# 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_p-TES-CBDP
_database_code_depnum_ccdc_archive 'CCDC 1570598'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
1,4,9,12-tetrakis(triethylsilylethynyl)-cyclobuta[1,2-b:3,4-b']diphenazine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H68 N4 Si4'
_chemical_formula_weight         909.50

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

_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                   7.1883(5)
_cell_length_b                   13.2447(9)
_cell_length_c                   15.0899(10)
_cell_angle_alpha                74.083(2)
_cell_angle_beta                 85.474(2)
_cell_angle_gamma                85.631(2)
_cell_volume                     1375.04(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    48
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37254
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4987
_reflns_number_gt                2770
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²+1.3871P] 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     SHELXL
_refine_ls_extinction_coef       0.010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4987
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2545
_refine_ls_wR_factor_gt          0.2116
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4565(2) 1.23668(11) 0.48826(9) 0.0729(5) Uani 1 1 d . . . . .
Si2 Si 0.1380(2) 0.55686(11) 1.15217(10) 0.0750(5) Uani 1 1 d . . . . .
C1 C 0.9327(6) 1.0322(3) 0.9401(3) 0.0487(10) Uani 1 1 d . . . . .
C2 C 0.8253(6) 1.0597(3) 0.8672(3) 0.0527(11) Uani 1 1 d . . . . .
H2A H 0.8519 1.1154 0.8158 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6662(6) 0.9973(3) 0.8738(3) 0.0476(10) Uani 1 1 d . . . . .
C4 C 0.4068(5) 0.9627(3) 0.8115(3) 0.0468(10) Uani 1 1 d . . . . .
C5 C 0.2826(6) 0.9866(3) 0.7374(3) 0.0529(10) Uani 1 1 d . . . . .
C6 C 0.1336(6) 0.9266(3) 0.7454(3) 0.0615(12) Uani 1 1 d . . . . .
H6A H 0.0514 0.9424 0.6982 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1008(6) 0.8415(3) 0.8230(3) 0.0606(12) Uani 1 1 d . . . . .
H7A H -0.0020 0.8020 0.8253 0.073 Uiso 1 1 calc R U . . .
C8 C 0.2136(6) 0.8149(3) 0.8948(3) 0.0502(10) Uani 1 1 d . . . . .
C9 C 0.3721(5) 0.8769(3) 0.8900(3) 0.0467(10) Uani 1 1 d . . . . .
C10 C 0.6308(6) 0.9107(3) 0.9547(3) 0.0471(10) Uani 1 1 d . . . . .
C11 C 0.7515(6) 0.8849(3) 1.0295(3) 0.0503(10) Uani 1 1 d . . . . .
H11A H 0.7306 0.8294 1.0818 0.060 Uiso 1 1 calc R U . . .
C12 C 0.8971(6) 0.9459(3) 1.0195(3) 0.0485(10) Uani 1 1 d . . . . .
C13 C 0.3227(6) 1.0713(3) 0.6569(3) 0.0559(11) Uani 1 1 d . . . . .
C14 C 0.3623(6) 1.1390(4) 0.5897(3) 0.0636(12) Uani 1 1 d . . . . .
C15 C 0.4454(13) 1.1897(7) 0.3851(5) 0.141(3) Uani 1 1 d . . . . .
H15A H 0.4824 1.2466 0.3324 0.169 Uiso 1 1 calc R U . . .
H15B H 0.5411 1.1331 0.3890 0.169 Uiso 1 1 calc R U . . .
C16 C 0.2822(11) 1.1536(7) 0.3642(6) 0.146(3) Uani 1 1 d . . . . .
H16A H 0.3041 1.1326 0.3080 0.218 Uiso 1 1 calc R U . . .
H16B H 0.2444 1.0945 0.4135 0.218 Uiso 1 1 calc R U . . .
H16C H 0.1853 1.2088 0.3565 0.218 Uiso 1 1 calc R U . . .
C17 C 0.3148(17) 1.3615(6) 0.4730(6) 0.191(5) Uani 1 1 d . . . . .
H17A H 0.3885 1.4148 0.4309 0.230 Uiso 1 1 calc R U . . .
H17B H 0.2077 1.3547 0.4402 0.230 Uiso 1 1 calc R U . . .
C18 C 0.2474(17) 1.4025(7) 0.5416(8) 0.203(5) Uani 1 1 d . . . . .
H18A H 0.1782 1.4677 0.5164 0.305 Uiso 1 1 calc R U . . .
H18B H 0.1665 1.3543 0.5834 0.305 Uiso 1 1 calc R U . . .
H18C H 0.3490 1.4150 0.5741 0.305 Uiso 1 1 calc R U . . .
C19 C 0.7000(12) 1.2508(10) 0.5072(7) 0.222(6) Uani 1 1 d . . . . .
H19A H 0.7625 1.2775 0.4468 0.267 Uiso 1 1 calc R U . . .
H19B H 0.6996 1.3058 0.5385 0.267 Uiso 1 1 calc R U . . .
C20 C 0.8132(10) 1.1676(9) 0.5552(7) 0.200(5) Uani 1 1 d . . . . .
H20A H 0.9352 1.1913 0.5575 0.300 Uiso 1 1 calc R U . . .
H20B H 0.7597 1.1413 0.6169 0.300 Uiso 1 1 calc R U . . .
H20C H 0.8231 1.1127 0.5245 0.300 Uiso 1 1 calc R U . . .
C21 C 0.1810(6) 0.7293(3) 0.9747(3) 0.0551(11) Uani 1 1 d . . . . .
C22 C 0.1576(6) 0.6580(3) 1.0422(3) 0.0633(12) Uani 1 1 d . . . . .
C23 C -0.1034(10) 0.5170(7) 1.1733(6) 0.164(4) Uani 1 1 d . . . . .
H23A H -0.1843 0.5790 1.1734 0.197 Uiso 1 1 calc R U . . .
H23B H -0.1344 0.4924 1.1217 0.197 Uiso 1 1 calc R U . . .
C24 C -0.1492(11) 0.4338(7) 1.2605(5) 0.167(4) Uani 1 1 d . . . . .
H24A H -0.2790 0.4198 1.2637 0.251 Uiso 1 1 calc R U . . .
H24B H -0.0739 0.3706 1.2608 0.251 Uiso 1 1 calc R U . . .
H24C H -0.1240 0.4576 1.3127 0.251 Uiso 1 1 calc R U . . .
C25 C 0.3143(14) 0.4478(7) 1.1499(6) 0.173(4) Uani 1 1 d . . . . .
H25A H 0.4372 0.4753 1.1446 0.207 Uiso 1 1 calc R U . . .
H25B H 0.3029 0.3954 1.2089 0.207 Uiso 1 1 calc R U . . .
C26 C 0.3069(14) 0.3951(6) 1.0781(7) 0.166(4) Uani 1 1 d . . . . .
H26A H 0.4049 0.3406 1.0845 0.249 Uiso 1 1 calc R U . . .
H26B H 0.1881 0.3648 1.0834 0.249 Uiso 1 1 calc R U . . .
H26C H 0.3229 0.4449 1.0188 0.249 Uiso 1 1 calc R U . . .
C27 C 0.1940(14) 0.6224(7) 1.2409(5) 0.157(3) Uani 1 1 d . . . . .
H27A H 0.0984 0.6777 1.2426 0.188 Uiso 1 1 calc R U . . .
H27B H 0.1882 0.5713 1.3008 0.188 Uiso 1 1 calc R U . . .
C28 C 0.3851(13) 0.6701(7) 1.2254(6) 0.155(3) Uani 1 1 d . . . . .
H28A H 0.4020 0.7020 1.2740 0.232 Uiso 1 1 calc R U . . .
H28B H 0.4816 0.6159 1.2255 0.232 Uiso 1 1 calc R U . . .
H28C H 0.3917 0.7225 1.1671 0.232 Uiso 1 1 calc R U . . .
N1 N 0.5553(5) 1.0217(2) 0.8036(2) 0.0503(8) Uani 1 1 d . . . . .
N2 N 0.4843(4) 0.8520(2) 0.9612(2) 0.0482(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C19 1.827(8) . ?
Si1 C14 1.833(4) . ?
Si1 C15 1.837(7) . ?
Si1 C17 1.842(9) . ?
Si2 C22 1.828(5) . ?
Si2 C23 1.831(7) . ?
Si2 C25 1.853(9) . ?
Si2 C27 1.866(9) . ?
C1 C2 1.346(5) . ?
C1 C12 1.433(5) . ?
C1 C12 1.490(6) 2_777 ?
C2 C3 1.443(5) . ?
C3 N1 1.329(5) . ?
C3 C10 1.449(5) . ?
C4 N1 1.349(5) . ?
C4 C9 1.420(5) . ?
C4 C5 1.438(5) . ?
C5 C6 1.361(6) . ?
C5 C13 1.436(5) . ?
C6 C7 1.404(6) . ?
C7 C8 1.357(6) . ?
C8 C21 1.429(5) . ?
C8 C9 1.440(5) . ?
C9 N2 1.347(5) . ?
C10 N2 1.337(5) . ?
C10 C11 1.429(5) . ?
C11 C12 1.345(5) . ?
C12 C1 1.490(6) 2_777 ?
C13 C14 1.187(5) . ?
C15 C16 1.390(10) . ?
C17 C18 1.338(11) . ?
C19 C20 1.386(11) . ?
C21 C22 1.194(5) . ?
C23 C24 1.498(8) . ?
C25 C26 1.447(11) . ?
C27 C28 1.530(11) . ?

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
C19 Si1 C14 107.3(3) . . ?
C19 Si1 C15 109.7(5) . . ?
C14 Si1 C15 109.4(3) . . ?
C19 Si1 C17 112.2(6) . . ?
C14 Si1 C17 109.4(3) . . ?
C15 Si1 C17 108.8(4) . . ?
C22 Si2 C23 108.8(3) . . ?
C22 Si2 C25 109.0(3) . . ?
C23 Si2 C25 114.2(5) . . ?
C22 Si2 C27 105.2(3) . . ?
C23 Si2 C27 109.7(5) . . ?
C25 Si2 C27 109.5(5) . . ?
C2 C1 C12 123.5(4) . . ?
C2 C1 C12 146.0(4) . 2_777 ?
C12 C1 C12 90.5(3) . 2_777 ?
C1 C2 C3 115.7(3) . . ?
N1 C3 C2 118.0(3) . . ?
N1 C3 C10 121.6(3) . . ?
C2 C3 C10 120.4(4) . . ?
N1 C4 C9 121.8(4) . . ?
N1 C4 C5 118.8(3) . . ?
C9 C4 C5 119.4(4) . . ?
C6 C5 C13 122.4(4) . . ?
C6 C5 C4 118.7(4) . . ?
C13 C5 C4 118.9(4) . . ?
C5 C6 C7 121.6(4) . . ?
C8 C7 C6 122.3(4) . . ?
C7 C8 C21 123.0(4) . . ?
C7 C8 C9 118.1(4) . . ?
C21 C8 C9 118.9(4) . . ?
N2 C9 C4 121.3(3) . . ?
N2 C9 C8 118.7(3) . . ?
C4 C9 C8 119.9(4) . . ?
N2 C10 C11 118.0(3) . . ?
N2 C10 C3 120.8(3) . . ?
C11 C10 C3 121.2(3) . . ?
C12 C11 C10 115.7(3) . . ?
C11 C12 C1 123.6(4) . . ?
C11 C12 C1 147.0(4) . 2_777 ?
C1 C12 C1 89.5(3) . 2_777 ?
C14 C13 C5 177.4(5) . . ?
C13 C14 Si1 172.2(4) . . ?
C16 C15 Si1 121.8(6) . . ?
C18 C17 Si1 124.9(8) . . ?
C20 C19 Si1 122.5(7) . . ?
C22 C21 C8 178.5(5) . . ?
C21 C22 Si2 173.4(4) . . ?
C24 C23 Si2 117.3(5) . . ?
C26 C25 Si2 117.7(7) . . ?
C28 C27 Si2 115.2(6) . . ?
C3 N1 C4 116.9(3) . . ?
C10 N2 C9 117.4(3) . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_o-TIPS-CBDP
_database_code_depnum_ccdc_archive 'CCDC 1570599'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
2,3,10,11-tetrakis(triisopropylsilylethynyl)-cyclobuta[1,2-b:3,4-b']diphenazine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H92 N4 Si4'
_chemical_formula_weight         1077.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   11.3043(5)
_cell_length_b                   12.8623(7)
_cell_length_c                   13.6784(7)
_cell_angle_alpha                66.8512(15)
_cell_angle_beta                 71.1741(14)
_cell_angle_gamma                70.6227(14)
_cell_volume                     1682.21(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    293
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60357
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6101
_reflns_number_gt                4298
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1153P)²+0.7536P] 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_extinction_coef       .
_refine_ls_number_reflns         6101
_refine_ls_number_parameters     343
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.070
_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 0.62544(8) 0.67241(8) 0.10490(7) 0.0724(3) Uani 1 1 d . . . . .
Si2 Si 0.85734(11) 0.11527(8) 0.26364(10) 0.0926(4) Uani 1 1 d . . . . .
N1 N 1.2439(2) 0.34005(18) 0.44269(19) 0.0598(6) Uani 1 1 d . . . . .
N2 N 1.1391(2) 0.58308(18) 0.38851(18) 0.0568(6) Uani 1 1 d . . . . .
C1 C 1.2984(3) 0.4094(2) 0.4553(2) 0.0546(6) Uani 1 1 d . . . . .
C2 C 1.4168(3) 0.3579(2) 0.4920(2) 0.0642(7) Uani 1 1 d . . . . .
H2B H 1.4528 0.2782 0.5099 0.077 Uiso 1 1 calc R U . . .
C3 C 1.4721(3) 0.4313(2) 0.4990(2) 0.0578(7) Uani 1 1 d . . . . .
C4 C 1.4159(3) 0.5545(2) 0.4762(2) 0.0574(7) Uani 1 1 d . . . . .
C5 C 1.3039(3) 0.6067(2) 0.4447(2) 0.0588(7) Uani 1 1 d . . . . .
H5A H 1.2674 0.6857 0.4332 0.071 Uiso 1 1 calc R U . . .
C6 C 1.2439(2) 0.5332(2) 0.4299(2) 0.0533(6) Uani 1 1 d . . . . .
C7 C 1.0868(2) 0.5130(2) 0.3720(2) 0.0526(6) Uani 1 1 d . . . . .
C8 C 0.9803(3) 0.5624(2) 0.3222(2) 0.0590(7) Uani 1 1 d . . . . .
H8A H 0.9462 0.6423 0.3034 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9265(2) 0.4948(2) 0.3012(2) 0.0560(6) Uani 1 1 d . . . . .
C10 C 0.9761(3) 0.3709(2) 0.3334(2) 0.0568(6) Uani 1 1 d . . . . .
C11 C 1.0779(3) 0.3226(2) 0.3825(2) 0.0596(7) Uani 1 1 d . . . . .
H11A H 1.1085 0.2422 0.4046 0.071 Uiso 1 1 calc R U . . .
C12 C 1.1377(2) 0.3912(2) 0.4008(2) 0.0539(6) Uani 1 1 d . . . . .
C13 C 0.8242(3) 0.5483(2) 0.2439(2) 0.0633(7) Uani 1 1 d . . . . .
C14 C 0.7428(3) 0.5966(3) 0.1916(3) 0.0716(8) Uani 1 1 d . . . . .
C15 C 0.5650(4) 0.8251(3) 0.1088(4) 0.1025(13) Uani 1 1 d . . . . .
H15A H 0.5016 0.8649 0.0631 0.123 Uiso 1 1 calc R U . . .
C16 C 0.4968(6) 0.8315(5) 0.2213(5) 0.150(2) Uani 1 1 d . . . . .
H16A H 0.4309 0.7889 0.2509 0.225 Uiso 1 1 calc R U . . .
H16B H 0.5573 0.7984 0.2674 0.225 Uiso 1 1 calc R U . . .
H16C H 0.4586 0.9113 0.2175 0.225 Uiso 1 1 calc R U . . .
C17 C 0.6696(6) 0.8922(5) 0.0609(6) 0.163(2) Uani 1 1 d . . . . .
H17A H 0.7126 0.8875 -0.0108 0.245 Uiso 1 1 calc R U . . .
H17B H 0.6319 0.9721 0.0567 0.245 Uiso 1 1 calc R U . . .
H17C H 0.7306 0.8592 0.1067 0.245 Uiso 1 1 calc R U . . .
C18 C 0.7122(5) 0.6697(6) -0.0359(4) 0.1304(18) Uani 1 1 d . . . . .
H18A H 0.7705 0.7192 -0.0520 0.157 Uiso 1 1 calc R U . . .
C19 C 0.8016(8) 0.5712(7) -0.0505(5) 0.206(4) Uani 1 1 d . . . . .
H19A H 0.8426 0.5323 0.0102 0.309 Uiso 1 1 calc R U . . .
H19B H 0.7597 0.5202 -0.0555 0.309 Uiso 1 1 calc R U . . .
H19C H 0.8651 0.5922 -0.1165 0.309 Uiso 1 1 calc R U . . .
C20 C 0.6364(6) 0.7442(7) -0.1225(4) 0.167(3) Uani 1 1 d . . . . .
H20A H 0.5778 0.8097 -0.1022 0.250 Uiso 1 1 calc R U . . .
H20B H 0.6942 0.7711 -0.1908 0.250 Uiso 1 1 calc R U . . .
H20C H 0.5888 0.6991 -0.1297 0.250 Uiso 1 1 calc R U . . .
C21 C 0.4924(4) 0.5943(4) 0.1687(3) 0.0956(12) Uani 1 1 d . . . . .
H21A H 0.4614 0.5977 0.2433 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5381(6) 0.4648(5) 0.1809(4) 0.1400(19) Uani 1 1 d . . . . .
H22A H 0.6112 0.4312 0.2138 0.210 Uiso 1 1 calc R U . . .
H22B H 0.4700 0.4266 0.2262 0.210 Uiso 1 1 calc R U . . .
H22C H 0.5619 0.4554 0.1104 0.210 Uiso 1 1 calc R U . . .
C23 C 0.3755(4) 0.6541(6) 0.1165(5) 0.160(2) Uani 1 1 d . . . . .
H23A H 0.3503 0.7350 0.1105 0.239 Uiso 1 1 calc R U . . .
H23B H 0.3975 0.6467 0.0452 0.239 Uiso 1 1 calc R U . . .
H23C H 0.3056 0.6180 0.1611 0.239 Uiso 1 1 calc R U . . .
C24 C 0.9237(3) 0.2972(3) 0.3111(3) 0.0662(7) Uani 1 1 d . . . . .
C25 C 0.8904(3) 0.2287(3) 0.2932(3) 0.0781(9) Uani 1 1 d . . . . .
C26 C 0.8360(6) 0.1778(5) 0.1194(5) 0.1279(17) Uani 1 1 d . . . . .
H26A H 0.7541 0.2362 0.1212 0.154 Uiso 1 1 calc R U . . .
C27 C 0.8197(9) 0.0918(6) 0.0774(7) 0.226(4) Uani 1 1 d . . . . .
H27A H 0.7569 0.0508 0.1303 0.339 Uiso 1 1 calc R U . . .
H27B H 0.7914 0.1328 0.0102 0.339 Uiso 1 1 calc R U . . .
H27C H 0.9004 0.0373 0.0651 0.339 Uiso 1 1 calc R U . . .
C28 C 0.9319(8) 0.2410(8) 0.0391(6) 0.202(3) Uani 1 1 d . . . . .
H28A H 0.9418 0.2954 0.0663 0.302 Uiso 1 1 calc R U . . .
H28B H 1.0129 0.1868 0.0267 0.302 Uiso 1 1 calc R U . . .
H28C H 0.9038 0.2823 -0.0281 0.302 Uiso 1 1 calc R U . . .
C29 C 0.6952(8) 0.0913(8) 0.3591(7) 0.186(3) Uani 1 1 d . . . . .
H29A H 0.7173 0.0096 0.3628 0.224 Uiso 1 1 calc R U . . .
C30 C 0.5946(10) 0.1120(19) 0.3303(11) 0.471(16) Uani 1 1 d . . . . .
H30A H 0.6125 0.1310 0.2525 0.706 Uiso 1 1 calc R U . . .
H30B H 0.5589 0.0447 0.3646 0.706 Uiso 1 1 calc R U . . .
H30C H 0.5341 0.1764 0.3513 0.706 Uiso 1 1 calc R U . . .
C31 C 0.7001(10) 0.0580(8) 0.4783(7) 0.226(4) Uani 1 1 d . . . . .
H31A H 0.7870 0.0457 0.4830 0.340 Uiso 1 1 calc R U . . .
H31B H 0.6458 0.1197 0.5068 0.340 Uiso 1 1 calc R U . . .
H31C H 0.6707 -0.0121 0.5201 0.340 Uiso 1 1 calc R U . . .
C32 C 0.9963(8) -0.0116(5) 0.2851(7) 0.179(3) Uani 1 1 d . U . . .
H32A H 0.9658 -0.0317 0.3644 0.215 Uiso 1 1 calc R U . . .
C33 C 1.1049(8) -0.0079(8) 0.2908(13) 0.347(9) Uani 1 1 d . . . . .
H33A H 1.1010 0.0688 0.2885 0.521 Uiso 1 1 calc R U . . .
H33B H 1.1260 -0.0635 0.3579 0.521 Uiso 1 1 calc R U . . .
H33C H 1.1697 -0.0260 0.2304 0.521 Uiso 1 1 calc R U . . .
C34 C 0.9765(12) -0.1221(5) 0.2870(10) 0.290(6) Uani 1 1 d . . . . .
H34A H 0.8898 -0.1098 0.2820 0.436 Uiso 1 1 calc R U . . .
H34B H 1.0353 -0.1449 0.2264 0.436 Uiso 1 1 calc R U . . .
H34C H 0.9916 -0.1824 0.3539 0.436 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 C14 1.834(3) . ?
Si1 C18 1.866(5) . ?
Si1 C15 1.869(4) . ?
Si1 C21 1.871(4) . ?
Si2 C25 1.832(3) . ?
Si2 C32 1.854(6) . ?
Si2 C26 1.878(5) . ?
Si2 C29 1.917(7) . ?
N1 C1 1.326(3) . ?
N1 C12 1.351(3) . ?
N2 C6 1.333(3) . ?
N2 C7 1.346(3) . ?
C1 C2 1.438(4) . ?
C1 C6 1.445(4) . ?
C2 C3 1.339(4) . ?
C3 C4 1.443(4) . ?
C3 C4 1.494(4) 2_866 ?
C4 C5 1.342(4) . ?
C4 C3 1.494(4) 2_866 ?
C5 C6 1.435(4) . ?
C7 C8 1.414(3) . ?
C7 C12 1.416(4) . ?
C8 C9 1.367(4) . ?
C9 C13 1.434(4) . ?
C9 C10 1.436(4) . ?
C10 C11 1.363(4) . ?
C10 C24 1.436(4) . ?
C11 C12 1.406(4) . ?
C13 C14 1.201(4) . ?
C15 C16 1.504(7) . ?
C15 C17 1.519(7) . ?
C18 C19 1.374(8) . ?
C18 C20 1.508(6) . ?
C21 C22 1.527(7) . ?
C21 C23 1.533(6) . ?
C24 C25 1.194(4) . ?
C26 C28 1.469(8) . ?
C26 C27 1.513(7) . ?
C29 C30 1.235(11) . ?
C29 C31 1.530(10) . ?
C32 C33 1.273(9) . ?
C32 C34 1.500(9) . ?

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
C14 Si1 C18 107.12(19) . . ?
C14 Si1 C15 107.25(16) . . ?
C18 Si1 C15 110.8(2) . . ?
C14 Si1 C21 105.89(17) . . ?
C18 Si1 C21 114.9(2) . . ?
C15 Si1 C21 110.4(2) . . ?
C25 Si2 C32 106.6(2) . . ?
C25 Si2 C26 106.98(19) . . ?
C32 Si2 C26 113.4(3) . . ?
C25 Si2 C29 105.1(3) . . ?
C32 Si2 C29 115.8(4) . . ?
C26 Si2 C29 108.3(3) . . ?
C1 N1 C12 116.8(2) . . ?
C6 N2 C7 117.0(2) . . ?
N1 C1 C2 117.7(2) . . ?
N1 C1 C6 121.7(2) . . ?
C2 C1 C6 120.6(2) . . ?
C3 C2 C1 116.0(2) . . ?
C2 C3 C4 123.2(2) . . ?
C2 C3 C4 146.7(3) . 2_866 ?
C4 C3 C4 90.1(2) . 2_866 ?
C5 C4 C3 123.2(2) . . ?
C5 C4 C3 146.8(3) . 2_866 ?
C3 C4 C3 89.9(2) . 2_866 ?
C4 C5 C6 115.9(2) . . ?
N2 C6 C5 118.0(2) . . ?
N2 C6 C1 121.1(2) . . ?
C5 C6 C1 120.9(2) . . ?
N2 C7 C8 119.3(2) . . ?
N2 C7 C12 121.7(2) . . ?
C8 C7 C12 119.0(2) . . ?
C9 C8 C7 121.2(2) . . ?
C8 C9 C13 119.9(2) . . ?
C8 C9 C10 119.6(2) . . ?
C13 C9 C10 120.5(2) . . ?
C11 C10 C24 119.2(2) . . ?
C11 C10 C9 119.5(2) . . ?
C24 C10 C9 121.3(2) . . ?
C10 C11 C12 121.6(2) . . ?
N1 C12 C11 119.4(2) . . ?
N1 C12 C7 121.6(2) . . ?
C11 C12 C7 119.0(2) . . ?
C14 C13 C9 176.5(3) . . ?
C13 C14 Si1 176.8(3) . . ?
C16 C15 C17 110.1(5) . . ?
C16 C15 Si1 112.8(3) . . ?
C17 C15 Si1 112.9(4) . . ?
C19 C18 C20 118.1(5) . . ?
C19 C18 Si1 119.6(4) . . ?
C20 C18 Si1 114.7(4) . . ?
C22 C21 C23 112.4(4) . . ?
C22 C21 Si1 113.2(3) . . ?
C23 C21 Si1 114.0(3) . . ?
C25 C24 C10 174.1(3) . . ?
C24 C25 Si2 173.9(3) . . ?
C28 C26 C27 109.9(6) . . ?
C28 C26 Si2 115.8(4) . . ?
C27 C26 Si2 114.2(5) . . ?
C30 C29 C31 122.8(10) . . ?
C30 C29 Si2 125.7(9) . . ?
C31 C29 Si2 111.1(5) . . ?
C33 C32 C34 120.3(7) . . ?
C33 C32 Si2 124.7(6) . . ?
C34 C32 Si2 114.8(6) . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.044

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_o-TIPS-phenazine
_database_code_depnum_ccdc_archive 'CCDC 1570601'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        2,3-bis(triisopropylsilylethynyl)phenazine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N2 Si2'
_chemical_formula_weight         540.92

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6974(5)
_cell_length_b                   38.404(2)
_cell_length_c                   11.9240(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.9788(18)
_cell_angle_gamma                90
_cell_volume                     3460.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    187
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120925
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.121
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6275
_reflns_number_gt                3727
_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       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+1.2999P] 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_extinction_coef       .
_refine_ls_number_reflns         6275
_refine_ls_number_parameters     506
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2377
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.353
_refine_ls_shift/su_mean         0.006

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 0.52873(7) 0.09710(2) 0.53447(3) 0.11029(17) Uani 1 1 d . . . . .
Si2 Si 0.16314(8) 0.19168(2) 0.07142(5) 0.1239(2) Uani 1 1 d . . . . .
N1 N 0.33473(12) -0.02878(2) 0.06107(8) 0.0751(3) Uani 1 1 d . . . . .
N2 N 0.13726(13) 0.00876(3) -0.12526(8) 0.0777(3) Uani 1 1 d . . . . .
C1 C 0.26773(15) -0.04419(3) -0.03818(10) 0.0757(4) Uani 1 1 d . . . . .
C2 C 0.29569(19) -0.08027(4) -0.05125(12) 0.1001(5) Uani 1 1 d . . . . .
H2A H 0.3597 -0.0931 0.0089 0.120 Uiso 1 1 calc R U . . .
C3 C 0.2287(2) -0.09597(4) -0.15166(14) 0.1172(6) Uani 1 1 d . . . . .
H3A H 0.2503 -0.1196 -0.1604 0.141 Uiso 1 1 calc R U . . .
C4 C 0.1291(2) -0.07785(4) -0.24156(13) 0.1203(6) Uani 1 1 d . . . . .
H4A H 0.0822 -0.0897 -0.3086 0.144 Uiso 1 1 calc R U . . .
C5 C 0.0985(2) -0.04363(4) -0.23435(12) 0.1031(5) Uani 1 1 d . . . . .
H5A H 0.0322 -0.0319 -0.2962 0.124 Uiso 1 1 calc R U . . .
C6 C 0.16789(15) -0.02545(3) -0.13175(10) 0.0779(4) Uani 1 1 d . . . . .
C7 C 0.20493(14) 0.02416(3) -0.02546(8) 0.0648(3) Uani 1 1 d . . . . .
C8 C 0.17920(15) 0.06009(3) -0.01279(9) 0.0739(4) Uani 1 1 d . . . . .
H8A H 0.1161 0.0726 -0.0740 0.089 Uiso 1 1 calc R U . . .
C9 C 0.24360(15) 0.07693(3) 0.08590(9) 0.0675(3) Uani 1 1 d . . . . .
C10 C 0.33755(14) 0.05775(3) 0.18261(9) 0.0666(3) Uani 1 1 d . . . . .
C11 C 0.36570(15) 0.02336(3) 0.17095(9) 0.0703(4) Uani 1 1 d . . . . .
H11A H 0.4291 0.0111 0.2328 0.084 Uiso 1 1 calc R U . . .
C12 C 0.30209(14) 0.00530(3) 0.06790(9) 0.0633(3) Uani 1 1 d . . . . .
C13 C 0.39831(17) 0.07429(3) 0.29039(10) 0.0782(4) Uani 1 1 d . . . . .
C14 C 0.44905(18) 0.08575(3) 0.38441(10) 0.0891(5) Uani 1 1 d . . . . .
C15 C 0.21986(18) 0.11411(3) 0.09365(10) 0.0828(4) Uani 1 1 d . . . . .
C16 C 0.1994(2) 0.14502(4) 0.09146(12) 0.1007(5) Uani 1 1 d . . . . .
C17 C 0.5781(4) 0.14268(8) 0.5414(2) 0.1903(17) Uani 0.7014(10) 1 d D . P A 1
H17A H 0.6381 0.1480 0.6196 0.228 Uiso 0.7014(10) 1 calc R U P A 1
C18 C 0.6958(6) 0.15606(11) 0.4600(4) 0.417(4) Uani 0.7014(10) 1 d D . P A 1
H18A H 0.8063 0.1437 0.4741 0.625 Uiso 0.7014(10) 1 calc R U P A 1
H18B H 0.6372 0.1523 0.3824 0.625 Uiso 0.7014(10) 1 calc R U P A 1
H18C H 0.7176 0.1805 0.4727 0.625 Uiso 0.7014(10) 1 calc R U P A 1
C19 C 0.4014(6) 0.16225(14) 0.5195(11) 0.790(9) Uani 0.7014(10) 1 d D . P A 1
H19A H 0.3284 0.1538 0.5705 1.184 Uiso 0.7014(10) 1 calc R U P A 1
H19B H 0.4227 0.1867 0.5322 1.184 Uiso 0.7014(10) 1 calc R U P A 1
H19C H 0.3423 0.1585 0.4419 1.184 Uiso 0.7014(10) 1 calc R U P A 1
C20 C 0.3425(4) 0.08676(7) 0.61009(17) 0.1682(14) Uani 0.7014(10) 1 d D . P A 1
H20A H 0.2455 0.1017 0.5726 0.202 Uiso 0.7014(10) 1 calc R U P A 1
C21 C 0.3745(5) 0.09832(11) 0.73608(19) 0.216(2) Uani 0.7014(10) 1 d D . P A 1
H21A H 0.4191 0.1217 0.7423 0.324 Uiso 0.7014(10) 1 calc R U P A 1
H21B H 0.2652 0.0974 0.7635 0.324 Uiso 0.7014(10) 1 calc R U P A 1
H21C H 0.4593 0.0831 0.7809 0.324 Uiso 0.7014(10) 1 calc R U P A 1
C22 C 0.2702(5) 0.04944(8) 0.5852(3) 0.2497(17) Uani 0.7014(10) 1 d D . P A 1
H22A H 0.2550 0.0448 0.5048 0.374 Uiso 0.7014(10) 1 calc R U P A 1
H22B H 0.3524 0.0330 0.6264 0.374 Uiso 0.7014(10) 1 calc R U P A 1
H22C H 0.1584 0.0473 0.6090 0.374 Uiso 0.7014(10) 1 calc R U P A 1
C23 C 0.7435(3) 0.07270(6) 0.58143(18) 0.1383(11) Uani 0.7014(10) 1 d D . P A 1
H23A H 0.8254 0.0836 0.5385 0.166 Uiso 0.7014(10) 1 calc R U P A 1
C24 C 0.7397(4) 0.03427(6) 0.5455(2) 0.1717(13) Uani 0.7014(10) 1 d D . P A 1
H24A H 0.6884 0.0323 0.4658 0.258 Uiso 0.7014(10) 1 calc R U P A 1
H24B H 0.8582 0.0253 0.5587 0.258 Uiso 0.7014(10) 1 calc R U P A 1
H24C H 0.6702 0.0212 0.5896 0.258 Uiso 0.7014(10) 1 calc R U P A 1
C25 C 0.8222(3) 0.08132(11) 0.70805(18) 0.2007(18) Uani 0.7014(10) 1 d D . P A
1
H25A H 0.8171 0.1060 0.7198 0.301 Uiso 0.7014(10) 1 calc R U P A 1
H25B H 0.7550 0.0696 0.7568 0.301 Uiso 0.7014(10) 1 calc R U P A 1
H25C H 0.9431 0.0737 0.7259 0.301 Uiso 0.7014(10) 1 calc R U P A 1
C26 C 0.3827(5) 0.21246(7) 0.0903(3) 0.253(3) Uani 0.7014(10) 1 d D . P A 1
H26A H 0.4383 0.1999 0.0348 0.303 Uiso 0.7014(10) 1 calc R U P A 1
C27 C 0.5036(5) 0.20313(11) 0.2041(3) 0.310(3) Uani 0.7014(10) 1 d D . P A 1
H27A H 0.4892 0.1789 0.2207 0.465 Uiso 0.7014(10) 1 calc R U P A 1
H27B H 0.6246 0.2075 0.1988 0.465 Uiso 0.7014(10) 1 calc R U P A 1
H27C H 0.4726 0.2171 0.2641 0.465 Uiso 0.7014(10) 1 calc R U P A 1
C28 C 0.3892(6) 0.25061(7) 0.0504(4) 0.275(2) Uani 0.7014(10) 1 d D . P A 1
H28A H 0.3091 0.2536 -0.0212 0.412 Uiso 0.7014(10) 1 calc R U P A 1
H28B H 0.3553 0.2658 0.1065 0.412 Uiso 0.7014(10) 1 calc R U P A 1
H28C H 0.5072 0.2562 0.0412 0.412 Uiso 0.7014(10) 1 calc R U P A 1
C29 C 0.0466(4) 0.19806(7) -0.0813(2) 0.218(2) Uani 0.7014(10) 1 d D . P A 1
H29A H 0.0121 0.2224 -0.0959 0.261 Uiso 0.7014(10) 1 calc R U P A 1
C30 C 0.1690(6) 0.18588(12) -0.1607(3) 0.346(3) Uani 0.7014(10) 1 d D . P A 1
H30A H 0.2696 0.2011 -0.1528 0.519 Uiso 0.7014(10) 1 calc R U P A 1
H30B H 0.2082 0.1626 -0.1408 0.519 Uiso 0.7014(10) 1 calc R U P A 1
H30C H 0.1059 0.1863 -0.2383 0.519 Uiso 0.7014(10) 1 calc R U P A 1
C31 C -0.1164(5) 0.17457(13) -0.0907(4) 0.423(3) Uani 0.7014(10) 1 d D . P A 1
H31A H -0.1903 0.1829 -0.0400 0.635 Uiso 0.7014(10) 1 calc R U P A 1
H31B H -0.1816 0.1749 -0.1678 0.635 Uiso 0.7014(10) 1 calc R U P A 1
H31C H -0.0794 0.1512 -0.0703 0.635 Uiso 0.7014(10) 1 calc R U P A 1
C32 C 0.0226(5) 0.20761(6) 0.1664(2) 0.2116(15) Uani 0.7014(10) 1 d D . P A 1
H32B H -0.0892 0.1974 0.1273 0.254 Uiso 0.7014(10) 1 calc R U P A 1
C33 C -0.0313(6) 0.24571(6) 0.1539(4) 0.280(2) Uani 0.7014(10) 1 d D . P A 1
H33A H -0.0313 0.2532 0.0771 0.420 Uiso 0.7014(10) 1 calc R U P A 1
H33B H -0.1477 0.2485 0.1705 0.420 Uiso 0.7014(10) 1 calc R U P A 1
H33C H 0.0512 0.2595 0.2061 0.420 Uiso 0.7014(10) 1 calc R U P A 1
C34 C 0.0313(6) 0.19033(10) 0.2831(2) 0.239(2) Uani 0.7014(10) 1 d D . P A 1
H34A H 0.0667 0.1665 0.2792 0.358 Uiso 0.7014(10) 1 calc R U P A 1
H34B H 0.1157 0.2024 0.3394 0.358 Uiso 0.7014(10) 1 calc R U P A 1
H34C H -0.0832 0.1913 0.3038 0.358 Uiso 0.7014(10) 1 calc R U P A 1
C17' C 0.7010(9) 0.06054(13) 0.6524(3) 0.959(6) Uani 0.2986(10) 1 d D . P A 2
H17B H 0.7289 0.0558 0.7346 1.151 Uiso 0.2986(10) 1 calc R U P A 2
C18' C 0.7370(10) 0.08962(15) 0.5704(4) 0.683(15) Uani 0.2986(10) 1 d D . P A 2
H18D H 0.7091 0.1118 0.5996 1.024 Uiso 0.2986(10) 1 calc R U P A 2
H18E H 0.8595 0.0892 0.5643 1.024 Uiso 0.2986(10) 1 calc R U P A 2
H18F H 0.6647 0.0859 0.4964 1.024 Uiso 0.2986(10) 1 calc R U P A 2
C19' C 0.7710(10) 0.0495(3) 0.5449(4) 1.041(16) Uani 0.2986(10) 1 d D . P A 2
H19D H 0.7830 0.0246 0.5440 1.562 Uiso 0.2986(10) 1 calc R U P A 2
H19E H 0.6893 0.0568 0.4779 1.562 Uiso 0.2986(10) 1 calc R U P A 2
H19F H 0.8842 0.0601 0.5458 1.562 Uiso 0.2986(10) 1 calc R U P A 2
C20' C 0.3622(7) 0.09475(9) 0.6086(8) 0.470(8) Uani 0.2986(10) 1 d D . P A 2
H20B H 0.4120 0.1042 0.6842 0.564 Uiso 0.2986(10) 1 calc R U P A 2
C21' C 0.372(3) 0.05482(10) 0.6241(9) 0.437(14) Uani 0.2986(10) 1 d D . P A 2
H21D H 0.4888 0.0483 0.6618 0.656 Uiso 0.2986(10) 1 calc R U P A 2
H21E H 0.2878 0.0476 0.6695 0.656 Uiso 0.2986(10) 1 calc R U P A 2
H21F H 0.3447 0.0438 0.5506 0.656 Uiso 0.2986(10) 1 calc R U P A 2
C22' C 0.2167(7) 0.12080(16) 0.5561(8) 0.357(7) Uani 0.2986(10) 1 d D . P A 2
H22D H 0.2638 0.1440 0.5632 0.536 Uiso 0.2986(10) 1 calc R U P A 2
H22E H 0.1762 0.1154 0.4768 0.536 Uiso 0.2986(10) 1 calc R U P A 2
H22F H 0.1194 0.1192 0.5957 0.536 Uiso 0.2986(10) 1 calc R U P A 2
C23' C 0.5864(4) 0.15389(16) 0.5091(5) 0.71(2) Uani 0.2986(10) 1 d D . P A 2
H23B H 0.6311 0.1602 0.5890 0.855 Uiso 0.2986(10) 1 calc R U P A 2
C25' C 0.7637(5) 0.14530(16) 0.4742(5) 0.198(3) Uani 0.2986(10) 1 d D . P A 2
H25D H 0.8459 0.1370 0.5395 0.297 Uiso 0.2986(10) 1 calc R U P A 2
H25E H 0.7457 0.1277 0.4160 0.297 Uiso 0.2986(10) 1 calc R U P A 2
H25F H 0.8103 0.1659 0.4451 0.297 Uiso 0.2986(10) 1 calc R U P A 2
C24' C 0.3934(5) 0.16576(16) 0.4999(7) 0.209(4) Uani 0.2986(10) 1 d D . P A 2
H24D H 0.3602 0.1638 0.5732 0.314 Uiso 0.2986(10) 1 calc R U P A 2
H24E H 0.3822 0.1895 0.4748 0.314 Uiso 0.2986(10) 1 calc R U P A 2
H24F H 0.3175 0.1513 0.4458 0.314 Uiso 0.2986(10) 1 calc R U P A 2
C26' C 0.3149(7) 0.20583(15) -0.0034(3) 0.624(7) Uani 0.2986(10) 1 d D . P A 2
H26B H 0.2675 0.2277 -0.0392 0.749 Uiso 0.2986(10) 1 calc R U P A 2
C27' C 0.3747(10) 0.18472(19) -0.0985(4) 0.454(6) Uani 0.2986(10) 1 d D . P A 2
H27D H 0.2746 0.1801 -0.1580 0.681 Uiso 0.2986(10) 1 calc R U P A 2
H27E H 0.4613 0.1978 -0.1291 0.681 Uiso 0.2986(10) 1 calc R U P A 2
H27F H 0.4257 0.1631 -0.0678 0.681 Uiso 0.2986(10) 1 calc R U P A 2
C28' C 0.4525(8) 0.2165(3) 0.1022(5) 0.529(8) Uani 0.2986(10) 1 d D . P A 2
H28D H 0.3954 0.2295 0.1536 0.793 Uiso 0.2986(10) 1 calc R U P A 2
H28E H 0.5062 0.1961 0.1400 0.793 Uiso 0.2986(10) 1 calc R U P A 2
H28F H 0.5419 0.2307 0.0787 0.793 Uiso 0.2986(10) 1 calc R U P A 2
C29' C -0.0806(10) 0.19279(9) -0.0037(4) 0.190(4) Uani 0.2986(10) 1 d D . P A 2
H29B H -0.1520 0.1844 0.0505 0.229 Uiso 0.2986(10) 1 calc R U P A 2
C30' C -0.1351(10) 0.23066(10) -0.0341(9) 0.281(6) Uani 0.2986(10) 1 d D . P A
2
H30D H -0.0952 0.2453 0.0309 0.421 Uiso 0.2986(10) 1 calc R U P A 2
H30E H -0.0826 0.2382 -0.0968 0.421 Uiso 0.2986(10) 1 calc R U P A 2
H30F H -0.2617 0.2321 -0.0554 0.421 Uiso 0.2986(10) 1 calc R U P A 2
C31' C -0.1637(9) 0.17877(19) -0.1223(4) 0.241(4) Uani 0.2986(10) 1 d D . P A 2
H31D H -0.1456 0.1541 -0.1244 0.361 Uiso 0.2986(10) 1 calc R U P A 2
H31E H -0.2883 0.1837 -0.1377 0.361 Uiso 0.2986(10) 1 calc R U P A 2
H31F H -0.1093 0.1898 -0.1791 0.361 Uiso 0.2986(10) 1 calc R U P A 2
C32' C 0.2177(5) 0.20710(10) 0.2226(8) 0.349(6) Uani 0.2986(10) 1 d D . P A 2
H32A H 0.3200 0.1986 0.2776 0.419 Uiso 0.2986(10) 1 calc R U P A 2
C33' C 0.176(3) 0.24608(11) 0.2028(17) 0.96(3) Uani 0.2986(10) 1 d D . P A 2
H33D H 0.2816 0.2581 0.1928 1.438 Uiso 0.2986(10) 1 calc R U P A 2
H33F H 0.0864 0.2489 0.1356 1.438 Uiso 0.2986(10) 1 calc R U P A 2
H33E H 0.1352 0.2555 0.2676 1.438 Uiso 0.2986(10) 1 calc R U P A 2
C34' C 0.0251(6) 0.1994(2) 0.2331(7) 0.424(6) Uani 0.2986(10) 1 d D . P A 2
H34D H 0.0123 0.1750 0.2468 0.636 Uiso 0.2986(10) 1 calc R U P A 2
H34E H -0.0041 0.2125 0.2955 0.636 Uiso 0.2986(10) 1 calc R U P A 2
H34F H -0.0530 0.2059 0.1635 0.636 Uiso 0.2986(10) 1 calc R U P A 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 C20' 1.693(8) . ?
Si1 C17 1.790(3) . ?
Si1 C14 1.8302(13) . ?
Si1 C20 1.876(3) . ?
Si1 C23 1.890(3) . ?
Si1 C17' 2.235(5) . ?
Si1 C23' 2.258(6) . ?
Si1 C21' 2.393(14) . ?
Si2 C26' 1.689(6) . ?
Si2 C32 1.815(3) . ?
Si2 C16 1.8221(14) . ?
Si2 C26 1.844(4) . ?
Si2 C32' 1.868(9) . ?
Si2 C29 1.886(3) . ?
Si2 C29' 1.920(7) . ?
Si2 C28' 2.387(7) . ?
Si2 C34' 2.390(8) . ?
N1 C1 1.3358(14) . ?
N1 C12 1.3380(14) . ?
N2 C6 1.3397(16) . ?
N2 C7 1.3420(13) . ?
C1 C2 1.4153(18) . ?
C1 C6 1.4236(16) . ?
C2 C3 1.352(2) . ?
C3 C4 1.381(2) . ?
C4 C5 1.341(2) . ?
C5 C6 1.4215(17) . ?
C7 C8 1.4060(16) . ?
C7 C12 1.4164(14) . ?
C8 C9 1.3517(15) . ?
C9 C10 1.4415(14) . ?
C9 C15 1.4443(17) . ?
C10 C11 1.3496(16) . ?
C10 C13 1.4300(15) . ?
C11 C12 1.4147(14) . ?
C13 C14 1.1985(16) . ?
C15 C16 1.1973(18) . ?
C17 C19 1.532(5) . ?
C17 C18 1.537(5) . ?
C20 C21 1.541(3) . ?
C20 C22 1.546(4) . ?
C23 C24 1.535(3) . ?
C23 C25 1.552(3) . ?
C26 C27 1.535(5) . ?
C26 C28 1.544(4) . ?
C29 C30 1.531(5) . ?
C29 C31 1.532(5) . ?
C32 C33 1.520(3) . ?
C32 C34 1.532(4) . ?
C17' C19' 1.541(7) . ?
C17' C18' 1.543(6) . ?
C20' C22' 1.543(6) . ?
C20' C21' 1.544(5) . ?
C23' C24' 1.537(5) . ?
C23' C25' 1.538(6) . ?
C26' C27' 1.535(7) . ?
C26' C28' 1.538(6) . ?
C29' C31' 1.534(6) . ?
C29' C30' 1.538(5) . ?
C32' C33' 1.540(6) . ?
C32' C34' 1.541(6) . ?

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
C20' Si1 C14 110.6(3) . . ?
C17 Si1 C14 107.86(10) . . ?
C17 Si1 C20 111.08(13) . . ?
C14 Si1 C20 105.97(9) . . ?
C17 Si1 C23 107.78(12) . . ?
C14 Si1 C23 106.44(8) . . ?
C20 Si1 C23 117.27(11) . . ?
C20' Si1 C17' 93.2(3) . . ?
C14 Si1 C17' 120.90(12) . . ?
C20' Si1 C23' 108.01(17) . . ?
C14 Si1 C23' 97.88(15) . . ?
C17' Si1 C23' 125.65(18) . . ?
C20' Si1 C21' 40.0(4) . . ?
C14 Si1 C21' 99.9(2) . . ?
C17' Si1 C21' 65.3(4) . . ?
C23' Si1 C21' 147.5(3) . . ?
C26' Si2 C16 106.4(2) . . ?
C32 Si2 C16 110.15(10) . . ?
C32 Si2 C26 114.79(16) . . ?
C16 Si2 C26 107.20(10) . . ?
C26' Si2 C32' 110.9(2) . . ?
C16 Si2 C32' 100.64(14) . . ?
C32 Si2 C29 109.17(14) . . ?
C16 Si2 C29 106.69(10) . . ?
C26 Si2 C29 108.52(15) . . ?
C26' Si2 C29' 117.3(2) . . ?
C16 Si2 C29' 101.23(12) . . ?
C32' Si2 C29' 117.6(2) . . ?
C26' Si2 C28' 39.93(19) . . ?
C16 Si2 C28' 104.9(3) . . ?
C32' Si2 C28' 72.1(2) . . ?
C29' Si2 C28' 149.7(3) . . ?
C26' Si2 C34' 147.6(2) . . ?
C16 Si2 C34' 95.5(2) . . ?
C32' Si2 C34' 40.11(19) . . ?
C29' Si2 C34' 80.1(2) . . ?
C28' Si2 C34' 111.8(2) . . ?
C1 N1 C12 116.23(9) . . ?
C6 N2 C7 116.14(9) . . ?
N1 C1 C2 119.35(11) . . ?
N1 C1 C6 122.02(11) . . ?
C2 C1 C6 118.63(11) . . ?
C3 C2 C1 119.61(13) . . ?
C2 C3 C4 121.60(14) . . ?
C5 C4 C3 121.49(14) . . ?
C4 C5 C6 119.66(13) . . ?
N2 C6 C5 119.34(11) . . ?
N2 C6 C1 121.67(10) . . ?
C5 C6 C1 118.98(12) . . ?
N2 C7 C8 119.27(9) . . ?
N2 C7 C12 121.95(10) . . ?
C8 C7 C12 118.78(9) . . ?
C9 C8 C7 121.83(10) . . ?
C8 C9 C10 119.78(10) . . ?
C8 C9 C15 119.93(10) . . ?
C10 C9 C15 120.29(9) . . ?
C11 C10 C13 119.72(10) . . ?
C11 C10 C9 118.93(9) . . ?
C13 C10 C9 121.35(10) . . ?
C10 C11 C12 122.23(10) . . ?
N1 C12 C11 119.63(9) . . ?
N1 C12 C7 121.97(9) . . ?
C11 C12 C7 118.40(10) . . ?
C14 C13 C10 175.10(13) . . ?
C13 C14 Si1 172.23(12) . . ?
C16 C15 C9 175.12(13) . . ?
C15 C16 Si2 173.83(13) . . ?
C19 C17 C18 109.8(5) . . ?
C19 C17 Si1 107.4(3) . . ?
C18 C17 Si1 116.3(2) . . ?
C21 C20 C22 116.1(3) . . ?
C21 C20 Si1 114.4(2) . . ?
C22 C20 Si1 112.6(2) . . ?
C24 C23 C25 117.4(2) . . ?
C24 C23 Si1 115.15(18) . . ?
C25 C23 Si1 109.87(19) . . ?
C27 C26 C28 116.4(3) . . ?
C27 C26 Si2 113.2(3) . . ?
C28 C26 Si2 117.1(2) . . ?
C30 C29 C31 111.5(3) . . ?
C30 C29 Si2 108.8(2) . . ?
C31 C29 Si2 103.1(2) . . ?
C33 C32 C34 118.0(3) . . ?
C33 C32 Si2 116.6(3) . . ?
C34 C32 Si2 119.5(2) . . ?
C19' C17' C18' 62.6(5) . . ?
C19' C17' Si1 84.8(3) . . ?
C18' C17' Si1 45.9(3) . . ?
C22' C20' C21' 135.0(8) . . ?
C22' C20' Si1 108.5(6) . . ?
C21' C20' Si1 95.3(8) . . ?
C20' C21' Si1 44.8(5) . . ?
C24' C23' C25' 160.0(6) . . ?
C24' C23' Si1 94.8(3) . . ?
C25' C23' Si1 92.1(4) . . ?
C27' C26' C28' 119.2(5) . . ?
C27' C26' Si2 123.7(5) . . ?
C28' C26' Si2 95.3(4) . . ?
C26' C28' Si2 44.8(3) . . ?
C31' C29' C30' 93.9(5) . . ?
C31' C29' Si2 128.4(5) . . ?
C30' C29' Si2 109.2(4) . . ?
C33' C32' C34' 91.5(9) . . ?
C33' C32' Si2 99.1(8) . . ?
C34' C32' Si2 88.5(4) . . ?
C32' C34' Si2 51.4(4) . . ?

_refine_diff_density_max         0.233
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.035

_shelxl_version_number           2014/6

