C42 C43 C44 C54 171.9(3) . . . . no
C39 C44 C54 C55 65.4(4) . . . . no
C39 C44 C54 C59 -122.9(3) . . . . no
C43 C44 C54 C55 -108.6(3) . . . . no
C43 C44 C54 C59 63.1(4) . . . . no
C40 C45 C46 C47 176.1(3) . . . . no
C40 C45 C46 C51 -6.4(4) . . . . no
C50 C45 C46 C47 3.2(4) . . . . no
C50 C45 C46 C51 -179.2(3) . . . . no
C40 C45 C50 C49 -176.7(3) . . . . no
C40 C45 C50 C53 7.0(4) . . . . no
C46 C45 C50 C49 -3.5(4) . . . . no
C46 C45 C50 C53 -179.8(3) . . . . no
C45 C46 C47 C48 -0.1(4) . . . . no
C51 C46 C47 C48 -177.8(3) . . . . no
C46 C47 C48 C49 -2.6(5) . . . . no
C46 C47 C48 C52 178.3(3) . . . . no
C47 C48 C49 C50 2.3(5) . . . . no
C52 C48 C49 C50 -178.6(3) . . . . no
C48 C49 C50 C45 0.7(5) . . . . no
C48 C49 C50 C53 177.1(3) . . . . no
C44 C54 C55 C56 177.4(3) . . . . no
C44 C54 C55 C60 1.0(4) . . . . no
C59 C54 C55 C56 5.4(4) . . . . no
C59 C54 C55 C60 -170.9(3) . . . . no
C44 C54 C59 C58 -177.5(3) . . . . no
C44 C54 C59 C62 1.3(4) . . . . no
C55 C54 C59 C58 -5.8(4) . . . . no
C55 C54 C59 C62 172.9(3) . . . . no
C54 C55 C56 C57 -0.9(4) . . . . no
C60 C55 C56 C57 175.5(3) . . . . no
C55 C56 C57 C58 -3.2(5) . . . . no
C55 C56 C57 C61 178.3(3) . . . . no
C56 C57 C58 C59 2.8(5) . . . . no
C61 C57 C58 C59 -178.7(3) . . . . no
C57 C58 C59 C54 1.7(4) . . . . no
C57 C58 C59 C62 -177.1(3) . . . . no
N5 C64 C65 N6 -1.2(3) . . . . no
N5 C64 C65 C68 177.6(3) . . . . no
C67 C64 C65 N6 177.6(3) . . . . no
C67 C64 C65 C68 -3.6(6) . . . . no
N7 C71 C72 N8 -0.6(3) . . . . no
N7 C71 C72 C75 -179.9(3) . . . . no
C74 C71 C72 N8 177.9(3) . . . . no
C74 C71 C72 C75 -1.4(5) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C31 H31B Se1 0.9800 2.8600 3.624(3) 135.00 . yes
C35 H35C Cl1 0.9800 2.7900 3.643(3) 146.00 2_656 yes
C36 H36A Cl2 0.9800 2.6500 3.623(3) 172.00 . yes
C36 H36C Cl1 0.9800 2.8200 3.738(3) 157.00 2_656 yes
C38 H38C Se1 0.9800 2.7500 3.499(3) 133.00 . yes
C61 H61B N10 0.9800 2.6200 3.428(8) 140.00 2_565 yes
C66 H66B Se2 0.9800 2.7100 3.478(3) 136.00 . yes
C67 H67C Cl2 0.9800 2.8100 3.623(3) 141.00 1_455 yes
C68 H68B Cl2 0.9800 2.8000 3.746(3) 164.00 2_656 yes
C69 H69B Cl2 0.9800 2.8200 3.711(3) 151.00 2_656 yes
C73 H73C Se2 0.9800 2.8700 3.606(3) 133.00 . yes
C76 H76A N14 0.9800 2.5800 3.469(5) 151.00 . yes
C76 H76C Cl1 0.9800 2.8000 3.753(3) 164.00 . yes
C86 H86A N14 0.9800 2.5400 3.491(5) 164.00 . yes
C86 H86B Cl1 0.9800 2.6800 3.654(5) 176.00 . yes
C88 H88B Se1 0.9800 2.8100 3.634(5) 143.00 2_666 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1547820'
_audit_update_record             
;
2017-10-11 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_formula_moiety         'C38 H49 N4 S Si, 2.882(C2 H3 N), Cl'
_chemical_formula_sum            'C43.76 H57.64 Cl N6.88 S Si'
_chemical_formula_weight         775.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   33.9475(18)
_cell_length_b                   16.3237(9)
_cell_length_c                   34.0390(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.394(2)
_cell_angle_gamma                90
_cell_volume                     17562.9(16)
_cell_formula_units_Z            16
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9353
_cell_measurement_theta_min      3.0469
_cell_measurement_theta_max      68.3999

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.128
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             6646
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_T_max  0.7531

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           30 s per frame
dx                                  34 mm
2402 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
1 fast scan (10s)
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            74606
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             15529
# number of observed reflections (> n sig(I))
_reflns_number_gt                13229
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     
'W=1/[Σ²(FO²)+(0.1091P)²+99.5138P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         15529
_refine_ls_number_parameters     1106
_refine_ls_number_restraints     199
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.2073
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.099

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S Uani 0.41154(3) 0.46562(6) 0.20605(3) 1.000 0.0220(3) d . . .
Si1 Si Uani 0.35141(3) 0.49624(6) 0.17136(3) 1.000 0.0168(3) d . . .
S2 S Uani 0.35982(3) 0.75151(5) 0.33789(3) 1.000 0.0196(2) d . . .
Si2 Si Uani 0.42110(3) 0.77961(5) 0.36996(3) 1.000 0.0151(2) d . . .
N1 N Uani 0.37121(9) 0.67028(18) 0.18100(9) 1.000 0.0205(8) d . . .
N2 N Uani 0.31285(9) 0.65161(19) 0.19109(9) 1.000 0.0222(9) d . . .
N3 N Uani 0.36341(9) 0.44149(18) 0.09497(9) 1.000 0.0209(8) d . . .
N4 N Uani 0.32884(9) 0.55455(19) 0.08214(9) 1.000 0.0211(9) d . . .
C1 C Uani 0.30748(11) 0.4353(2) 0.18049(11) 1.000 0.0203(10) d . . .
C2 C Uani 0.31263(11) 0.4139(2) 0.22280(11) 1.000 0.0213(10) d . . .
C3 C Uani 0.27812(12) 0.3864(2) 0.23192(12) 1.000 0.0277(11) d . . .
C4 C Uani 0.23871(12) 0.3765(3) 0.20068(12) 1.000 0.0321(13) d . . .
C5 C Uani 0.23408(12) 0.3891(3) 0.15893(12) 1.000 0.0319(13) d . . .
C6 C Uani 0.26777(11) 0.4170(2) 0.14834(11) 1.000 0.0240(11) d . . .
C7 C Uani 0.35431(11) 0.4114(2) 0.26022(10) 1.000 0.0206(10) d . . .
C8 C Uani 0.36438(11) 0.4712(2) 0.29208(11) 1.000 0.0215(10) d . . .
C9 C Uani 0.40175(12) 0.4630(2) 0.32742(11) 1.000 0.0233(10) d . . .
C10 C Uani 0.42877(12) 0.3963(2) 0.33262(11) 1.000 0.0253(11) d . . .
C11 C Uani 0.41720(12) 0.3365(2) 0.30151(11) 1.000 0.0250(11) d . . .
C12 C Uani 0.38033(12) 0.3426(2) 0.26559(11) 1.000 0.0229(10) d . . .
C13 C Uani 0.33615(12) 0.5434(2) 0.28960(12) 1.000 0.0271(11) d . . .
C14 C Uani 0.46860(13) 0.3884(3) 0.37119(13) 1.000 0.0338(12) d . . .
C15 C Uani 0.37037(13) 0.2748(2) 0.23301(12) 1.000 0.0288(11) d . . .
C16 C Uani 0.26041(11) 0.4166(2) 0.10195(11) 1.000 0.0257(11) d . . .
C17 C Uani 0.23621(12) 0.4761(3) 0.07377(12) 1.000 0.0302(11) d . . .
C18 C Uani 0.23185(13) 0.4714(3) 0.03133(12) 1.000 0.0333(11) d . . .
C19 C Uani 0.24941(13) 0.4086(3) 0.01599(12) 1.000 0.0329(14) d . . .
C20 C Uani 0.27012(12) 0.3466(3) 0.04367(12) 1.000 0.0304(11) d . . .
C21 C Uani 0.27576(11) 0.3488(3) 0.08610(11) 1.000 0.0267(11) d . . .
C22 C Uani 0.21306(15) 0.5431(3) 0.08713(14) 1.000 0.0414(14) d . . .
C23 C Uani 0.24610(16) 0.4067(3) -0.02950(13) 1.000 0.0428(16) d . . .
C24 C Uani 0.29567(13) 0.2764(3) 0.11378(13) 1.000 0.0334(12) d . . .
C25 C Uani 0.34296(11) 0.6114(2) 0.18083(10) 1.000 0.0193(10) d . . .
C26 C Uani 0.35913(12) 0.7461(2) 0.19102(11) 1.000 0.0257(11) d . . .
C27 C Uani 0.32242(12) 0.7343(2) 0.19726(11) 1.000 0.0267(11) d . . .
C28 C Uani 0.40876(12) 0.6612(2) 0.16946(12) 1.000 0.0257(11) d . . .
C29 C Uani 0.38407(14) 0.8220(2) 0.19275(14) 1.000 0.0355(12) d . . .
C30 C Uani 0.29529(15) 0.7926(3) 0.21003(16) 1.000 0.0436(16) d . . .
C31 C Uani 0.27294(12) 0.6193(3) 0.19205(13) 1.000 0.0323(11) d . . .
C32 C Uani 0.34522(10) 0.4972(2) 0.11236(10) 1.000 0.0191(10) d . . .
C33 C Uani 0.35789(11) 0.4633(2) 0.05404(11) 1.000 0.0239(10) d . . .
C34 C Uani 0.33652(11) 0.5349(2) 0.04586(11) 1.000 0.0251(11) d . . .
C35 C Uani 0.38531(13) 0.3662(2) 0.11401(12) 1.000 0.0305(12) d . . .
C36 C Uani 0.37382(13) 0.4117(3) 0.02696(13) 1.000 0.0327(12) d . . .
C37 C Uani 0.32240(14) 0.5872(3) 0.00766(12) 1.000 0.0364(13) d . . .
C38 C Uani 0.30443(12) 0.6278(3) 0.08382(12) 1.000 0.0276(11) d . . .
N5 N Uani 0.45493(8) 0.65568(17) 0.32967(8) 1.000 0.0157(8) d . . .
N6 N Uani 0.49591(9) 0.66344(17) 0.39519(8) 1.000 0.0159(8) d . . .
N7 N Uani 0.47806(9) 0.87750(17) 0.33891(8) 1.000 0.0185(8) d . . .
N8 N Uani 0.41410(10) 0.92143(18) 0.31291(9) 1.000 0.0214(9) d . . .
C39 C Uani 0.43621(10) 0.7975(2) 0.42934(10) 1.000 0.0170(9) d . . .
C40 C Uani 0.46051(11) 0.8648(2) 0.45187(10) 1.000 0.0189(10) d . . .
C41 C Uani 0.47644(12) 0.8658(2) 0.49587(11) 1.000 0.0237(10) d . . .
C42 C Uani 0.46890(13) 0.8018(2) 0.51861(11) 1.000 0.0266(11) d . . .
C43 C Uani 0.44294(12) 0.7381(2) 0.49719(11) 1.000 0.0229(10) d . . .
C44 C Uani 0.42579(11) 0.7351(2) 0.45333(11) 1.000 0.0178(10) d . . .
C45 C Uani 0.46993(11) 0.9391(2) 0.43075(10) 1.000 0.0199(10) d . . .
C46 C Uani 0.43700(12) 0.9931(2) 0.40862(11) 1.000 0.0239(11) d . . .
C47 C Uani 0.44588(13) 1.0610(2) 0.38841(11) 1.000 0.0267(11) d . . .
C48 C Uani 0.48620(13) 1.0769(2) 0.38919(11) 1.000 0.0265(11) d . . .
C49 C Uani 0.51860(13) 1.0255(2) 0.41298(11) 1.000 0.0252(11) d . . .
C50 C Uani 0.51138(12) 0.9580(2) 0.43477(10) 1.000 0.0212(10) d . . .
C51 C Uani 0.39256(13) 0.9807(2) 0.40789(13) 1.000 0.0291(12) d . . .
C52 C Uani 0.49453(16) 1.1474(2) 0.36470(12) 1.000 0.0357(14) d . . .
C53 C Uani 0.54922(12) 0.9105(2) 0.46307(12) 1.000 0.0260(11) d . . .
C54 C Uani 0.39423(11) 0.6668(2) 0.43562(10) 1.000 0.0198(10) d . . .
C55 C Uani 0.35085(12) 0.6853(2) 0.42522(11) 1.000 0.0246(11) d . . .
C56 C Uani 0.32070(12) 0.6239(3) 0.40985(12) 1.000 0.0296(11) d . . .
C57 C Uani 0.33156(13) 0.5437(3) 0.40536(12) 1.000 0.0302(11) d . . .
C58 C Uani 0.37426(13) 0.5251(2) 0.41874(11) 1.000 0.0273(11) d . . .
C59 C Uani 0.40585(12) 0.5845(2) 0.43442(10) 1.000 0.0213(10) d . . .
C60 C Uani 0.33710(13) 0.7696(3) 0.43240(14) 1.000 0.0327(12) d . . .
C61 C Uani 0.29819(16) 0.4785(3) 0.38719(15) 1.000 0.0450(16) d . . .
C62 C Uani 0.45111(12) 0.5557(2) 0.45087(12) 1.000 0.0270(11) d . . .
C63 C Uani 0.45965(10) 0.6952(2) 0.36606(10) 1.000 0.0158(9) d . . .
C64 C Uani 0.48743(10) 0.6003(2) 0.33545(11) 1.000 0.0182(10) d . . .
C65 C Uani 0.51312(10) 0.6050(2) 0.37669(10) 1.000 0.0176(9) d . . .
C66 C Uani 0.42340(11) 0.6726(2) 0.28745(10) 1.000 0.0211(10) d . . .
C67 C Uani 0.49016(12) 0.5497(2) 0.30036(11) 1.000 0.0257(11) d . . .
C68 C Uani 0.55296(11) 0.5607(2) 0.40084(11) 1.000 0.0232(10) d . . .
C69 C Uani 0.51932(11) 0.6899(2) 0.43857(10) 1.000 0.0197(10) d . . .
C70 C Uani 0.43917(11) 0.8661(2) 0.34048(10) 1.000 0.0185(10) d . . .
C71 C Uani 0.47759(12) 0.9398(2) 0.31128(10) 1.000 0.0220(10) d . . .
C72 C Uani 0.43736(13) 0.9675(2) 0.29495(11) 1.000 0.0240(10) d . . .
C73 C Uani 0.51680(11) 0.8324(2) 0.36217(11) 1.000 0.0226(10) d . . .
C74 C Uani 0.51666(13) 0.9677(2) 0.30477(12) 1.000 0.0287(11) d . . .
C75 C Uani 0.41832(15) 1.0356(2) 0.26471(13) 1.000 0.0340(14) d . . .
C76 C Uani 0.36948(12) 0.9402(2) 0.30393(12) 1.000 0.0289(12) d . . .
N9 N Uani 0.42761(18) 0.3217(3) 0.45868(14) 1.000 0.0679(18) d . . .
C77 C Uani 0.40403(18) 0.2725(3) 0.45987(14) 1.000 0.0466(16) d . . .
C78 C Uani 0.37415(17) 0.2103(4) 0.46085(16) 1.000 0.0540(17) d . . .
N10 N Uani 0.33567(19) 0.1519(3) 0.31157(19) 1.000 0.0750(18) d U . .
C79 C Uani 0.33995(14) 0.2120(3) 0.32910(15) 1.000 0.0411(11) d U . .
C80 C Uani 0.34417(15) 0.2898(3) 0.35078(14) 1.000 0.0422(14) d U . .
N11 N Uani 0.50000 0.1732(5) 0.25000 1.000 0.131(6) d STP . .
C81 C Uani 0.50000 0.2407(4) 0.25000 1.000 0.040(2) d STP . .
C82 C Uani 0.50000 0.3276(5) 0.25000 1.000 0.085(4) d STP . .
Cl3 Cl Uani 0.37960(4) 0.23390(14) 0.56828(4) 0.695(3) 0.0293(5) d P . 7
N12 N Uani 0.6412(2) 0.1928(3) 0.44595(17) 1.000 0.080(2) d D . .
C83 C Uani 0.63540(18) 0.1390(3) 0.46482(15) 1.000 0.0497(17) d D . .
C84 C Uani 0.62776(16) 0.0716(3) 0.48805(17) 1.000 0.0490(17) d D . .
Cl7 Cl Uani 0.50000 0.76727(7) 0.25000 0.872(4) 0.0153(4) d STP . 12
N13 N Uani 0.2678(3) 0.2619(6) 0.3977(3) 0.686(3) 0.0294(8) d DUP A 1
C85 C Uani 0.2419(2) 0.3044(4) 0.3974(2) 0.686(3) 0.0360(6) d DUP A 1
C86 C Uani 0.2119(2) 0.3624(5) 0.4074(2) 0.686(3) 0.0484(9) d DUP A 1
Cl1 Cl Uani 0.26915(18) 0.2638(4) 0.40714(13) 0.314(3) 0.0289(6) d UP A 2
N14A N Uani 0.1954(3) 0.5273(6) 0.3025(4) 0.567(10) 0.0868(17) d DUP B 5
C87A C Uani 0.2152(4) 0.5834(7) 0.3012(4) 0.567(10) 0.0816(17) d DUP B 5
C88A C Uani 0.2398(8) 0.6521(9) 0.2973(9) 0.567(10) 0.0783(17) d DUP B 5
Cl2 Cl Uani 0.28382(12) 0.1974(3) 0.49916(12) 0.304(3) 0.0522(14) d P . 6
N15 N Uani 0.6741(3) 0.0611(6) 0.3542(3) 0.577(10) 0.0872(17) d DUP . 11
C89 C Uani 0.6430(3) 0.0939(7) 0.3502(4) 0.577(10) 0.0774(17) d DUP . 11
C90 C Uani 0.6053(3) 0.1408(6) 0.3426(3) 0.577(10) 0.0679(17) d DUP . 11
Cl4 Cl Uani 0.3800(3) 0.0471(7) 0.5950(3) 0.096(3) 0.0241(12) d UP . 8
N14 N Uani 0.2188(3) 0.5005(5) 0.2772(3) 0.433(10) 0.0493(17) d DUP B 3
C87 C Uani 0.2272(4) 0.5678(5) 0.2860(4) 0.433(10) 0.0444(12) d DUP B 3
C88 C Uani 0.2400(7) 0.6506(6) 0.2980(8) 0.433(10) 0.0394(17) d DUP B 3
Cl5 Cl Uani 0.3509(10) 0.0555(19) 0.5988(10) 0.027(2) 0.0238(12) d UP . 9
Cl6 Cl Uani 0.3762(6) 0.0107(15) 0.6033(6) 0.044(2) 0.0239(12) d UP . 10
Cl8 Cl Uiso 0.3776(3) 0.1952(7) 0.5736(3) 0.086(3) 0.007(2) d P . 13
H3 H Uiso 0.28170 0.37420 0.26030 1.000 0.0330 c RU . .
H4 H Uiso 0.21510 0.36130 0.20770 1.000 0.0390 c RU . .
H5 H Uiso 0.20750 0.37850 0.13720 1.000 0.0380 c RU . .
H9 H Uiso 0.40890 0.50440 0.34850 1.000 0.0280 c RU . .
H11 H Uiso 0.43490 0.28990 0.30470 1.000 0.0300 c RU . .
H13A H Uiso 0.33790 0.58190 0.26820 1.000 0.0400 c RU . .
H13B H Uiso 0.34520 0.57090 0.31710 1.000 0.0400 c RU . .
H13C H Uiso 0.30690 0.52470 0.28190 1.000 0.0400 c RU . .
H14A H Uiso 0.48900 0.35410 0.36460 1.000 0.0510 c RU . .
H14B H Uiso 0.46190 0.36330 0.39410 1.000 0.0510 c RU . .
H14C H Uiso 0.48080 0.44290 0.38000 1.000 0.0510 c RU . .
H15A H Uiso 0.34050 0.25940 0.22450 1.000 0.0430 c RU . .
H15B H Uiso 0.38820 0.22710 0.24510 1.000 0.0430 c RU . .
H15C H Uiso 0.37600 0.29400 0.20830 1.000 0.0430 c RU . .
H18 H Uiso 0.21630 0.51280 0.01240 1.000 0.0400 c RU . .
H20 H Uiso 0.28080 0.30110 0.03320 1.000 0.0370 c RU . .
H22A H Uiso 0.22160 0.59660 0.07980 1.000 0.0620 c RU . .
H22B H Uiso 0.22000 0.54020 0.11770 1.000 0.0620 c RU . .
H22C H Uiso 0.18250 0.53600 0.07260 1.000 0.0620 c RU . .
H23A H Uiso 0.24270 0.35000 -0.03960 1.000 0.0650 c RU . .
H23B H Uiso 0.27190 0.43000 -0.03160 1.000 0.0650 c RU . .
H23C H Uiso 0.22160 0.43900 -0.04680 1.000 0.0650 c RU . .
H24A H Uiso 0.30830 0.23980 0.09880 1.000 0.0500 c RU . .
H24B H Uiso 0.27400 0.24670 0.12070 1.000 0.0500 c RU . .
H24C H Uiso 0.31770 0.29570 0.13980 1.000 0.0500 c RU . .
H28A H Uiso 0.41450 0.60290 0.16730 1.000 0.0380 c RU . .
H28B H Uiso 0.43320 0.68680 0.19120 1.000 0.0380 c RU . .
H28C H Uiso 0.40360 0.68790 0.14220 1.000 0.0380 c RU . .
H29A H Uiso 0.38570 0.83210 0.16500 1.000 0.0540 c RU . .
H29B H Uiso 0.41270 0.81520 0.21380 1.000 0.0540 c RU . .
H29C H Uiso 0.37030 0.86850 0.20060 1.000 0.0540 c RU . .
H30A H Uiso 0.30550 0.84860 0.20970 1.000 0.0650 c RU . .
H30B H Uiso 0.29670 0.77910 0.23860 1.000 0.0650 c RU . .
H30C H Uiso 0.26600 0.78820 0.19030 1.000 0.0650 c RU . .
H31A H Uiso 0.24920 0.64460 0.16940 1.000 0.0490 c RU . .
H31B H Uiso 0.27080 0.63210 0.21930 1.000 0.0490 c RU . .
H31C H Uiso 0.27210 0.55980 0.18810 1.000 0.0490 c RU . .
H35A H Uiso 0.37300 0.31990 0.09520 1.000 0.0450 c RU . .
H35B H Uiso 0.38220 0.35720 0.14120 1.000 0.0450 c RU . .
H35C H Uiso 0.41540 0.37110 0.11840 1.000 0.0450 c RU . .
H36A H Uiso 0.36100 0.35720 0.02380 1.000 0.0490 c RU . .
H36B H Uiso 0.40460 0.40670 0.04010 1.000 0.0490 c RU . .
H36C H Uiso 0.36640 0.43730 -0.00090 1.000 0.0490 c RU . .
H37A H Uiso 0.33100 0.56220 -0.01410 1.000 0.0550 c RU . .
H37B H Uiso 0.33530 0.64160 0.01470 1.000 0.0550 c RU . .
H37C H Uiso 0.29150 0.59260 -0.00290 1.000 0.0550 c RU . .
H38A H Uiso 0.32250 0.67640 0.08810 1.000 0.0420 c RU . .
H38B H Uiso 0.29430 0.62270 0.10720 1.000 0.0420 c RU . .
H38C H Uiso 0.28020 0.63320 0.05720 1.000 0.0420 c RU . .
H41 H Uiso 0.49270 0.91130 0.51040 1.000 0.0280 c RU . .
H42 H Uiso 0.48130 0.80140 0.54850 1.000 0.0320 c RU . .
H43 H Uiso 0.43670 0.69520 0.51290 1.000 0.0270 c RU . .
H47 H Uiso 0.42360 1.09740 0.37360 1.000 0.0320 c RU . .
H49 H Uiso 0.54660 1.03650 0.41460 1.000 0.0300 c RU . .
H51A H Uiso 0.37410 1.02420 0.39110 1.000 0.0440 c RU . .
H51B H Uiso 0.39290 0.98260 0.43680 1.000 0.0440 c RU . .
H51C H Uiso 0.38190 0.92740 0.39530 1.000 0.0440 c RU . .
H52A H Uiso 0.48860 1.13040 0.33550 1.000 0.0540 c RU . .
H52B H Uiso 0.52420 1.16420 0.37770 1.000 0.0540 c RU . .
H52C H Uiso 0.47620 1.19360 0.36500 1.000 0.0540 c RU . .
H53A H Uiso 0.54020 0.85570 0.46810 1.000 0.0390 c RU . .
H53B H Uiso 0.56190 0.93930 0.49000 1.000 0.0390 c RU . .
H53C H Uiso 0.57010 0.90570 0.44950 1.000 0.0390 c RU . .
H56 H Uiso 0.29160 0.63750 0.40220 1.000 0.0360 c RU . .
H58 H Uiso 0.38240 0.46990 0.41720 1.000 0.0330 c RU . .
H60A H Uiso 0.34760 0.80980 0.41720 1.000 0.0490 c RU . .
H60B H Uiso 0.34860 0.78210 0.46260 1.000 0.0490 c RU . .
H60C H Uiso 0.30610 0.77200 0.42200 1.000 0.0490 c RU . .
H61A H Uiso 0.29430 0.46880 0.35760 1.000 0.0670 c RU . .
H61B H Uiso 0.27140 0.49680 0.38900 1.000 0.0670 c RU . .
H61C H Uiso 0.30720 0.42760 0.40320 1.000 0.0670 c RU . .
H62A H Uiso 0.46210 0.55680 0.42800 1.000 0.0410 c RU . .
H62B H Uiso 0.45250 0.49970 0.46170 1.000 0.0410 c RU . .
H62C H Uiso 0.46810 0.59200 0.47370 1.000 0.0410 c RU . .
H66A H Uiso 0.43630 0.70630 0.27150 1.000 0.0320 c RU . .
H66B H Uiso 0.39930 0.70190 0.29020 1.000 0.0320 c RU . .
H66C H Uiso 0.41360 0.62080 0.27250 1.000 0.0320 c RU . .
H67A H Uiso 0.46610 0.51200 0.29060 1.000 0.0380 c RU . .
H67B H Uiso 0.51660 0.51820 0.31030 1.000 0.0380 c RU . .
H67C H Uiso 0.48970 0.58540 0.27700 1.000 0.0380 c RU . .
H68A H Uiso 0.55980 0.52230 0.38210 1.000 0.0350 c RU . .
H68B H Uiso 0.54930 0.53040 0.42410 1.000 0.0350 c RU . .
H68C H Uiso 0.57610 0.60030 0.41220 1.000 0.0350 c RU . .
H69A H Uiso 0.54520 0.71810 0.43990 1.000 0.0300 c RU . .
H69B H Uiso 0.52670 0.64190 0.45720 1.000 0.0300 c RU . .
H69C H Uiso 0.50170 0.72720 0.44770 1.000 0.0300 c RU . .
H73A H Uiso 0.51920 0.78500 0.34550 1.000 0.0340 c RU . .
H73B H Uiso 0.51580 0.81370 0.38910 1.000 0.0340 c RU . .
H73C H Uiso 0.54130 0.86840 0.36740 1.000 0.0340 c RU . .
H74A H Uiso 0.52650 0.92430 0.29070 1.000 0.0430 c RU . .
H74B H Uiso 0.53870 0.98000 0.33210 1.000 0.0430 c RU . .
H74C H Uiso 0.51040 1.01700 0.28720 1.000 0.0430 c RU . .
H75A H Uiso 0.43990 1.05970 0.25550 1.000 0.0510 c RU . .
H75B H Uiso 0.40740 1.07770 0.27860 1.000 0.0510 c RU . .
H75C H Uiso 0.39510 1.01420 0.24020 1.000 0.0510 c RU . .
H76A H Uiso 0.35360 0.93520 0.27360 1.000 0.0430 c RU . .
H76B H Uiso 0.36690 0.99620 0.31310 1.000 0.0430 c RU . .
H76C H Uiso 0.35810 0.90160 0.31920 1.000 0.0430 c RU . .
H78A H Uiso 0.34540 0.22790 0.44360 1.000 0.0810 c RU . .
H78B H Uiso 0.37610 0.20190 0.49000 1.000 0.0810 c RU . .
H78C H Uiso 0.38060 0.15890 0.44960 1.000 0.0810 c RU . .
H80A H Uiso 0.33910 0.33460 0.33030 1.000 0.0630 c RU . .
H80B H Uiso 0.37280 0.29470 0.37200 1.000 0.0630 c RU . .
H80C H Uiso 0.32350 0.29280 0.36470 1.000 0.0630 c RU . .
H82A H Uiso 0.47310 0.34760 0.22960 0.500 0.1280 c RUP . .
H82B H Uiso 0.52330 0.34760 0.24220 0.500 0.1280 c RUP . .
H82C H Uiso 0.50360 0.34760 0.27820 0.500 0.1280 c RUP . .
H84A H Uiso 0.60040 0.07910 0.49120 1.000 0.0730 c RU . .
H84B H Uiso 0.65020 0.06920 0.51600 1.000 0.0730 c RU . .
H84C H Uiso 0.62740 0.02040 0.47290 1.000 0.0730 c RU . .
H86A H Uiso 0.20500 0.40840 0.38750 0.686(3) 0.0730 c RUP A 1
H86B H Uiso 0.22540 0.38330 0.43620 0.686(3) 0.0730 c RUP A 1
H86C H Uiso 0.18590 0.33310 0.40490 0.686(3) 0.0730 c RUP A 1
H88D H Uiso 0.27000 0.63910 0.31060 0.567(10) 0.1180 c RUP B 5
H88E H Uiso 0.23320 0.69990 0.31120 0.567(10) 0.1180 c RUP B 5
H88F H Uiso 0.23310 0.66430 0.26730 0.567(10) 0.1180 c RUP B 5
H90A H Uiso 0.58520 0.10890 0.35100 0.577(10) 0.1020 c RUP . 11
H90B H Uiso 0.59250 0.15410 0.31250 0.577(10) 0.1020 c RUP . 11
H90C H Uiso 0.61230 0.19170 0.35900 0.577(10) 0.1020 c RUP . 11
H88A H Uiso 0.27060 0.65230 0.31370 0.433(10) 0.0590 c RUP B 3
H88B H Uiso 0.22520 0.67130 0.31590 0.433(10) 0.0590 c RUP B 3
H88C H Uiso 0.23290 0.68470 0.27270 0.433(10) 0.0590 c RUP B 3


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Si1 2.0131(15) . . yes
Si1 C1 1.910(4) . . yes
Si1 C25 1.946(3) . . yes
Si1 C32 1.942(3) . . yes
S2 Si2 2.0182(15) . . yes
Si2 C63 1.938(4) . . yes
Si2 C70 1.956(4) . . yes
Si2 C39 1.918(3) . . yes
N1 C28 1.472(5) . . yes
N1 C26 1.385(5) . . yes
N1 C25 1.356(5) . . yes
N2 C27 1.386(5) . . yes
N2 C31 1.465(6) . . yes
N2 C25 1.363(5) . . yes
N3 C32 1.351(5) . . yes
N3 C33 1.383(5) . . yes
N3 C35 1.460(5) . . yes
N4 C32 1.352(4) . . yes
N4 C34 1.390(5) . . yes
N4 C38 1.468(6) . . yes
C1 C6 1.424(5) . . no
C1 C2 1.429(5) . . no
C2 C3 1.391(6) . . no
C2 C7 1.520(5) . . no
C3 C4 1.382(6) . . no
C4 C5 1.387(5) . . no
C5 C6 1.395(6) . . no
C6 C16 1.506(5) . . no
C7 C12 1.399(5) . . no
C7 C8 1.406(5) . . no
C8 C9 1.400(5) . . no
C8 C13 1.502(5) . . no
C9 C10 1.393(5) . . no
C10 C11 1.388(5) . . no
C10 C14 1.508(6) . . no
C11 C12 1.398(5) . . no
C12 C15 1.515(5) . . no
C16 C17 1.401(6) . . no
C16 C21 1.412(6) . . no
C17 C18 1.400(5) . . no
C17 C22 1.510(7) . . no
C18 C19 1.381(7) . . no
C19 C20 1.387(6) . . no
C19 C23 1.511(6) . . no
C20 C21 1.386(5) . . no
C21 C24 1.509(6) . . no
C26 C27 1.352(6) . . no
C26 C29 1.490(5) . . no
C27 C30 1.495(6) . . no
C33 C34 1.350(5) . . no
C33 C36 1.488(6) . . no
C34 C37 1.481(5) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
N5 C63 1.353(4) . . yes
N5 C64 1.384(5) . . yes
N5 C66 1.471(4) . . yes
N6 C63 1.370(4) . . yes
N6 C65 1.384(4) . . yes
N6 C69 1.464(4) . . yes
N7 C70 1.354(5) . . yes
N7 C71 1.381(4) . . yes
N7 C73 1.462(5) . . yes
N8 C70 1.356(4) . . yes
N8 C72 1.384(5) . . yes
N8 C76 1.464(6) . . yes
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C39 C40 1.419(5) . . no
C39 C44 1.428(5) . . no
C40 C41 1.395(5) . . no
C40 C45 1.503(5) . . no
C41 C42 1.379(5) . . no
C42 C43 1.386(5) . . no
C43 C44 1.391(5) . . no
C44 C54 1.511(5) . . no
C45 C46 1.407(5) . . no
C45 C50 1.398(6) . . no
C46 C47 1.394(5) . . no
C46 C51 1.513(6) . . no
C47 C48 1.384(6) . . no
C48 C49 1.386(5) . . no
C48 C52 1.507(5) . . no
C49 C50 1.399(5) . . no
C50 C53 1.509(5) . . no
C54 C55 1.416(6) . . no
C54 C59 1.405(5) . . no
C55 C56 1.391(6) . . no
C55 C60 1.502(6) . . no
C56 C57 1.384(7) . . no
C57 C58 1.385(6) . . no
C57 C61 1.512(7) . . no
C58 C59 1.399(5) . . no
C59 C62 1.506(6) . . no
C64 C65 1.358(5) . . no
C64 C67 1.483(5) . . no
C65 C68 1.489(5) . . no
C71 C72 1.351(6) . . no
C71 C74 1.493(6) . . no
C72 C75 1.493(5) . . no
N9 C77 1.145(8) . . yes
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C47 H47 0.9500 . . no
C49 H49 0.9500 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C51 H51A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C52 H52A 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53C 0.9800 . . no
C53 H53A 0.9800 . . no
C56 H56 0.9500 . . no
C58 H58 0.9500 . . no
C60 H60A 0.9800 . . no
C60 H60B 0.9800 . . no
C60 H60C 0.9800 . . no
C61 H61B 0.9800 . . no
C61 H61C 0.9800 . . no
C61 H61A 0.9800 . . no
C62 H62A 0.9800 . . no
C62 H62B 0.9800 . . no
C62 H62C 0.9800 . . no
C66 H66A 0.9800 . . no
C66 H66B 0.9800 . . no
C66 H66C 0.9800 . . no
C67 H67B 0.9800 . . no
C67 H67C 0.9800 . . no
C67 H67A 0.9800 . . no
C68 H68B 0.9800 . . no
C68 H68C 0.9800 . . no
C68 H68A 0.9800 . . no
C69 H69B 0.9800 . . no
C69 H69C 0.9800 . . no
C69 H69A 0.9800 . . no
C73 H73A 0.9800 . . no
C73 H73B 0.9800 . . no
C73 H73C 0.9800 . . no
C74 H74A 0.9800 . . no
C74 H74B 0.9800 . . no
C74 H74C 0.9800 . . no
C75 H75B 0.9800 . . no
C75 H75C 0.9800 . . no
C75 H75A 0.9800 . . no
C76 H76B 0.9800 . . no
C76 H76C 0.9800 . . no
C76 H76A 0.9800 . . no
C77 C78 1.444(8) . . no
N10 C79 1.130(7) . . yes
C78 H78B 0.9800 . . no
C78 H78C 0.9800 . . no
C78 H78A 0.9800 . . no
C79 C80 1.449(7) . . no
N11 C81 1.102(10) . . yes
C80 H80B 0.9800 . . no
C80 H80C 0.9800 . . no
C80 H80A 0.9800 . . no
C81 C82 1.419(10) . . no
N12 C83 1.147(7) . . yes
C82 H82B 0.9800 . . no
C82 H82C 0.9800 . . no
C82 H82A 0.9800 . . no
C82 H82B 0.9800 . 2_655 no
C82 H82C 0.9800 . 2_655 no
C82 H82A 0.9800 . 2_655 no
C83 C84 1.433(7) . . no
N13 C85 1.117(13) . . yes
C84 H84B 0.9800 . . no
C84 H84C 0.9800 . . no
C84 H84A 0.9800 . . no
C85 C86 1.517(10) . . no
N14A C87A 1.146(16) . . yes
C86 H86B 0.9800 . . no
C86 H86C 0.9800 . . no
C86 H86A 0.9800 . . no
C87A C88A 1.43(3) . . no
N15 C89 1.147(16) . . yes
C88A H88E 0.9800 . . no
C88A H88F 0.9800 . . no
C88A H88D 0.9800 . . no
C89 C90 1.432(16) . . no
N14 C87 1.147(12) . . yes
C90 H90B 0.9800 . . no
C90 H90C 0.9800 . . no
C90 H90A 0.9800 . . no
C87 C88 1.433(16) . . no
C88 H88A 0.9800 . . no
C88 H88B 0.9800 . . no
C88 H88C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Si1 C1 117.39(12) . . . yes
S1 Si1 C25 108.78(12) . . . yes
S1 Si1 C32 108.22(12) . . . yes
C1 Si1 C25 107.77(16) . . . yes
C1 Si1 C32 112.10(15) . . . yes
C25 Si1 C32 101.34(14) . . . yes
C63 Si2 C70 97.59(15) . . . yes
S2 Si2 C63 112.95(11) . . . yes
S2 Si2 C70 109.93(12) . . . yes
S2 Si2 C39 115.55(12) . . . yes
C39 Si2 C70 114.68(14) . . . yes
C39 Si2 C63 104.64(15) . . . yes
C26 N1 C28 121.3(3) . . . yes
C25 N1 C28 127.4(3) . . . yes
C25 N1 C26 111.2(3) . . . yes
C27 N2 C31 121.0(3) . . . yes
C25 N2 C27 110.6(3) . . . yes
C25 N2 C31 128.2(3) . . . yes
C33 N3 C35 121.6(3) . . . yes
C32 N3 C33 110.6(3) . . . yes
C32 N3 C35 127.8(3) . . . yes
C32 N4 C34 111.0(3) . . . yes
C32 N4 C38 128.0(3) . . . yes
C34 N4 C38 121.0(3) . . . yes
Si1 C1 C2 118.4(3) . . . yes
C2 C1 C6 117.2(3) . . . no
Si1 C1 C6 124.1(3) . . . yes
C3 C2 C7 114.0(3) . . . no
C1 C2 C3 120.0(3) . . . no
C1 C2 C7 125.8(3) . . . no
C2 C3 C4 121.6(4) . . . no
C3 C4 C5 119.2(4) . . . no
C4 C5 C6 121.1(4) . . . no
C1 C6 C5 120.4(3) . . . no
C1 C6 C16 123.7(3) . . . no
C5 C6 C16 115.6(3) . . . no
C2 C7 C12 118.8(3) . . . no
C2 C7 C8 121.2(3) . . . no
C8 C7 C12 119.5(3) . . . no
C7 C8 C9 119.1(3) . . . no
C7 C8 C13 122.1(3) . . . no
C9 C8 C13 118.9(3) . . . no
C8 C9 C10 122.2(3) . . . no
C11 C10 C14 121.2(3) . . . no
C9 C10 C14 121.2(3) . . . no
C9 C10 C11 117.6(3) . . . no
C10 C11 C12 122.1(3) . . . no
C7 C12 C15 121.9(3) . . . no
C7 C12 C11 119.5(3) . . . no
C11 C12 C15 118.5(3) . . . no
C17 C16 C21 119.2(3) . . . no
C6 C16 C17 123.1(3) . . . no
C6 C16 C21 117.5(3) . . . no
C18 C17 C22 118.7(4) . . . no
C16 C17 C18 118.9(4) . . . no
C16 C17 C22 122.4(3) . . . no
C17 C18 C19 122.2(4) . . . no
C18 C19 C23 121.5(4) . . . no
C18 C19 C20 117.8(4) . . . no
C20 C19 C23 120.7(4) . . . no
C19 C20 C21 122.1(4) . . . no
C20 C21 C24 119.4(4) . . . no
C16 C21 C24 121.3(3) . . . no
C16 C21 C20 119.2(4) . . . no
N1 C25 N2 104.6(3) . . . yes
Si1 C25 N1 122.6(3) . . . yes
Si1 C25 N2 132.6(3) . . . yes
C27 C26 C29 131.0(3) . . . no
N1 C26 C27 106.5(3) . . . yes
N1 C26 C29 122.5(4) . . . yes
N2 C27 C26 107.1(3) . . . yes
C26 C27 C30 131.0(3) . . . no
N2 C27 C30 121.9(4) . . . yes
Si1 C32 N3 123.6(2) . . . yes
N3 C32 N4 105.1(3) . . . yes
Si1 C32 N4 130.7(3) . . . yes
C34 C33 C36 130.7(3) . . . no
N3 C33 C36 122.1(3) . . . yes
N3 C33 C34 107.2(3) . . . yes
C33 C34 C37 131.1(4) . . . no
N4 C34 C33 106.1(3) . . . yes
N4 C34 C37 122.8(3) . . . yes
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C5 C4 H4 120.00 . . . no
C3 C4 H4 120.00 . . . no
C63 N5 C64 111.1(3) . . . yes
C63 N5 C66 127.3(3) . . . yes
C64 N5 C66 121.3(3) . . . yes
C4 C5 H5 119.00 . . . no
C6 C5 H5 120.00 . . . no
C65 N6 C69 119.9(3) . . . yes
C63 N6 C65 110.4(3) . . . yes
C63 N6 C69 129.2(3) . . . yes
C70 N7 C71 111.0(3) . . . yes
C70 N7 C73 127.4(3) . . . yes
C71 N7 C73 121.6(3) . . . yes
C70 N8 C72 110.6(3) . . . yes
C72 N8 C76 120.5(3) . . . yes
C70 N8 C76 128.6(3) . . . yes
C10 C9 H9 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C8 C13 H13B 110.00 . . . no
C8 C13 H13A 110.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C8 C13 H13C 110.00 . . . no
H13A C13 H13B 109.00 . . . no
C10 C14 H14C 109.00 . . . no
C10 C14 H14A 110.00 . . . no
C10 C14 H14B 110.00 . . . no
H14B C14 H14C 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14A C14 H14B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
C12 C15 H15B 110.00 . . . no
H15B C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
C12 C15 H15A 110.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C21 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 110.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
C19 C23 H23A 110.00 . . . no
C19 C23 H23B 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 109.00 . . . no
C19 C23 H23C 110.00 . . . no
H23B C23 H23C 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
C21 C24 H24A 110.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 110.00 . . . no
H24A C24 H24B 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 110.00 . . . no
N1 C28 H28C 110.00 . . . no
N1 C28 H28A 109.00 . . . no
N1 C28 H28B 109.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
C26 C29 H29C 110.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C27 C30 H30B 109.00 . . . no
H30A C30 H30C 110.00 . . . no
C27 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
C27 C30 H30A 109.00 . . . no
H30B C30 H30C 109.00 . . . no
N2 C31 H31C 110.00 . . . no
H31A C31 H31B 109.00 . . . no
N2 C31 H31B 109.00 . . . no
H31B C31 H31C 109.00 . . . no
H31A C31 H31C 110.00 . . . no
N2 C31 H31A 109.00 . . . no
N3 C35 H35A 109.00 . . . no
H35A C35 H35B 110.00 . . . no
H35A C35 H35C 110.00 . . . no
H35B C35 H35C 109.00 . . . no
N3 C35 H35C 109.00 . . . no
N3 C35 H35B 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36A 110.00 . . . no
H36B C36 H36C 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C33 C36 H36C 110.00 . . . no
H36A C36 H36B 109.00 . . . no
C34 C37 H37B 110.00 . . . no
H37A C37 H37C 110.00 . . . no
C34 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
C34 C37 H37A 109.00 . . . no
H37B C37 H37C 109.00 . . . no
N4 C38 H38C 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 110.00 . . . no
H38A C38 H38B 110.00 . . . no
N4 C38 H38A 109.00 . . . no
N4 C38 H38B 109.00 . . . no
Si2 C39 C40 124.5(2) . . . yes
Si2 C39 C44 117.9(2) . . . yes
C40 C39 C44 117.4(3) . . . no
C39 C40 C41 120.7(3) . . . no
C39 C40 C45 123.3(3) . . . no
C41 C40 C45 116.0(3) . . . no
C40 C41 C42 121.0(3) . . . no
C41 C42 C43 119.1(3) . . . no
C42 C43 C44 121.9(3) . . . no
C39 C44 C43 119.6(3) . . . no
C39 C44 C54 125.8(3) . . . no
C43 C44 C54 114.4(3) . . . no
C40 C45 C46 119.7(3) . . . no
C40 C45 C50 120.9(3) . . . no
C46 C45 C50 119.3(3) . . . no
C45 C46 C47 119.3(4) . . . no
C45 C46 C51 121.2(3) . . . no
C47 C46 C51 119.5(3) . . . no
C46 C47 C48 122.0(4) . . . no
C47 C48 C49 117.8(3) . . . no
C47 C48 C52 121.1(4) . . . no
C49 C48 C52 121.1(4) . . . no
C48 C49 C50 122.1(4) . . . no
C45 C50 C49 119.1(3) . . . no
C45 C50 C53 122.8(3) . . . no
C49 C50 C53 118.1(4) . . . no
C44 C54 C55 117.6(3) . . . no
C44 C54 C59 123.5(3) . . . no
C55 C54 C59 118.3(3) . . . no
C54 C55 C56 119.7(3) . . . no
C54 C55 C60 120.8(3) . . . no
C56 C55 C60 119.5(4) . . . no
C55 C56 C57 122.3(4) . . . no
C56 C57 C58 117.4(4) . . . no
C56 C57 C61 121.4(4) . . . no
C58 C57 C61 121.2(4) . . . no
C57 C58 C59 122.6(4) . . . no
C54 C59 C58 119.3(4) . . . no
C54 C59 C62 123.2(3) . . . no
C58 C59 C62 117.5(3) . . . no
Si2 C63 N5 123.0(2) . . . yes
Si2 C63 N6 132.1(2) . . . yes
N5 C63 N6 104.9(3) . . . yes
N5 C64 C65 106.8(3) . . . yes
N5 C64 C67 122.0(3) . . . yes
C65 C64 C67 131.2(3) . . . no
N6 C65 C64 106.9(3) . . . yes
N6 C65 C68 122.2(3) . . . yes
C64 C65 C68 130.9(3) . . . no
Si2 C70 N7 127.8(2) . . . yes
Si2 C70 N8 126.9(3) . . . yes
N7 C70 N8 104.8(3) . . . yes
N7 C71 C72 106.6(3) . . . yes
N7 C71 C74 122.4(3) . . . yes
C72 C71 C74 131.0(3) . . . no
N8 C72 C71 106.9(3) . . . yes
N8 C72 C75 122.4(4) . . . yes
C71 C72 C75 130.7(4) . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 119.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 119.00 . . . no
C44 C43 H43 119.00 . . . no
C46 C47 H47 119.00 . . . no
C48 C47 H47 119.00 . . . no
C48 C49 H49 119.00 . . . no
C50 C49 H49 119.00 . . . no
C46 C51 H51A 110.00 . . . no
C46 C51 H51B 109.00 . . . no
C46 C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 110.00 . . . no
C48 C52 H52A 110.00 . . . no
C48 C52 H52B 109.00 . . . no
C48 C52 H52C 110.00 . . . no
H52A C52 H52B 110.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C50 C53 H53A 109.00 . . . no
C50 C53 H53B 109.00 . . . no
C50 C53 H53C 110.00 . . . no
H53A C53 H53B 109.00 . . . no
H53A C53 H53C 110.00 . . . no
H53B C53 H53C 109.00 . . . no
C55 C56 H56 119.00 . . . no
C57 C56 H56 119.00 . . . no
C57 C58 H58 119.00 . . . no
C59 C58 H58 119.00 . . . no
C55 C60 H60A 109.00 . . . no
C55 C60 H60B 109.00 . . . no
C55 C60 H60C 110.00 . . . no
H60A C60 H60B 109.00 . . . no
H60A C60 H60C 109.00 . . . no
H60B C60 H60C 110.00 . . . no
C57 C61 H61A 110.00 . . . no
C57 C61 H61B 109.00 . . . no
C57 C61 H61C 110.00 . . . no
H61A C61 H61B 109.00 . . . no
H61A C61 H61C 109.00 . . . no
H61B C61 H61C 109.00 . . . no
C59 C62 H62A 109.00 . . . no
C59 C62 H62B 109.00 . . . no
C59 C62 H62C 109.00 . . . no
H62A C62 H62B 110.00 . . . no
H62A C62 H62C 110.00 . . . no
H62B C62 H62C 109.00 . . . no
N5 C66 H66A 109.00 . . . no
N5 C66 H66B 109.00 . . . no
N5 C66 H66C 109.00 . . . no
H66A C66 H66B 110.00 . . . no
H66A C66 H66C 109.00 . . . no
H66B C66 H66C 109.00 . . . no
C64 C67 H67A 110.00 . . . no
C64 C67 H67B 109.00 . . . no
C64 C67 H67C 110.00 . . . no
H67A C67 H67B 109.00 . . . no
H67A C67 H67C 109.00 . . . no
H67B C67 H67C 109.00 . . . no
C65 C68 H68A 110.00 . . . no
C65 C68 H68B 110.00 . . . no
C65 C68 H68C 109.00 . . . no
H68A C68 H68B 109.00 . . . no
H68A C68 H68C 109.00 . . . no
H68B C68 H68C 109.00 . . . no
N6 C69 H69A 109.00 . . . no
N6 C69 H69B 109.00 . . . no
N6 C69 H69C 109.00 . . . no
H69A C69 H69B 109.00 . . . no
H69A C69 H69C 110.00 . . . no
H69B C69 H69C 109.00 . . . no
N7 C73 H73A 109.00 . . . no
N7 C73 H73B 109.00 . . . no
N7 C73 H73C 109.00 . . . no
H73A C73 H73B 110.00 . . . no
H73A C73 H73C 110.00 . . . no
H73B C73 H73C 110.00 . . . no
C71 C74 H74A 109.00 . . . no
C71 C74 H74B 110.00 . . . no
C71 C74 H74C 110.00 . . . no
H74A C74 H74B 110.00 . . . no
H74A C74 H74C 109.00 . . . no
H74B C74 H74C 109.00 . . . no
C72 C75 H75A 110.00 . . . no
C72 C75 H75B 110.00 . . . no
C72 C75 H75C 109.00 . . . no
H75A C75 H75B 109.00 . . . no
H75A C75 H75C 110.00 . . . no
H75B C75 H75C 109.00 . . . no
N8 C76 H76A 109.00 . . . no
N8 C76 H76B 110.00 . . . no
N8 C76 H76C 109.00 . . . no
H76A C76 H76B 110.00 . . . no
H76A C76 H76C 109.00 . . . no
H76B C76 H76C 109.00 . . . no
N9 C77 C78 179.3(5) . . . yes
C77 C78 H78A 110.00 . . . no
C77 C78 H78B 109.00 . . . no
C77 C78 H78C 110.00 . . . no
H78A C78 H78B 109.00 . . . no
H78A C78 H78C 109.00 . . . no
H78B C78 H78C 110.00 . . . no
N10 C79 C80 178.3(6) . . . yes
C79 C80 H80A 109.00 . . . no
C79 C80 H80B 110.00 . . . no
C79 C80 H80C 110.00 . . . no
H80A C80 H80B 109.00 . . . no
H80A C80 H80C 110.00 . . . no
H80B C80 H80C 109.00 . . . no
N11 C81 C82 180.00(1) . . . yes
C81 C82 H82A 109.00 . . . no
C81 C82 H82B 110.00 . . . no
C81 C82 H82C 109.00 . . . no
C81 C82 H82A 109.00 . . 2_655 no
C81 C82 H82B 110.00 . . 2_655 no
C81 C82 H82C 109.00 . . 2_655 no
H82A C82 H82B 109.00 . . . no
H82A C82 H82C 110.00 . . . no
H82A C82 H82A 141.00 . . 2_655 no
H82A C82 H82B 56.00 . . 2_655 no
H82A C82 H82C 56.00 . . 2_655 no
H82B C82 H82C 109.00 . . . no
H82A C82 H82B 56.00 2_655 . . no
H82B C82 H82B 141.00 . . 2_655 no
H82B C82 H82C 56.00 . . 2_655 no
H82A C82 H82C 56.00 2_655 . . no
H82B C82 H82C 56.00 2_655 . . no
H82C C82 H82C 141.00 . . 2_655 no
H82A C82 H82B 109.00 2_655 . 2_655 no
H82A C82 H82C 110.00 2_655 . 2_655 no
H82B C82 H82C 109.00 2_655 . 2_655 no
N12 C83 C84 179.4(7) . . . yes
C83 C84 H84A 110.00 . . . no
C83 C84 H84B 109.00 . . . no
C83 C84 H84C 110.00 . . . no
H84A C84 H84B 109.00 . . . no
H84A C84 H84C 109.00 . . . no
H84B C84 H84C 109.00 . . . no
N13 C85 C86 167.4(8) . . . yes
C85 C86 H86A 109.00 . . . no
C85 C86 H86B 110.00 . . . no
C85 C86 H86C 109.00 . . . no
H86A C86 H86B 109.00 . . . no
H86A C86 H86C 109.00 . . . no
H86B C86 H86C 110.00 . . . no
N14A C87A C88A 176.8(17) . . . yes
C87A C88A H88D 110.00 . . . no
C87A C88A H88E 110.00 . . . no
C87A C88A H88F 109.00 . . . no
H88D C88A H88E 110.00 . . . no
H88D C88A H88F 109.00 . . . no
H88E C88A H88F 109.00 . . . no
N15 C89 C90 174.2(13) . . . yes
C89 C90 H90A 110.00 . . . no
C89 C90 H90B 109.00 . . . no
C89 C90 H90C 110.00 . . . no
H90A C90 H90B 109.00 . . . no
H90A C90 H90C 110.00 . . . no
H90B C90 H90C 109.00 . . . no
N14 C87 C88 177.0(16) . . . yes
C87 C88 H88A 109.00 . . . no
C87 C88 H88B 109.00 . . . no
C87 C88 H88C 110.00 . . . no
H88A C88 H88B 109.00 . . . no
H88A C88 H88C 110.00 . . . no
H88B C88 H88C 109.00 . . . no

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
S1 Si1 C1 C2 40.3(3) . . . . no
S1 Si1 C1 C6 -146.6(3) . . . . no
C25 Si1 C1 C2 -82.8(3) . . . . no
C25 Si1 C1 C6 90.3(3) . . . . no
C32 Si1 C1 C2 166.5(3) . . . . no
C32 Si1 C1 C6 -20.4(3) . . . . no
S1 Si1 C25 N1 45.0(3) . . . . no
S1 Si1 C25 N2 -129.8(3) . . . . no
C1 Si1 C25 N1 173.3(3) . . . . no
C1 Si1 C25 N2 -1.6(4) . . . . no
C32 Si1 C25 N1 -68.9(3) . . . . no
C32 Si1 C25 N2 116.3(3) . . . . no
S1 Si1 C32 N3 39.5(3) . . . . no
S1 Si1 C32 N4 -129.9(3) . . . . no
C1 Si1 C32 N3 -91.6(3) . . . . no
C1 Si1 C32 N4 99.0(4) . . . . no
C25 Si1 C32 N3 153.8(3) . . . . no
C25 Si1 C32 N4 -15.6(4) . . . . no
S2 Si2 C39 C40 -132.8(3) . . . . no
S2 Si2 C39 C44 53.4(3) . . . . no
C63 Si2 C39 C40 102.3(3) . . . . no
C63 Si2 C39 C44 -71.5(3) . . . . no
C70 Si2 C39 C40 -3.4(4) . . . . no
C70 Si2 C39 C44 -177.2(3) . . . . no
S2 Si2 C63 N5 42.4(3) . . . . no
S2 Si2 C63 N6 -139.7(3) . . . . no
C39 Si2 C63 N5 168.9(3) . . . . no
C39 Si2 C63 N6 -13.2(4) . . . . no
C70 Si2 C63 N5 -73.0(3) . . . . no
C70 Si2 C63 N6 104.9(3) . . . . no
S2 Si2 C70 N7 -147.8(3) . . . . no
S2 Si2 C70 N8 23.2(3) . . . . no
C39 Si2 C70 N7 80.0(3) . . . . no
C39 Si2 C70 N8 -109.0(3) . . . . no
C63 Si2 C70 N7 -30.0(3) . . . . no
C63 Si2 C70 N8 141.0(3) . . . . no
C28 N1 C25 Si1 8.0(5) . . . . no
C28 N1 C25 N2 -175.9(3) . . . . no
C25 N1 C26 C27 0.0(4) . . . . no
C25 N1 C26 C29 -178.9(3) . . . . no
C28 N1 C26 C27 176.0(3) . . . . no
C28 N1 C26 C29 -2.9(5) . . . . no
C26 N1 C25 Si1 -176.3(2) . . . . no
C26 N1 C25 N2 -0.2(4) . . . . no
C31 N2 C25 Si1 -10.1(5) . . . . no
C31 N2 C25 N1 174.4(3) . . . . no
C25 N2 C27 C26 -0.3(4) . . . . no
C25 N2 C27 C30 -178.3(3) . . . . no
C31 N2 C27 C26 -174.9(3) . . . . no
C27 N2 C25 Si1 175.8(3) . . . . no
C27 N2 C25 N1 0.3(4) . . . . no
C31 N2 C27 C30 7.2(5) . . . . no
C35 N3 C32 N4 -179.2(3) . . . . no
C32 N3 C33 C34 1.2(4) . . . . no
C35 N3 C32 Si1 9.1(5) . . . . no
C35 N3 C33 C34 179.6(3) . . . . no
C35 N3 C33 C36 0.0(6) . . . . no
C32 N3 C33 C36 -178.4(4) . . . . no
C33 N3 C32 Si1 -172.5(3) . . . . no
C33 N3 C32 N4 -0.9(4) . . . . no
C38 N4 C32 N3 178.0(4) . . . . no
C32 N4 C34 C33 0.5(4) . . . . no
C32 N4 C34 C37 -179.6(4) . . . . no
C38 N4 C34 C33 -177.5(3) . . . . no
C34 N4 C32 Si1 171.1(3) . . . . no
C34 N4 C32 N3 0.2(4) . . . . no
C38 N4 C32 Si1 -11.2(6) . . . . no
C38 N4 C34 C37 2.5(6) . . . . no
Si1 C1 C2 C7 -19.8(5) . . . . no
C6 C1 C2 C3 -8.1(5) . . . . no
C6 C1 C2 C7 166.6(3) . . . . no
Si1 C1 C6 C5 -165.3(3) . . . . no
Si1 C1 C6 C16 21.9(5) . . . . no
C2 C1 C6 C5 7.9(5) . . . . no
Si1 C1 C2 C3 165.5(3) . . . . no
C2 C1 C6 C16 -164.9(3) . . . . no
C7 C2 C3 C4 -173.2(4) . . . . no
C1 C2 C7 C8 107.7(4) . . . . no
C1 C2 C3 C4 2.1(5) . . . . no
C3 C2 C7 C8 -77.4(4) . . . . no
C3 C2 C7 C12 94.2(4) . . . . no
C1 C2 C7 C12 -80.7(5) . . . . no
C2 C3 C4 C5 4.3(6) . . . . no
C3 C4 C5 C6 -4.5(7) . . . . no
C4 C5 C6 C16 171.6(4) . . . . no
C4 C5 C6 C1 -1.7(6) . . . . no
C5 C6 C16 C17 77.5(5) . . . . no
C1 C6 C16 C21 76.2(5) . . . . no
C1 C6 C16 C17 -109.4(5) . . . . no
C5 C6 C16 C21 -96.9(5) . . . . no
C2 C7 C8 C9 175.4(3) . . . . no
C2 C7 C8 C13 -4.1(5) . . . . no
C2 C7 C12 C15 6.3(5) . . . . no
C8 C7 C12 C11 -3.5(6) . . . . no
C8 C7 C12 C15 178.0(4) . . . . no
C2 C7 C12 C11 -175.2(3) . . . . no
C12 C7 C8 C9 3.9(5) . . . . no
C12 C7 C8 C13 -175.6(4) . . . . no
C7 C8 C9 C10 -1.8(6) . . . . no
C13 C8 C9 C10 177.8(4) . . . . no
C8 C9 C10 C11 -0.8(6) . . . . no
C8 C9 C10 C14 -179.3(4) . . . . no
C14 C10 C11 C12 179.8(4) . . . . no
C9 C10 C11 C12 1.3(6) . . . . no
C10 C11 C12 C7 0.9(6) . . . . no
C10 C11 C12 C15 179.4(4) . . . . no
C6 C16 C17 C18 178.8(4) . . . . no
C21 C16 C17 C22 170.3(4) . . . . no
C6 C16 C21 C20 -179.2(4) . . . . no
C6 C16 C21 C24 4.8(6) . . . . no
C17 C16 C21 C20 6.3(6) . . . . no
C17 C16 C21 C24 -169.8(4) . . . . no
C6 C16 C17 C22 -3.9(6) . . . . no
C21 C16 C17 C18 -7.0(6) . . . . no
C22 C17 C18 C19 -175.2(4) . . . . no
C16 C17 C18 C19 2.2(7) . . . . no
C17 C18 C19 C20 3.3(7) . . . . no
C17 C18 C19 C23 -177.1(4) . . . . no
C23 C19 C20 C21 176.3(4) . . . . no
C18 C19 C20 C21 -4.0(7) . . . . no
C19 C20 C21 C16 -0.7(7) . . . . no
C19 C20 C21 C24 175.5(4) . . . . no
N1 C26 C27 N2 0.2(4) . . . . no
C29 C26 C27 C30 -3.3(7) . . . . no
N1 C26 C27 C30 177.9(4) . . . . no
C29 C26 C27 N2 179.0(4) . . . . no
N3 C33 C34 N4 -1.0(4) . . . . no
N3 C33 C34 C37 179.1(4) . . . . no
C36 C33 C34 N4 178.6(4) . . . . no
C36 C33 C34 C37 -1.4(7) . . . . no
C64 N5 C63 Si2 178.2(2) . . . . no
C64 N5 C63 N6 -0.2(4) . . . . no
C66 N5 C63 Si2 5.2(5) . . . . no
C66 N5 C63 N6 -173.2(3) . . . . no
C63 N5 C64 C65 0.3(4) . . . . no
C63 N5 C64 C67 -179.1(3) . . . . no
C66 N5 C64 C65 173.8(3) . . . . no
C66 N5 C64 C67 -5.6(5) . . . . no
C65 N6 C63 Si2 -178.2(3) . . . . no
C65 N6 C63 N5 0.0(4) . . . . no
C69 N6 C63 Si2 -6.4(6) . . . . no
C69 N6 C63 N5 171.7(3) . . . . no
C63 N6 C65 C64 0.2(4) . . . . no
C63 N6 C65 C68 179.4(3) . . . . no
C69 N6 C65 C64 -172.4(3) . . . . no
C69 N6 C65 C68 6.7(5) . . . . no
C71 N7 C70 Si2 173.5(2) . . . . no
C71 N7 C70 N8 0.9(4) . . . . no
C73 N7 C70 Si2 -6.3(5) . . . . no
C73 N7 C70 N8 -178.9(3) . . . . no
C70 N7 C71 C72 -0.5(4) . . . . no
C70 N7 C71 C74 177.4(3) . . . . no
C73 N7 C71 C72 179.3(3) . . . . no
C73 N7 C71 C74 -2.8(5) . . . . no
C72 N8 C70 Si2 -173.6(2) . . . . no
C72 N8 C70 N7 -0.9(4) . . . . no
C76 N8 C70 Si2 11.9(5) . . . . no
C76 N8 C70 N7 -175.5(3) . . . . no
C70 N8 C72 C71 0.7(4) . . . . no
C70 N8 C72 C75 -177.4(3) . . . . no
C76 N8 C72 C71 175.7(3) . . . . no
C76 N8 C72 C75 -2.3(5) . . . . no
Si2 C39 C40 C41 -168.5(3) . . . . no
Si2 C39 C40 C45 12.9(5) . . . . no
C44 C39 C40 C41 5.3(5) . . . . no
C44 C39 C40 C45 -173.3(3) . . . . no
Si2 C39 C44 C43 168.0(3) . . . . no
Si2 C39 C44 C54 -17.2(5) . . . . no
C40 C39 C44 C43 -6.3(5) . . . . no
C40 C39 C44 C54 168.5(3) . . . . no
C39 C40 C41 C42 -0.3(6) . . . . no
C45 C40 C41 C42 178.4(4) . . . . no
C39 C40 C45 C46 68.3(5) . . . . no
C39 C40 C45 C50 -115.4(4) . . . . no
C41 C40 C45 C46 -110.4(4) . . . . no
C41 C40 C45 C50 65.9(5) . . . . no
C40 C41 C42 C43 -3.9(6) . . . . no
C41 C42 C43 C44 2.9(6) . . . . no
C42 C43 C44 C39 2.3(6) . . . . no
C42 C43 C44 C54 -173.1(4) . . . . no
C39 C44 C54 C55 -80.8(5) . . . . no
C39 C44 C54 C59 108.2(4) . . . . no
C43 C44 C54 C55 94.2(4) . . . . no
C43 C44 C54 C59 -76.7(5) . . . . no
C40 C45 C46 C47 -178.7(3) . . . . no
C40 C45 C46 C51 3.8(5) . . . . no
C50 C45 C46 C47 4.9(5) . . . . no
C50 C45 C46 C51 -172.5(3) . . . . no
C40 C45 C50 C49 177.0(3) . . . . no
C40 C45 C50 C53 -5.4(5) . . . . no
C46 C45 C50 C49 -6.7(5) . . . . no
C46 C45 C50 C53 170.9(3) . . . . no
C45 C46 C47 C48 0.4(5) . . . . no
C51 C46 C47 C48 177.9(3) . . . . no
C46 C47 C48 C49 -3.7(5) . . . . no
C46 C47 C48 C52 175.8(3) . . . . no
C47 C48 C49 C50 1.8(5) . . . . no
C52 C48 C49 C50 -177.7(3) . . . . no
C48 C49 C50 C45 3.4(5) . . . . no
C48 C49 C50 C53 -174.3(3) . . . . no
C44 C54 C55 C56 -178.3(3) . . . . no
C44 C54 C55 C60 -1.1(5) . . . . no
C59 C54 C55 C56 -6.9(5) . . . . no
C59 C54 C55 C60 170.3(3) . . . . no
C44 C54 C59 C58 177.8(3) . . . . no
C44 C54 C59 C62 0.2(5) . . . . no
C55 C54 C59 C58 6.9(5) . . . . no
C55 C54 C59 C62 -170.7(3) . . . . no
C54 C55 C56 C57 1.9(6) . . . . no
C60 C55 C56 C57 -175.4(4) . . . . no
C55 C56 C57 C58 3.0(6) . . . . no
C55 C56 C57 C61 -177.9(4) . . . . no
C56 C57 C58 C59 -3.0(6) . . . . no
C61 C57 C58 C59 177.9(4) . . . . no
C57 C58 C59 C54 -2.0(5) . . . . no
C57 C58 C59 C62 175.7(3) . . . . no
N5 C64 C65 N6 -0.3(4) . . . . no
N5 C64 C65 C68 -179.4(3) . . . . no
C67 C64 C65 N6 179.1(4) . . . . no
C67 C64 C65 C68 0.0(7) . . . . no
N7 C71 C72 N8 -0.1(4) . . . . no
N7 C71 C72 C75 177.7(3) . . . . no
C74 C71 C72 N8 -177.7(3) . . . . no
C74 C71 C72 C75 0.1(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C22 H22A Cl1 0.9800 2.7600 3.646(8) 150.00 6_555 yes
C28 H28A S1 0.9800 2.6200 3.416(3) 138.00 . yes
C28 H28B Cl7 0.9800 2.7500 3.730(4) 177.00 . yes
C28 H28C Cl3 0.9800 2.6700 3.645(4) 172.00 4_564 yes
C35 H35A N12 0.9800 2.4500 3.413(6) 167.00 2_655 yes
C35 H35B S1 0.9800 2.7200 3.348(4) 122.00 . yes
C37 H37B Cl3 0.9800 2.7800 3.692(5) 155.00 4_564 yes
C38 H38A Cl3 0.9800 2.7000 3.588(5) 150.00 4_564 yes
C38 H38C Cl2 0.9800 2.5400 3.474(6) 159.00 6_555 yes
C62 H62A N6 0.9800 2.5600 3.332(5) 136.00 . yes
C66 H66A Cl7 0.9800 2.7100 3.632(4) 156.00 . yes
C66 H66B S2 0.9800 2.5800 3.460(4) 149.00 . yes
C73 H73B N6 0.9800 2.5700 3.155(4) 118.00 . yes
C76 H76C S2 0.9800 2.5300 3.348(3) 141.00 . yes
C78 H78A Cl1 0.9800 2.5000 3.472(8) 172.00 . yes
C78 H78A N13 0.9800 2.5900 3.564(12) 175.00 . yes
C78 H78B Cl3 0.9800 2.6800 3.614(5) 161.00 . yes
C78 H78B Cl8 0.9800 2.8300 3.805(11) 174.00 . yes
C80 H80C Cl1 0.9800 2.7700 3.730(8) 167.00 . yes
C80 H80C N13 0.9800 2.5800 3.536(12) 166.00 . yes
C82 H82A S1 0.9800 2.7400 3.613(5) 149.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

