# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_s15002
_database_code_depnum_ccdc_archive 'CCDC 1526928'
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2014). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2017-01-12 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2014/7 and CIFFIX'

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 S2 Si2'
_chemical_formula_sum            'C52 H56 S2 Si2'
_chemical_formula_weight         801.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1210 0.1128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1769 0.1950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.9931(5)
_cell_length_b                   11.3571(4)
_cell_length_c                   15.9701(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.323(2)
_cell_angle_gamma                90
_cell_volume                     2223.86(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6744
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      32.24

_exptl_crystal_description       'tiny shard'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    0.373
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a polyimide 
scoop, which was fastened in a copper mounting pin. It was placed directly 
into the cold gas stream of a liquid-nitrogen based cryostat (Hope, 1994; 
Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 100K, which is standard 
practice at the ALS (LBNL, Berkeley, CA.) for the majority of flash-cooled 
crystals. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8857
_diffrn_radiation_type           ?
_diffrn_source                   'synchrotron (ALS, LBNL, Berkeley)'
_diffrn_measurement_device_type  'Bruker Photon-100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            23319
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.799
_diffrn_reflns_theta_max         32.358
_diffrn_reflns_theta_full        32.101
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             4102
_reflns_number_gt                2698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+0.9807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4102
_refine_ls_number_parameters     306
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.87343(6) 0.14205(7) 0.81016(5) 0.0502(2) Uani 1 1 d D . . . .
C1 C 0.6384(2) 0.3524(2) 0.59271(15) 0.0352(6) Uani 1 1 d . . . . .
C2 C 0.59828(19) 0.4588(2) 0.61244(15) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.6314(2) 0.5055(2) 0.70054(15) 0.0357(6) Uani 1 1 d . . . . .
H3 H 0.6832 0.4625 0.7465 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5926(2) 0.6078(2) 0.72185(15) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.5147(2) 0.6772(2) 0.65253(15) 0.0364(6) Uani 1 1 d . . . . .
C6 C 0.4764(2) 0.7866(2) 0.66810(17) 0.0431(6) Uani 1 1 d . . . . .
H6 H 0.5014 0.8188 0.7263 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4020(2) 0.8497(2) 0.59971(17) 0.0468(7) Uani 1 1 d . . . . .
H7 H 0.3782 0.9249 0.6118 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3627(2) 0.8051(2) 0.51561(16) 0.0434(6) Uani 1 1 d . . . . .
H8 H 0.3108 0.8488 0.4703 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3987(2) 0.6945(2) 0.49519(15) 0.0361(6) Uani 1 1 d . . . . .
C10 C 0.47701(19) 0.6302(2) 0.56379(15) 0.0331(5) Uani 1 1 d . . . . .
C11 C 0.51828(19) 0.5225(2) 0.54361(14) 0.0327(5) Uani 1 1 d . . . . .
C12 C 0.7148(2) 0.2854(2) 0.66210(16) 0.0396(6) Uani 1 1 d . . . . .
C13 C 0.7772(2) 0.2273(2) 0.72043(17) 0.0450(7) Uani 1 1 d . . . . .
C14 C 0.8135(2) -0.0082(2) 0.80979(17) 0.0482(7) Uani 1 1 d D . . . .
H14 H 0.8716 -0.0586 0.8509 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7170(3) -0.0069(3) 0.8449(3) 0.0766(11) Uani 1 1 d D . . . .
H15A H 0.6581 0.0415 0.8058 0.115 Uiso 1 1 calc R U . . .
H15B H 0.7405 0.0261 0.9049 0.115 Uiso 1 1 calc R U . . .
H15C H 0.6906 -0.0875 0.8462 0.115 Uiso 1 1 calc R U . . .
C16 C 0.7774(4) -0.0680(3) 0.7185(2) 0.0902(12) Uani 1 1 d D . . . .
H16A H 0.7497 -0.1470 0.7234 0.135 Uiso 1 1 calc R U . . .
H16B H 0.8398 -0.0740 0.6971 0.135 Uiso 1 1 calc R U . . .
H16C H 0.7198 -0.0212 0.6765 0.135 Uiso 1 1 calc R U . . .
C17 C 0.9943(9) 0.1285(13) 0.7658(9) 0.0643(19) Uani 0.390(3) 1 d D U P A 1
H17 H 1.0330 0.2059 0.7732 0.077 Uiso 0.390(3) 1 calc R U P A 1
C18 C 1.0781(11) 0.0302(12) 0.8177(9) 0.085(3) Uani 0.390(3) 1 d D U P A 1
H18A H 1.1021 0.0470 0.8815 0.127 Uiso 0.390(3) 1 calc R U P A 1
H18B H 1.0426 -0.0470 0.8064 0.127 Uiso 0.390(3) 1 calc R U P A 1
H18C H 1.1414 0.0301 0.7973 0.127 Uiso 0.390(3) 1 calc R U P A 1
C19 C 0.9676(8) 0.0886(10) 0.6715(7) 0.084(2) Uani 0.390(3) 1 d D U P A 1
H19A H 0.9154 0.1434 0.6321 0.126 Uiso 0.390(3) 1 calc R U P A 1
H19B H 1.0344 0.0867 0.6558 0.126 Uiso 0.390(3) 1 calc R U P A 1
H19C H 0.9356 0.0096 0.6649 0.126 Uiso 0.390(3) 1 calc R U P A 1
C17' C 1.0166(7) 0.1683(10) 0.8090(7) 0.0643(19) Uani 0.363(3) 1 d D U P A 2
H17' H 1.0433 0.2476 0.8339 0.077 Uiso 0.363(3) 1 calc R U P A 2
C18' C 1.1050(16) 0.0743(16) 0.8473(10) 0.085(3) Uani 0.363(3) 1 d D U P A 2
H18D H 1.1195 0.0672 0.9113 0.127 Uiso 0.363(3) 1 calc R U P A 2
H18E H 1.0797 -0.0016 0.8187 0.127 Uiso 0.363(3) 1 calc R U P A 2
H18F H 1.1720 0.0975 0.8363 0.127 Uiso 0.363(3) 1 calc R U P A 2
C19' C 1.0116(9) 0.1599(11) 0.7121(7) 0.084(2) Uani 0.363(3) 1 d D U P A 2
H19D H 0.9574 0.2157 0.6761 0.126 Uiso 0.363(3) 1 calc R U P A 2
H19E H 1.0834 0.1788 0.7079 0.126 Uiso 0.363(3) 1 calc R U P A 2
H19F H 0.9910 0.0797 0.6902 0.126 Uiso 0.363(3) 1 calc R U P A 2
C17" C 1.0032(12) 0.118(2) 0.7810(13) 0.0643(19) Uani 0.247(3) 1 d D U P A 3
H17" H 0.9952 0.0596 0.7322 0.077 Uiso 0.247(3) 1 calc R U P A 3
C18" C 1.0923(19) 0.083(2) 0.8731(13) 0.085(3) Uani 0.247(3) 1 d D U P A 3
H18G H 1.0736 0.0067 0.8927 0.127 Uiso 0.247(3) 1 calc R U P A 3
H18H H 1.1641 0.0781 0.8657 0.127 Uiso 0.247(3) 1 calc R U P A 3
H18I H 1.0940 0.1431 0.9176 0.127 Uiso 0.247(3) 1 calc R U P A 3
C19" C 1.0510(12) 0.2337(14) 0.7679(12) 0.084(2) Uani 0.247(3) 1 d D U P A 3
H19G H 1.0051 0.2693 0.7122 0.126 Uiso 0.247(3) 1 calc R U P A 3
H19H H 1.0546 0.2863 0.8174 0.126 Uiso 0.247(3) 1 calc R U P A 3
H19I H 1.1246 0.2212 0.7655 0.126 Uiso 0.247(3) 1 calc R U P A 3
C20 C 0.880(3) 0.2186(14) 0.9157(10) 0.077(2) Uani 0.61(2) 1 d D U P A 1
H20 H 0.8027 0.2152 0.9153 0.092 Uiso 0.61(2) 1 calc R U P A 1
C21 C 0.9056(13) 0.351(1) 0.9236(9) 0.076(3) Uani 0.61(2) 1 d D U P A 1
H21A H 0.8927 0.3826 0.9763 0.114 Uiso 0.61(2) 1 calc R U P A 1
H21B H 0.8585 0.3916 0.8706 0.114 Uiso 0.61(2) 1 calc R U P A 1
H21C H 0.9822 0.3631 0.9288 0.114 Uiso 0.61(2) 1 calc R U P A 1
C22 C 0.944(3) 0.160(2) 1.0041(19) 0.13(1) Uani 0.61(2) 1 d D U P A 1
H22A H 1.0204 0.1508 1.0075 0.196 Uiso 0.61(2) 1 calc R U P A 1
H22B H 0.9126 0.0831 1.0081 0.196 Uiso 0.61(2) 1 calc R U P A 1
H22C H 0.9407 0.2101 1.0533 0.196 Uiso 0.61(2) 1 calc R U P A 1
C20' C 0.892(4) 0.233(2) 0.9126(16) 0.077(2) Uani 0.39(2) 1 d D U P A 2
H20' H 0.8210 0.2449 0.9232 0.092 Uiso 0.39(2) 1 calc R U P A 2
C21' C 0.9424(18) 0.3522(18) 0.9003(15) 0.076(3) Uani 0.39(2) 1 d D U P A 2
H21D H 0.9523 0.4015 0.9528 0.114 Uiso 0.39(2) 1 calc R U P A 2
H21E H 0.8938 0.3921 0.8477 0.114 Uiso 0.39(2) 1 calc R U P A 2
H21F H 1.0133 0.3385 0.8928 0.114 Uiso 0.39(2) 1 calc R U P A 2
C22' C 0.974(6) 0.170(4) 0.991(3) 0.13(1) Uani 0.39(2) 1 d D U P A 2
H22D H 1.0424 0.1577 0.9780 0.196 Uiso 0.39(2) 1 calc R U P A 2
H22E H 0.9446 0.0935 0.9999 0.196 Uiso 0.39(2) 1 calc R U P A 2
H22F H 0.9890 0.2178 1.0445 0.196 Uiso 0.39(2) 1 calc R U P A 2
C23 C 0.6256(18) 0.646(7) 0.8161(10) 0.0366(10) Uani 0.662(3) 1 d D U P B 1
C24 C 0.5667(9) 0.6764(14) 0.8655(9) 0.0484(10) Uani 0.662(3) 1 d D U P B 1
H24 H 0.4901 0.6880 0.8413 0.058 Uiso 0.662(3) 1 calc R U P B 1
C25 C 0.6259(9) 0.691(2) 0.9584(7) 0.0528(16) Uani 0.662(3) 1 d D U P B 1
H25 H 0.5934 0.7071 1.0024 0.063 Uiso 0.662(3) 1 calc R U P B 1
C26 C 0.7334(10) 0.6781(16) 0.9745(7) 0.052(2) Uani 0.662(3) 1 d D U P B 1
H26 H 0.7870 0.6873 1.0313 0.062 Uiso 0.662(3) 1 calc R U P B 1
S1 S 0.76293(10) 0.6431(2) 0.87887(13) 0.0471(5) Uani 0.662(3) 1 d D U P B 1
C23' C 0.632(3) 0.645(14) 0.816(2) 0.0366(10) Uani 0.338(3) 1 d D U P B 2
C24' C 0.7335(12) 0.639(2) 0.8713(11) 0.0471(5) Uani 0.338(3) 1 d D U P B 2
H24' H 0.7940 0.6222 0.8522 0.056 Uiso 0.338(3) 1 calc R U P B 2
C25' C 0.745(2) 0.660(3) 0.9625(15) 0.052(2) Uani 0.338(3) 1 d D U P B 2
H25' H 0.8117 0.6553 1.0104 0.062 Uiso 0.338(3) 1 calc R U P B 2
C26' C 0.6479(19) 0.686(5) 0.9707(15) 0.0528(16) Uani 0.338(3) 1 d D U P B 2
H26' H 0.6389 0.7081 1.0253 0.063 Uiso 0.338(3) 1 calc R U P B 2
S1' S 0.5420(4) 0.6761(7) 0.8722(4) 0.0484(10) Uani 0.338(3) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C13 1.836(3) . ?
Si1 C20 1.874(9) . ?
Si1 C14 1.875(3) . ?
Si1 C20' 1.883(13) . ?
Si1 C17' 1.890(9) . ?
Si1 C17" 1.912(13) . ?
Si1 C17 1.931(10) . ?
C1 C2 1.392(3) . ?
C1 C9 1.428(3) 3_666 ?
C1 C12 1.437(3) . ?
C2 C3 1.430(3) . ?
C2 C11 1.434(3) . ?
C3 C4 1.354(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.460(3) . ?
C4 C23' 1.48(3) . ?
C4 C23 1.486(14) . ?
C5 C6 1.391(3) . ?
C5 C10 1.440(3) . ?
C6 C7 1.394(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.366(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 C1 1.428(3) 3_666 ?
C10 C11 1.415(3) . ?
C11 C11 1.410(4) 3_666 ?
C12 C13 1.208(3) . ?
C14 C15 1.533(4) . ?
C14 C16 1.535(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.499(13) . ?
C17 C18 1.588(11) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17' C19' 1.531(12) . ?
C17' C18' 1.539(11) . ?
C17' H17' 1.0000 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C17" C19" 1.500(15) . ?
C17" C18" 1.591(14) . ?
C17" H17" 1.0000 . ?
C18" H18G 0.9800 . ?
C18" H18H 0.9800 . ?
C18" H18I 0.9800 . ?
C19" H19G 0.9800 . ?
C19" H19H 0.9800 . ?
C19" H19I 0.9800 . ?
C20 C22 1.533(10) . ?
C20 C21 1.536(9) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20' C22' 1.530(14) . ?
C20' C21' 1.542(14) . ?
C20' H20' 1.0000 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C24 1.31(2) . ?
C23 S1 1.733(19) . ?
C24 C25 1.438(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.341(8) . ?
C25 H25 0.9500 . ?
C26 S1 1.739(8) . ?
C26 H26 0.9500 . ?
C23' C24' 1.32(3) . ?
C23' S1' 1.74(3) . ?
C24' C25' 1.43(2) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.344(14) . ?
C25' H25' 0.9500 . ?
C26' S1' 1.717(19) . ?
C26' H26' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Si1 C20 105.8(9) . . ?
C13 Si1 C14 107.63(13) . . ?
C20 Si1 C14 108.6(5) . . ?
C13 Si1 C20' 104.2(14) . . ?
C14 Si1 C20' 115.9(8) . . ?
C13 Si1 C17' 109.1(3) . . ?
C14 Si1 C17' 123.5(3) . . ?
C20' Si1 C17' 94.5(14) . . ?
C13 Si1 C17" 108.3(5) . . ?
C14 Si1 C17" 105.5(7) . . ?
C13 Si1 C17 100.5(4) . . ?
C20 Si1 C17 124.6(10) . . ?
C14 Si1 C17 108.3(4) . . ?
C2 C1 C9 121.1(2) . 3_666 ?
C2 C1 C12 120.0(2) . . ?
C9 C1 C12 118.8(2) 3_666 . ?
C1 C2 C3 122.1(2) . . ?
C1 C2 C11 119.7(2) . . ?
C3 C2 C11 118.2(2) . . ?
C4 C3 C2 123.4(2) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 C23' 118(5) . . ?
C5 C4 C23' 123(5) . . ?
C3 C4 C23 120(2) . . ?
C5 C4 C23 120(2) . . ?
C6 C5 C10 118.8(2) . . ?
C6 C5 C4 123.1(2) . . ?
C10 C5 C4 118.1(2) . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 C1 121.9(2) . 3_666 ?
C10 C9 C1 119.1(2) . 3_666 ?
C11 C10 C9 119.7(2) . . ?
C11 C10 C5 120.9(2) . . ?
C9 C10 C5 119.3(2) . . ?
C11 C11 C10 120.6(3) 3_666 . ?
C11 C11 C2 119.7(3) 3_666 . ?
C10 C11 C2 119.7(2) . . ?
C13 C12 C1 178.5(3) . . ?
C12 C13 Si1 178.8(3) . . ?
C15 C14 C16 108.8(3) . . ?
C15 C14 Si1 112.3(2) . . ?
C16 C14 Si1 113.7(2) . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
Si1 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 101.7(9) . . ?
C19 C17 Si1 116.5(8) . . ?
C18 C17 Si1 111.4(9) . . ?
C19 C17 H17 108.9 . . ?
C18 C17 H17 108.9 . . ?
Si1 C17 H17 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19' C17' C18' 97.7(9) . . ?
C19' C17' Si1 106.8(7) . . ?
C18' C17' Si1 119.6(11) . . ?
C19' C17' H17' 110.6 . . ?
C18' C17' H17' 110.6 . . ?
Si1 C17' H17' 110.6 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C19" C17" C18" 97.9(15) . . ?
C19" C17" Si1 110.3(12) . . ?
C18" C17" Si1 104.0(12) . . ?
C19" C17" H17" 114.4 . . ?
C18" C17" H17" 114.4 . . ?
Si1 C17" H17" 114.4 . . ?
C17" C18" H18G 109.5 . . ?
C17" C18" H18H 109.5 . . ?
H18G C18" H18H 109.5 . . ?
C17" C18" H18I 109.5 . . ?
H18G C18" H18I 109.5 . . ?
H18H C18" H18I 109.5 . . ?
C17" C19" H19G 109.5 . . ?
C17" C19" H19H 109.5 . . ?
H19G C19" H19H 109.5 . . ?
C17" C19" H19I 109.5 . . ?
H19G C19" H19I 109.5 . . ?
H19H C19" H19I 109.5 . . ?
C22 C20 C21 108.0(11) . . ?
C22 C20 Si1 118.5(19) . . ?
C21 C20 Si1 118.1(10) . . ?
C22 C20 H20 103.3 . . ?
C21 C20 H20 103.3 . . ?
Si1 C20 H20 103.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22' C20' C21' 107.6(17) . . ?
C22' C20' Si1 108(3) . . ?
C21' C20' Si1 108.0(15) . . ?
C22' C20' H20' 111.1 . . ?
C21' C20' H20' 111.1 . . ?
Si1 C20' H20' 111.1 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24 C23 C4 130.8(16) . . ?
C24 C23 S1 110.5(8) . . ?
C4 C23 S1 118.5(12) . . ?
C23 C24 C25 115.5(12) . . ?
C23 C24 H24 122.2 . . ?
C25 C24 H24 122.2 . . ?
C26 C25 C24 110.6(12) . . ?
C26 C25 H25 124.7 . . ?
C24 C25 H25 124.7 . . ?
C25 C26 S1 112.(1) . . ?
C25 C26 H26 124.0 . . ?
S1 C26 H26 124.0 . . ?
C23 S1 C26 91.1(6) . . ?
C24' C23' C4 127(3) . . ?
C24' C23' S1' 110.9(12) . . ?
C4 C23' S1' 121(3) . . ?
C23' C24' C25' 114.7(18) . . ?
C23' C24' H24' 122.7 . . ?
C25' C24' H24' 122.7 . . ?
C26' C25' C24' 111(2) . . ?
C26' C25' H25' 124.7 . . ?
C24' C25' H25' 124.7 . . ?
C25' C26' S1' 113(2) . . ?
C25' C26' H26' 123.6 . . ?
S1' C26' H26' 123.6 . . ?
C26' S1' C23' 90.8(12) . . ?

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
C9 C1 C2 C3 177.8(2) 3_666 . . . ?
C12 C1 C2 C3 0.5(4) . . . . ?
C9 C1 C2 C11 0.1(4) 3_666 . . . ?
C12 C1 C2 C11 -177.2(2) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C11 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C4 C23' 179(5) . . . . ?
C2 C3 C4 C23 176(2) . . . . ?
C3 C4 C5 C6 -175.8(2) . . . . ?
C23' C4 C5 C6 4(5) . . . . ?
C23 C4 C5 C6 7(3) . . . . ?
C3 C4 C5 C10 3.5(4) . . . . ?
C23' C4 C5 C10 -177(5) . . . . ?
C23 C4 C5 C10 -174(3) . . . . ?
C10 C5 C6 C7 0.7(4) . . . . ?
C4 C5 C6 C7 -180.0(2) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C1 -178.0(3) . . . 3_666 ?
C8 C9 C10 C11 -176.6(2) . . . . ?
C1 C9 C10 C11 1.2(3) 3_666 . . . ?
C8 C9 C10 C5 2.1(4) . . . . ?
C1 C9 C10 C5 179.9(2) 3_666 . . . ?
C6 C5 C10 C11 176.3(2) . . . . ?
C4 C5 C10 C11 -3.0(3) . . . . ?
C6 C5 C10 C9 -2.4(4) . . . . ?
C4 C5 C10 C9 178.3(2) . . . . ?
C9 C10 C11 C11 -0.7(4) . . . 3_666 ?
C5 C10 C11 C11 -179.4(3) . . . 3_666 ?
C9 C10 C11 C2 179.1(2) . . . . ?
C5 C10 C11 C2 0.4(3) . . . . ?
C1 C2 C11 C11 -0.6(4) . . . 3_666 ?
C3 C2 C11 C11 -178.4(3) . . . 3_666 ?
C1 C2 C11 C10 179.6(2) . . . . ?
C3 C2 C11 C10 1.8(3) . . . . ?
C13 Si1 C14 C15 -72.6(2) . . . . ?
C20 Si1 C14 C15 41.5(10) . . . . ?
C20' Si1 C14 C15 43.5(17) . . . . ?
C17' Si1 C14 C15 158.8(4) . . . . ?
C17" Si1 C14 C15 171.9(6) . . . . ?
C17 Si1 C14 C15 179.5(4) . . . . ?
C13 Si1 C14 C16 51.4(3) . . . . ?
C20 Si1 C14 C16 165.6(10) . . . . ?
C20' Si1 C14 C16 167.6(17) . . . . ?
C17' Si1 C14 C16 -77.2(5) . . . . ?
C17" Si1 C14 C16 -64.1(6) . . . . ?
C17 Si1 C14 C16 -56.5(5) . . . . ?
C13 Si1 C17' C19' -44.9(8) . . . . ?
C14 Si1 C17' C19' 83.0(8) . . . . ?
C20' Si1 C17' C19' -151.7(13) . . . . ?
C13 Si1 C17' C18' -154.4(9) . . . . ?
C14 Si1 C17' C18' -26.5(11) . . . . ?
C20' Si1 C17' C18' 98.8(15) . . . . ?
C13 Si1 C20 C22 173.3(14) . . . . ?
C14 Si1 C20 C22 57.9(15) . . . . ?
C17 Si1 C20 C22 -71.5(16) . . . . ?
C13 Si1 C20 C21 -53(2) . . . . ?
C14 Si1 C20 C21 -168.7(16) . . . . ?
C17 Si1 C20 C21 62(2) . . . . ?
C13 Si1 C20' C22' -178(2) . . . . ?
C14 Si1 C20' C22' 64(2) . . . . ?
C17' Si1 C20' C22' -67(2) . . . . ?
C13 Si1 C20' C21' -62(3) . . . . ?
C14 Si1 C20' C21' 179.6(18) . . . . ?
C17' Si1 C20' C21' 49(3) . . . . ?
C3 C4 C23 C24 -126(6) . . . . ?
C5 C4 C23 C24 51(9) . . . . ?
C3 C4 C23 S1 48(6) . . . . ?
C5 C4 C23 S1 -134(4) . . . . ?
C4 C23 C24 C25 171(6) . . . . ?
S1 C23 C24 C25 -5(6) . . . . ?
C23 C24 C25 C26 5(5) . . . . ?
C24 C25 C26 S1 -2(2) . . . . ?
C24 C23 S1 C26 3(5) . . . . ?
C4 C23 S1 C26 -173(5) . . . . ?
C25 C26 S1 C23 0(3) . . . . ?
C3 C4 C23' C24' 42(15) . . . . ?
C5 C4 C23' C24' -138(11) . . . . ?
C3 C4 C23' S1' -125(8) . . . . ?
C5 C4 C23' S1' 55(12) . . . . ?
C4 C23' C24' C25' -169(10) . . . . ?
S1' C23' C24' C25' 0(12) . . . . ?
C23' C24' C25' C26' -3(9) . . . . ?
C24' C25' C26' S1' 4(5) . . . . ?
C25' C26' S1' C23' -4(6) . . . . ?
C24' C23' S1' C26' 2(10) . . . . ?
C4 C23' S1' C26' 172(10) . . . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.044


####################################################################### 
# 
# 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_x14415
_database_code_depnum_ccdc_archive 'CCDC 1526927'
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2016). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2017-01-12 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6

_shelx_SHELXL_version_number     2016/6

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H86 N2 O4 Si2'
_chemical_formula_sum            'C76 H86 N2 O4 Si2'
_chemical_formula_weight         1147.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5286(8)
_cell_length_b                   13.2963(16)
_cell_length_c                   15.0772(19)
_cell_angle_alpha                64.392(9)
_cell_angle_beta                 89.430(9)
_cell_angle_gamma                89.359(8)
_cell_volume                     1541.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    2608
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      67.90

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            19592
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.250
_diffrn_reflns_theta_max         68.179
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.977

_reflns_number_total             5469
_reflns_number_gt                3128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.1132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5469
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1619
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.75939(10) 1.03707(8) 0.19462(8) 0.0367(3) Uani 1 1 d . . . . .
N1 N 1.7472(3) 0.6420(3) 0.7286(2) 0.0375(7) Uani 1 1 d . . . . .
O1 O 1.8310(2) 0.8186(2) 0.6213(2) 0.0449(7) Uani 1 1 d . . . . .
O2 O 1.6011(2) 0.4813(2) 0.8035(2) 0.0421(6) Uani 1 1 d . . . . .
C1 C 0.5627(3) 0.6962(3) 0.3709(3) 0.0314(8) Uani 1 1 d . . . . .
C2 C 0.6467(3) 0.6176(3) 0.4505(3) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.8002(3) 0.6390(3) 0.4746(3) 0.0322(8) Uani 1 1 d . . . . .
H3A H 0.846516 0.708885 0.434668 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8837(3) 0.5643(3) 0.5520(3) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.8144(3) 0.4562(3) 0.6141(3) 0.0337(8) Uani 1 1 d . . . . .
C6 C 0.8918(4) 0.3755(3) 0.6933(3) 0.0367(9) Uani 1 1 d . . . . .
H6A H 0.993458 0.390719 0.709410 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8242(4) 0.2720(3) 0.7502(3) 0.0382(9) Uani 1 1 d . . . . .
H7A H 0.881324 0.217335 0.803201 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6769(4) 0.2486(3) 0.7304(3) 0.0365(9) Uani 1 1 d . . . . .
H8A H 0.632235 0.178173 0.770530 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5900(3) 0.3270(3) 0.6515(3) 0.0325(8) Uani 1 1 d . . . . .
C10 C 0.6601(3) 0.4323(3) 0.5923(3) 0.0317(8) Uani 1 1 d . . . . .
C11 C 0.5758(3) 0.5114(3) 0.5109(3) 0.0306(8) Uani 1 1 d . . . . .
C12 C 0.6305(3) 0.8032(3) 0.3117(3) 0.0336(8) Uani 1 1 d . . . . .
C13 C 0.6830(3) 0.8942(3) 0.2626(3) 0.0359(8) Uani 1 1 d . . . . .
C14 C 0.5909(4) 1.1394(3) 0.1687(3) 0.0420(9) Uani 1 1 d . . . . .
H14A H 0.548988 1.152858 0.102764 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4540(4) 1.0955(3) 0.2416(3) 0.0512(11) Uani 1 1 d . . . . .
H15A H 0.421125 1.023027 0.246158 0.077 Uiso 1 1 calc R U . . .
H15B H 0.487410 1.086947 0.306553 0.077 Uiso 1 1 calc R U . . .
H15C H 0.366016 1.148359 0.218886 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6445(4) 1.2527(3) 0.1604(3) 0.0506(11) Uani 1 1 d . . . . .
H16A H 0.731923 1.279738 0.113575 0.076 Uiso 1 1 calc R U . . .
H16B H 0.557142 1.306209 0.137350 0.076 Uiso 1 1 calc R U . . .
H16C H 0.678537 1.244797 0.225017 0.076 Uiso 1 1 calc R U . . .
C17 C 0.8493(4) 1.0473(3) 0.0769(3) 0.0406(9) Uani 1 1 d . . . . .
H17A H 0.927783 0.985332 0.094712 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7287(4) 1.0328(3) 0.0071(3) 0.0468(10) Uani 1 1 d . . . . .
H18A H 0.672463 0.962580 0.042318 0.070 Uiso 1 1 calc R U . . .
H18B H 0.653752 1.095176 -0.015330 0.070 Uiso 1 1 calc R U . . .
H18C H 0.783677 1.031536 -0.049777 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9379(4) 1.1574(3) 0.0222(3) 0.0487(10) Uani 1 1 d . . . . .
H19A H 1.013967 1.166215 0.066551 0.073 Uiso 1 1 calc R U . . .
H19B H 0.993133 1.156243 -0.034712 0.073 Uiso 1 1 calc R U . . .
H19C H 0.863209 1.219883 -0.000265 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9134(4) 1.0551(3) 0.2757(3) 0.0389(9) Uani 1 1 d . . . . .
H20A H 0.946689 1.134910 0.244029 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0581(4) 0.9836(3) 0.2836(3) 0.0464(10) Uani 1 1 d . . . . .
H21A H 1.097849 1.000306 0.217517 0.070 Uiso 1 1 calc R U . . .
H21B H 1.139248 1.000017 0.320922 0.070 Uiso 1 1 calc R U . . .
H21C H 1.030298 0.904616 0.317387 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8486(4) 1.0312(4) 0.3774(3) 0.0477(10) Uani 1 1 d . . . . .
H22A H 0.755741 1.077923 0.370675 0.072 Uiso 1 1 calc R U . . .
H22B H 0.819742 0.952373 0.411675 0.072 Uiso 1 1 calc R U . . .
H22C H 0.928692 1.047774 0.415211 0.072 Uiso 1 1 calc R U . . .
C23 C 1.0433(3) 0.5889(3) 0.5725(3) 0.0354(8) Uani 1 1 d . . . . .
H23A H 1.105958 0.526230 0.612176 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1104(4) 0.6873(3) 0.5426(3) 0.0390(9) Uani 1 1 d . . . . .
H24A H 1.049955 0.751172 0.502889 0.047 Uiso 1 1 calc R U . . .
C25 C 1.2710(4) 0.7053(3) 0.5660(3) 0.0362(9) Uani 1 1 d . . . . .
C26 C 1.3449(4) 0.8076(3) 0.5099(3) 0.0372(9) Uani 1 1 d . . . . .
H26A H 1.288976 0.863540 0.457120 0.045 Uiso 1 1 calc R U . . .
C27 C 1.4963(4) 0.8301(3) 0.5287(3) 0.0374(9) Uani 1 1 d . . . . .
H27A H 1.544200 0.899742 0.489772 0.045 Uiso 1 1 calc R U . . .
C28 C 1.5746(4) 0.7478(3) 0.6060(3) 0.0360(9) Uani 1 1 d . . . . .
C29 C 1.7320(4) 0.7464(3) 0.6483(3) 0.0375(9) Uani 1 1 d . . . . .
C30 C 1.6153(4) 0.5754(3) 0.7408(3) 0.0367(9) Uani 1 1 d . . . . .
C31 C 1.5038(3) 0.6455(3) 0.6619(3) 0.0341(8) Uani 1 1 d . . . . .
C32 C 1.3547(3) 0.6226(3) 0.6437(3) 0.0345(8) Uani 1 1 d . . . . .
H32A H 1.308710 0.552300 0.682769 0.041 Uiso 1 1 calc R U . . .
C33 C 1.8880(4) 0.6063(3) 0.7894(3) 0.0403(9) Uani 1 1 d . . . . .
H33A H 1.980121 0.644366 0.748821 0.048 Uiso 1 1 calc R U . . .
H33B H 1.903139 0.525057 0.811842 0.048 Uiso 1 1 calc R U . . .
C34 C 1.8800(4) 0.6313(3) 0.8788(3) 0.0403(9) Uani 1 1 d . . . . .
H34A H 1.843733 0.709240 0.857381 0.048 Uiso 1 1 calc R U . . .
H34B H 1.987024 0.625298 0.905525 0.048 Uiso 1 1 calc R U . . .
C35 C 1.7716(4) 0.5543(3) 0.9611(3) 0.043(1) Uani 1 1 d . . . . .
H35A H 1.663236 0.563411 0.935701 0.052 Uiso 1 1 calc R U . . .
H35B H 1.804090 0.475939 0.980272 0.052 Uiso 1 1 calc R U . . .
C36 C 1.7723(4) 0.5766(3) 1.0518(3) 0.0430(9) Uani 1 1 d . . . . .
H36A H 1.729679 0.510361 1.107959 0.052 Uiso 1 1 calc R U . . .
H36B H 1.882263 0.585446 1.067367 0.052 Uiso 1 1 calc R U . . .
C37 C 1.6799(4) 0.6777(3) 1.0428(3) 0.0436(9) Uani 1 1 d . . . . .
H37A H 1.568292 0.666943 1.031759 0.052 Uiso 1 1 calc R U . . .
H37B H 1.717856 0.743491 0.984373 0.052 Uiso 1 1 calc R U . . .
C38 C 1.6913(4) 0.7015(3) 1.1322(3) 0.0487(10) Uani 1 1 d . . . . .
H38A H 1.631981 0.769569 1.120501 0.073 Uiso 1 1 calc R U . . .
H38B H 1.801468 0.711436 1.144165 0.073 Uiso 1 1 calc R U . . .
H38C H 1.647745 0.638741 1.189675 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C13 1.848(4) . ?
Si1 C17 1.876(4) . ?
Si1 C20 1.889(4) . ?
Si1 C14 1.891(4) . ?
N1 C29 1.398(5) . ?
N1 C30 1.400(4) . ?
N1 C33 1.463(4) . ?
O1 C29 1.215(4) . ?
O2 C30 1.206(4) . ?
C1 C2 1.401(5) . ?
C1 C9 1.419(4) 2_666 ?
C1 C12 1.437(5) . ?
C2 C3 1.426(4) . ?
C2 C11 1.445(4) . ?
C3 C4 1.361(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.462(5) . ?
C4 C23 1.470(4) . ?
C5 C6 1.380(5) . ?
C5 C10 1.431(4) . ?
C6 C7 1.396(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.364(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.406(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.429(4) . ?
C10 C11 1.419(5) . ?
C11 C11 1.405(6) 2_666 ?
C12 C13 1.202(5) . ?
C14 C16 1.532(5) . ?
C14 C15 1.533(5) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.537(5) . ?
C17 C18 1.551(5) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(5) . ?
C20 C22 1.524(5) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.320(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.466(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.406(5) . ?
C25 C32 1.406(5) . ?
C26 C27 1.388(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27A 0.9500 . ?
C28 C31 1.394(5) . ?
C28 C29 1.488(5) . ?
C30 C31 1.494(5) . ?
C31 C32 1.368(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.521(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.531(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.506(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Si1 C17 107.78(16) . . ?
C13 Si1 C20 106.31(16) . . ?
C17 Si1 C20 110.66(15) . . ?
C13 Si1 C14 108.63(15) . . ?
C17 Si1 C14 110.74(18) . . ?
C20 Si1 C14 112.49(17) . . ?
C29 N1 C30 112.0(3) . . ?
C29 N1 C33 123.3(3) . . ?
C30 N1 C33 124.6(3) . . ?
C2 C1 C9 121.2(3) . 2_666 ?
C2 C1 C12 119.7(3) . . ?
C9 C1 C12 119.1(3) 2_666 . ?
C1 C2 C3 122.3(3) . . ?
C1 C2 C11 119.2(3) . . ?
C3 C2 C11 118.5(3) . . ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C23 121.4(3) . . ?
C5 C4 C23 119.5(3) . . ?
C6 C5 C10 118.3(3) . . ?
C6 C5 C4 122.7(3) . . ?
C10 C5 C4 119.0(3) . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C1 122.0(3) . 2_666 ?
C8 C9 C10 118.2(3) . . ?
C1 C9 C10 119.8(3) 2_666 . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C5 120.8(3) . . ?
C9 C10 C5 120.1(3) . . ?
C11 C11 C10 121.1(4) 2_666 . ?
C11 C11 C2 119.7(4) 2_666 . ?
C10 C11 C2 119.2(3) . . ?
C13 C12 C1 177.9(4) . . ?
C12 C13 Si1 175.8(3) . . ?
C16 C14 C15 110.4(3) . . ?
C16 C14 Si1 112.3(2) . . ?
C15 C14 Si1 114.0(3) . . ?
C16 C14 H14A 106.5 . . ?
C15 C14 H14A 106.5 . . ?
Si1 C14 H14A 106.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.7(3) . . ?
C19 C17 Si1 111.7(3) . . ?
C18 C17 Si1 113.2(2) . . ?
C19 C17 H17A 107.3 . . ?
C18 C17 H17A 107.3 . . ?
Si1 C17 H17A 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.8(3) . . ?
C21 C20 Si1 111.5(3) . . ?
C22 C20 Si1 111.8(2) . . ?
C21 C20 H20A 107.5 . . ?
C22 C20 H20A 107.5 . . ?
Si1 C20 H20A 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C4 128.0(3) . . ?
C24 C23 H23A 116.0 . . ?
C4 C23 H23A 116.0 . . ?
C23 C24 C25 124.9(4) . . ?
C23 C24 H24A 117.5 . . ?
C25 C24 H24A 117.5 . . ?
C26 C25 C32 118.4(3) . . ?
C26 C25 C24 119.8(3) . . ?
C32 C25 C24 121.8(3) . . ?
C27 C26 C25 122.6(3) . . ?
C27 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
C28 C27 C26 117.6(3) . . ?
C28 C27 H27A 121.2 . . ?
C26 C27 H27A 121.2 . . ?
C27 C28 C31 120.7(3) . . ?
C27 C28 C29 131.3(3) . . ?
C31 C28 C29 108.0(3) . . ?
O1 C29 N1 124.9(3) . . ?
O1 C29 C28 129.0(4) . . ?
N1 C29 C28 106.1(3) . . ?
O2 C30 N1 124.8(3) . . ?
O2 C30 C31 129.5(3) . . ?
N1 C30 C31 105.7(3) . . ?
C32 C31 C28 122.1(3) . . ?
C32 C31 C30 129.7(3) . . ?
C28 C31 C30 108.2(3) . . ?
C31 C32 C25 118.6(3) . . ?
C31 C32 H32A 120.7 . . ?
C25 C32 H32A 120.7 . . ?
N1 C33 C34 113.1(3) . . ?
N1 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N1 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 114.4(3) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 113.5(3) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 115.1(3) . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 113.7(3) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
C9 C1 C2 C3 -179.9(3) 2_666 . . . ?
C12 C1 C2 C3 -1.0(5) . . . . ?
C9 C1 C2 C11 -0.3(5) 2_666 . . . ?
C12 C1 C2 C11 178.5(3) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C11 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C23 178.3(3) . . . . ?
C3 C4 C5 C6 179.3(3) . . . . ?
C23 C4 C5 C6 1.2(5) . . . . ?
C3 C4 C5 C10 -0.6(5) . . . . ?
C23 C4 C5 C10 -178.8(3) . . . . ?
C10 C5 C6 C7 1.3(5) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
C5 C6 C7 C8 -1.6(6) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C7 C8 C9 C1 179.3(3) . . . 2_666 ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 178.4(3) . . . . ?
C1 C9 C10 C11 -0.9(5) 2_666 . . . ?
C8 C9 C10 C5 -0.4(5) . . . . ?
C1 C9 C10 C5 -179.6(3) 2_666 . . . ?
C6 C5 C10 C11 -179.0(3) . . . . ?
C4 C5 C10 C11 0.9(5) . . . . ?
C6 C5 C10 C9 -0.3(5) . . . . ?
C4 C5 C10 C9 179.7(3) . . . . ?
C9 C10 C11 C11 1.3(6) . . . 2_666 ?
C5 C10 C11 C11 -180.0(4) . . . 2_666 ?
C9 C10 C11 C2 -179.6(3) . . . . ?
C5 C10 C11 C2 -0.8(5) . . . . ?
C1 C2 C11 C11 -0.1(6) . . . 2_666 ?
C3 C2 C11 C11 179.5(4) . . . 2_666 ?
C1 C2 C11 C10 -179.2(3) . . . . ?
C3 C2 C11 C10 0.4(5) . . . . ?
C13 Si1 C14 C16 151.9(3) . . . . ?
C17 Si1 C14 C16 -89.9(3) . . . . ?
C20 Si1 C14 C16 34.5(3) . . . . ?
C13 Si1 C14 C15 25.4(3) . . . . ?
C17 Si1 C14 C15 143.6(3) . . . . ?
C20 Si1 C14 C15 -92.0(3) . . . . ?
C13 Si1 C17 C19 -171.5(2) . . . . ?
C20 Si1 C17 C19 -55.7(3) . . . . ?
C14 Si1 C17 C19 69.8(3) . . . . ?
C13 Si1 C17 C18 64.0(3) . . . . ?
C20 Si1 C17 C18 179.8(3) . . . . ?
C14 Si1 C17 C18 -54.7(3) . . . . ?
C13 Si1 C20 C21 69.4(3) . . . . ?
C17 Si1 C20 C21 -47.4(3) . . . . ?
C14 Si1 C20 C21 -171.9(2) . . . . ?
C13 Si1 C20 C22 -55.3(3) . . . . ?
C17 Si1 C20 C22 -172.0(3) . . . . ?
C14 Si1 C20 C22 63.5(3) . . . . ?
C3 C4 C23 C24 20.3(6) . . . . ?
C5 C4 C23 C24 -161.6(4) . . . . ?
C4 C23 C24 C25 -179.9(3) . . . . ?
C23 C24 C25 C26 162.6(4) . . . . ?
C23 C24 C25 C32 -17.5(6) . . . . ?
C32 C25 C26 C27 -0.4(6) . . . . ?
C24 C25 C26 C27 179.6(3) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C27 C28 C31 0.8(5) . . . . ?
C26 C27 C28 C29 -176.7(4) . . . . ?
C30 N1 C29 O1 -178.8(3) . . . . ?
C33 N1 C29 O1 -1.1(6) . . . . ?
C30 N1 C29 C28 1.0(4) . . . . ?
C33 N1 C29 C28 178.7(3) . . . . ?
C27 C28 C29 O1 -2.6(7) . . . . ?
C31 C28 C29 O1 179.6(4) . . . . ?
C27 C28 C29 N1 177.6(4) . . . . ?
C31 C28 C29 N1 -0.2(4) . . . . ?
C29 N1 C30 O2 178.5(4) . . . . ?
C33 N1 C30 O2 0.8(6) . . . . ?
C29 N1 C30 C31 -1.4(4) . . . . ?
C33 N1 C30 C31 -179.1(3) . . . . ?
C27 C28 C31 C32 -0.7(6) . . . . ?
C29 C28 C31 C32 177.3(3) . . . . ?
C27 C28 C31 C30 -178.7(3) . . . . ?
C29 C28 C31 C30 -0.7(4) . . . . ?
O2 C30 C31 C32 3.6(7) . . . . ?
N1 C30 C31 C32 -176.5(4) . . . . ?
O2 C30 C31 C28 -178.6(4) . . . . ?
N1 C30 C31 C28 1.2(4) . . . . ?
C28 C31 C32 C25 0.1(5) . . . . ?
C30 C31 C32 C25 177.6(4) . . . . ?
C26 C25 C32 C31 0.5(5) . . . . ?
C24 C25 C32 C31 -179.5(3) . . . . ?
C29 N1 C33 C34 92.5(4) . . . . ?
C30 N1 C33 C34 -90.1(4) . . . . ?
N1 C33 C34 C35 74.2(4) . . . . ?
C33 C34 C35 C36 176.8(3) . . . . ?
C34 C35 C36 C37 76.7(4) . . . . ?
C35 C36 C37 C38 -176.4(3) . . . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052



