# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_rrt2102
_database_code_depnum_ccdc_archive 'CCDC 2099715'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[benzene-1,4-diylbis(ethyne-2,1-diylpentacene-13,6-diylethyne-2,1-diyl)]bis[tris(2-methylpropyl)silane]'
_chemical_name_common            PD1
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H82 Si2'
_chemical_formula_sum            'C82 H82 Si2'
_chemical_formula_weight         1123.65

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   39.1632(9)
_cell_length_b                   5.9464(2)
_cell_length_c                   27.7746(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.8606(16)
_cell_angle_gamma                90
_cell_volume                     6421.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4046
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      70.08

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53948
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         70.289
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6082
_reflns_number_gt                4772
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0546P)²+2.9703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6082
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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 0.06890(2) -0.82109(8) 0.13257(2) 0.02893(13) Uani 1 1 d . . . . .
C1 C 0.26728(5) 0.9301(3) 0.02349(7) 0.0329(4) Uani 1 1 d . . . . .
H1 H 0.279131 1.053289 0.039575 0.040 Uiso 1 1 calc R U . . .
C2 C 0.25334(5) 0.7659(3) 0.05035(6) 0.0325(4) Uani 1 1 d . . . . .
H2 H 0.255615 0.777050 0.084707 0.039 Uiso 1 1 calc R U . . .
C3 C 0.23585(4) 0.5828(3) 0.02721(6) 0.0300(4) Uani 1 1 d . . . . .
C4 C 0.22026(5) 0.4115(3) 0.05355(6) 0.0312(4) Uani 1 1 d . . . . .
C5 C 0.20504(4) 0.2621(3) 0.07096(6) 0.0295(4) Uani 1 1 d . . . . .
C6 C 0.18619(4) 0.0724(3) 0.08411(6) 0.0278(3) Uani 1 1 d . . . . .
C7 C 0.18600(4) 0.0085(3) 0.13340(6) 0.0267(3) Uani 1 1 d . . . . .
C8 C 0.20292(4) 0.1363(3) 0.17160(6) 0.0294(4) Uani 1 1 d . . . . .
H8 H 0.213721 0.273269 0.164388 0.035 Uiso 1 1 calc R U . . .
C9 C 0.20429(4) 0.0681(3) 0.21958(6) 0.0295(4) Uani 1 1 d . . . . .
C10 C 0.22218(5) 0.1958(3) 0.25855(7) 0.0364(4) Uani 1 1 d . . . . .
H10 H 0.232026 0.336872 0.251945 0.044 Uiso 1 1 calc R U . . .
C11 C 0.22519(5) 0.1175(4) 0.30470(7) 0.0426(5) Uani 1 1 d . . . . .
H11 H 0.237397 0.203270 0.330007 0.051 Uiso 1 1 calc R U . . .
C12 C 0.21022(5) -0.0921(4) 0.31568(7) 0.0413(5) Uani 1 1 d . . . . .
H12 H 0.212974 -0.145905 0.348115 0.050 Uiso 1 1 calc R U . . .
C13 C 0.19214(5) -0.2155(3) 0.28038(7) 0.0360(4) Uani 1 1 d . . . . .
H13 H 0.181934 -0.353150 0.288502 0.043 Uiso 1 1 calc R U . . .
C14 C 0.18817(4) -0.1409(3) 0.23084(6) 0.0295(4) Uani 1 1 d . . . . .
C15 C 0.16998(4) -0.2624(3) 0.19386(6) 0.0295(4) Uani 1 1 d . . . . .
H15 H 0.158571 -0.396438 0.201506 0.035 Uiso 1 1 calc R U . . .
C16 C 0.16792(4) -0.1926(3) 0.14500(6) 0.0261(3) Uani 1 1 d . . . . .
C17 C 0.14911(4) -0.3176(3) 0.10725(6) 0.0276(3) Uani 1 1 d . . . . .
C18 C 0.15069(4) -0.2604(3) 0.05790(6) 0.0283(4) Uani 1 1 d . . . . .
C19 C 0.13639(5) -0.4010(3) 0.01993(7) 0.0324(4) Uani 1 1 d . . . . .
H19 H 0.124102 -0.531414 0.027559 0.039 Uiso 1 1 calc R U . . .
C20 C 0.13967(5) -0.3550(3) -0.02820(7) 0.0335(4) Uani 1 1 d . . . . .
C21 C 0.12774(5) -0.5064(4) -0.06673(7) 0.0428(5) Uani 1 1 d . . . . .
H21 H 0.116405 -0.641572 -0.059683 0.051 Uiso 1 1 calc R U . . .
C22 C 0.13252(6) -0.4580(4) -0.11326(8) 0.0491(5) Uani 1 1 d . . . . .
H22 H 0.124998 -0.561675 -0.138327 0.059 Uiso 1 1 calc R U . . .
C23 C 0.14864(6) -0.2542(4) -0.12491(7) 0.0504(5) Uani 1 1 d . . . . .
H23 H 0.151572 -0.222515 -0.157689 0.061 Uiso 1 1 calc R U . . .
C24 C 0.15982(5) -0.1051(4) -0.08988(7) 0.0443(5) Uani 1 1 d . . . . .
H24 H 0.170164 0.031472 -0.098391 0.053 Uiso 1 1 calc R U . . .
C25 C 0.15631(5) -0.1502(3) -0.03990(7) 0.0342(4) Uani 1 1 d . . . . .
C26 C 0.17017(5) -0.0086(3) -0.00314(7) 0.0332(4) Uani 1 1 d . . . . .
H26 H 0.180739 0.127727 -0.011314 0.040 Uiso 1 1 calc R U . . .
C27 C 0.16903(4) -0.0613(3) 0.04616(6) 0.0279(3) Uani 1 1 d . . . . .
C28 C 0.12706(4) -0.4980(3) 0.11799(6) 0.0291(4) Uani 1 1 d . . . . .
C29 C 0.10601(5) -0.6382(3) 0.12520(6) 0.0302(4) Uani 1 1 d . . . . .
C30 C 0.08032(5) -1.0183(3) 0.18464(7) 0.0347(4) Uani 1 1 d . . . . .
H30A H 0.063835 -1.145149 0.180988 0.042 Uiso 1 1 calc R U . . .
H30B H 0.103372 -1.081085 0.181547 0.042 Uiso 1 1 calc R U . . .
C31 C 0.08088(5) -0.9255(3) 0.23654(7) 0.0377(4) Uani 1 1 d . . . . .
H31 H 0.057401 -0.866372 0.240066 0.045 Uiso 1 1 calc R U . . .
C32 C 0.10628(6) -0.7323(4) 0.24616(8) 0.0486(5) Uani 1 1 d . . . . .
H32A H 0.100744 -0.614326 0.221849 0.058 Uiso 1 1 calc R U . . .
H32B H 0.104783 -0.670863 0.278578 0.058 Uiso 1 1 calc R U . . .
H32C H 0.129657 -0.787483 0.244246 0.058 Uiso 1 1 calc R U . . .
C33 C 0.08899(6) -1.1116(4) 0.27401(8) 0.0513(6) Uani 1 1 d . . . . .
H33A H 0.072448 -1.234610 0.267349 0.062 Uiso 1 1 calc R U . . .
H33B H 0.112310 -1.168191 0.272201 0.062 Uiso 1 1 calc R U . . .
H33C H 0.087436 -1.051570 0.306533 0.062 Uiso 1 1 calc R U . . .
C34 C 0.03306(5) -0.6224(3) 0.14329(7) 0.0376(4) Uani 1 1 d . . . . .
H34A H 0.036654 -0.574739 0.177676 0.045 Uiso 1 1 calc R U . . .
H34B H 0.035180 -0.486491 0.123273 0.045 Uiso 1 1 calc R U . . .
C35 C -0.00413(6) -0.7109(5) 0.13240(10) 0.0555(6) Uani 1 1 d . . . . .
H35 H -0.007138 -0.766847 0.098200 0.067 Uiso 1 1 calc R U . . .
C36 C -0.01116(8) -0.9043(6) 0.16453(16) 0.0988(13) Uani 1 1 d . . . . .
H36A H 0.005796 -1.023393 0.161771 0.119 Uiso 1 1 calc R U . . .
H36B H -0.009543 -0.852817 0.198240 0.119 Uiso 1 1 calc R U . . .
H36C H -0.034308 -0.962908 0.154542 0.119 Uiso 1 1 calc R U . . .
C37 C -0.03006(7) -0.5228(7) 0.13584(15) 0.0940(12) Uani 1 1 d . . . . .
H37A H -0.025022 -0.398404 0.114633 0.113 Uiso 1 1 calc R U . . .
H37B H -0.053307 -0.579377 0.125707 0.113 Uiso 1 1 calc R U . . .
H37C H -0.028542 -0.469286 0.169406 0.113 Uiso 1 1 calc R U . . .
C38 C 0.05946(5) -0.9905(3) 0.07535(7) 0.0336(4) Uani 1 1 d . . . . .
H38A H 0.073280 -1.130127 0.079304 0.040 Uiso 1 1 calc R U . . .
H38B H 0.034956 -1.035398 0.072369 0.040 Uiso 1 1 calc R U . . .
C39 C 0.06614(5) -0.8804(3) 0.02722(7) 0.0360(4) Uani 1 1 d . . . . .
H39 H 0.091239 -0.844731 0.029602 0.043 Uiso 1 1 calc R U . . .
C40 C 0.04658(6) -0.6613(4) 0.01743(8) 0.0489(5) Uani 1 1 d . . . . .
H40A H 0.052035 -0.559177 0.044965 0.059 Uiso 1 1 calc R U . . .
H40B H 0.053269 -0.591474 -0.012004 0.059 Uiso 1 1 calc R U . . .
H40C H 0.021815 -0.691936 0.013002 0.059 Uiso 1 1 calc R U . . .
C41 C 0.05782(6) -1.0411(4) -0.01552(8) 0.0473(5) Uani 1 1 d . . . . .
H41A H 0.070519 -1.181910 -0.008950 0.057 Uiso 1 1 calc R U . . .
H41B H 0.033077 -1.072379 -0.020002 0.057 Uiso 1 1 calc R U . . .
H41C H 0.064531 -0.971918 -0.045007 0.057 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 C29 1.8459(18) . ?
Si1 C30 1.8742(19) . ?
Si1 C38 1.8808(19) . ?
Si1 C34 1.885(2) . ?
C1 C2 1.380(2) . ?
C1 C3 1.401(2) 7_565 ?
C2 C3 1.401(2) . ?
C3 C4 1.433(2) . ?
C4 C5 1.203(3) . ?
C5 C6 1.420(2) . ?
C6 C7 1.422(2) . ?
C6 C27 1.423(2) . ?
C7 C8 1.405(2) . ?
C7 C16 1.446(2) . ?
C8 C9 1.388(2) . ?
C9 C10 1.435(2) . ?
C9 C14 1.445(2) . ?
C10 C11 1.356(3) . ?
C11 C12 1.426(3) . ?
C12 C13 1.355(3) . ?
C13 C14 1.436(2) . ?
C14 C15 1.382(3) . ?
C15 C16 1.412(2) . ?
C16 C17 1.418(2) . ?
C17 C18 1.421(2) . ?
C17 C28 1.430(2) . ?
C18 C19 1.408(2) . ?
C18 C27 1.442(2) . ?
C19 C20 1.385(3) . ?
C20 C21 1.433(3) . ?
C20 C25 1.437(3) . ?
C21 C22 1.359(3) . ?
C22 C23 1.422(3) . ?
C23 C24 1.350(3) . ?
C24 C25 1.436(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.411(2) . ?
C28 C29 1.206(2) . ?
C30 C31 1.541(3) . ?
C31 C32 1.522(3) . ?
C31 C33 1.527(3) . ?
C34 C35 1.544(3) . ?
C35 C36 1.501(4) . ?
C35 C37 1.521(4) . ?
C38 C39 1.539(2) . ?
C39 C40 1.519(3) . ?
C39 C41 1.528(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Si1 C30 109.62(8) . . ?
C29 Si1 C38 107.44(8) . . ?
C30 Si1 C38 108.76(8) . . ?
C29 Si1 C34 105.02(8) . . ?
C30 Si1 C34 112.58(9) . . ?
C38 Si1 C34 113.22(9) . . ?
C2 C1 C3 120.79(17) . 7_565 ?
C1 C2 C3 120.32(17) . . ?
C1 C3 C2 118.89(16) 7_565 . ?
C1 C3 C4 118.88(16) 7_565 . ?
C2 C3 C4 122.21(16) . . ?
C5 C4 C3 172.9(2) . . ?
C4 C5 C6 171.1(2) . . ?
C5 C6 C7 121.50(16) . . ?
C5 C6 C27 117.88(15) . . ?
C7 C6 C27 120.51(15) . . ?
C8 C7 C6 121.78(16) . . ?
C8 C7 C16 118.59(15) . . ?
C6 C7 C16 119.63(16) . . ?
C9 C8 C7 121.85(16) . . ?
C8 C9 C10 121.95(17) . . ?
C8 C9 C14 119.43(16) . . ?
C10 C9 C14 118.60(16) . . ?
C11 C10 C9 120.72(19) . . ?
C10 C11 C12 120.74(19) . . ?
C13 C12 C11 120.75(18) . . ?
C12 C13 C14 120.90(19) . . ?
C15 C14 C13 122.52(17) . . ?
C15 C14 C9 119.26(16) . . ?
C13 C14 C9 118.22(17) . . ?
C14 C15 C16 121.71(16) . . ?
C15 C16 C17 121.42(15) . . ?
C15 C16 C7 118.95(16) . . ?
C17 C16 C7 119.63(15) . . ?
C16 C17 C18 120.60(15) . . ?
C16 C17 C28 120.82(15) . . ?
C18 C17 C28 118.53(16) . . ?
C19 C18 C17 121.41(16) . . ?
C19 C18 C27 118.82(16) . . ?
C17 C18 C27 119.68(16) . . ?
C20 C19 C18 122.09(17) . . ?
C19 C20 C21 122.50(18) . . ?
C19 C20 C25 118.84(17) . . ?
C21 C20 C25 118.65(17) . . ?
C22 C21 C20 120.5(2) . . ?
C21 C22 C23 120.8(2) . . ?
C24 C23 C22 120.7(2) . . ?
C23 C24 C25 120.9(2) . . ?
C26 C25 C24 121.67(18) . . ?
C26 C25 C20 119.84(17) . . ?
C24 C25 C20 118.38(18) . . ?
C25 C26 C27 121.73(17) . . ?
C26 C27 C6 121.86(16) . . ?
C26 C27 C18 118.45(16) . . ?
C6 C27 C18 119.67(15) . . ?
C29 C28 C17 174.03(19) . . ?
C28 C29 Si1 171.33(17) . . ?
C31 C30 Si1 118.21(13) . . ?
C32 C31 C33 110.43(18) . . ?
C32 C31 C30 111.75(16) . . ?
C33 C31 C30 110.87(17) . . ?
C35 C34 Si1 117.26(15) . . ?
C36 C35 C37 110.8(3) . . ?
C36 C35 C34 112.3(2) . . ?
C37 C35 C34 111.0(2) . . ?
C39 C38 Si1 118.01(13) . . ?
C40 C39 C41 109.93(17) . . ?
C40 C39 C38 112.71(17) . . ?
C41 C39 C38 111.48(16) . . ?

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
C3 C1 C2 C3 0.1(3) 7_565 . . . ?
C1 C2 C3 C1 -0.1(3) . . . 7_565 ?
C1 C2 C3 C4 -178.44(17) . . . . ?
C5 C6 C7 C8 3.4(3) . . . . ?
C27 C6 C7 C8 179.55(16) . . . . ?
C5 C6 C7 C16 -176.79(15) . . . . ?
C27 C6 C7 C16 -0.6(2) . . . . ?
C6 C7 C8 C9 -176.55(16) . . . . ?
C16 C7 C8 C9 3.6(2) . . . . ?
C7 C8 C9 C10 178.63(16) . . . . ?
C7 C8 C9 C14 0.5(3) . . . . ?
C8 C9 C10 C11 -175.31(18) . . . . ?
C14 C9 C10 C11 2.8(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C15 179.83(18) . . . . ?
C12 C13 C14 C9 0.6(3) . . . . ?
C8 C9 C14 C15 -3.7(2) . . . . ?
C10 C9 C14 C15 178.10(16) . . . . ?
C8 C9 C14 C13 175.52(16) . . . . ?
C10 C9 C14 C13 -2.7(2) . . . . ?
C13 C14 C15 C16 -176.52(16) . . . . ?
C9 C14 C15 C16 2.7(3) . . . . ?
C14 C15 C16 C17 -179.76(16) . . . . ?
C14 C15 C16 C7 1.5(3) . . . . ?
C8 C7 C16 C15 -4.6(2) . . . . ?
C6 C7 C16 C15 175.58(15) . . . . ?
C8 C7 C16 C17 176.60(15) . . . . ?
C6 C7 C16 C17 -3.2(2) . . . . ?
C15 C16 C17 C18 -172.36(16) . . . . ?
C7 C16 C17 C18 6.4(2) . . . . ?
C15 C16 C17 C28 10.2(3) . . . . ?
C7 C16 C17 C28 -171.03(15) . . . . ?
C16 C17 C18 C19 170.58(16) . . . . ?
C28 C17 C18 C19 -11.9(3) . . . . ?
C16 C17 C18 C27 -5.7(3) . . . . ?
C28 C17 C18 C27 171.80(15) . . . . ?
C17 C18 C19 C20 -175.69(17) . . . . ?
C27 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 174.65(18) . . . . ?
C18 C19 C20 C25 -4.0(3) . . . . ?
C19 C20 C21 C22 -177.8(2) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 C26 174.5(2) . . . . ?
C23 C24 C25 C20 -1.8(3) . . . . ?
C19 C20 C25 C26 3.2(3) . . . . ?
C21 C20 C25 C26 -175.55(18) . . . . ?
C19 C20 C25 C24 179.50(18) . . . . ?
C21 C20 C25 C24 0.8(3) . . . . ?
C24 C25 C26 C27 -175.07(19) . . . . ?
C20 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C6 173.67(17) . . . . ?
C25 C26 C27 C18 -4.5(3) . . . . ?
C5 C6 C27 C26 -0.5(3) . . . . ?
C7 C6 C27 C26 -176.82(16) . . . . ?
C5 C6 C27 C18 177.64(15) . . . . ?
C7 C6 C27 C18 1.4(2) . . . . ?
C19 C18 C27 C26 3.7(2) . . . . ?
C17 C18 C27 C26 -179.99(16) . . . . ?
C19 C18 C27 C6 -174.59(16) . . . . ?
C17 C18 C27 C6 1.8(2) . . . . ?
C29 Si1 C30 C31 76.81(16) . . . . ?
C38 Si1 C30 C31 -166.00(14) . . . . ?
C34 Si1 C30 C31 -39.70(17) . . . . ?
Si1 C30 C31 C32 -59.0(2) . . . . ?
Si1 C30 C31 C33 177.31(15) . . . . ?
C29 Si1 C34 C35 158.17(16) . . . . ?
C30 Si1 C34 C35 -82.62(18) . . . . ?
C38 Si1 C34 C35 41.25(19) . . . . ?
Si1 C34 C35 C36 63.4(3) . . . . ?
Si1 C34 C35 C37 -171.9(2) . . . . ?
C29 Si1 C38 C39 -33.11(17) . . . . ?
C30 Si1 C38 C39 -151.68(14) . . . . ?
C34 Si1 C38 C39 82.38(16) . . . . ?
Si1 C38 C39 C40 -56.9(2) . . . . ?
Si1 C38 C39 C41 178.97(14) . . . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.041


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_rrt2045
_database_code_depnum_ccdc_archive 'CCDC 2099716'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[{2,5-bis[(tripropan-2-ylsilyl)ethynyl]benzene-1,4-diyl}bis(ethyne-2,1-diylpenta-cene-13,6-diylethyne-2,1-diyl)]bis[tris(2-methylpropyl)silane]?2CH2Cl2'
_chemical_name_common            PD2
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H122 Si4, 2(C H2 Cl2)'
_chemical_formula_sum            'C106 H126 Cl4 Si4'
_chemical_formula_weight         1654.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.3982(6)
_cell_length_b                   34.669(2)
_cell_length_c                   16.6828(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.028(4)
_cell_angle_gamma                90
_cell_volume                     4857.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9605
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      72.13

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    1.913
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56514
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.549
_diffrn_reflns_theta_max         72.274
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9420
_reflns_number_gt                6287
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1149P)²+2.7273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00067(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9420
_refine_ls_number_parameters     571
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2281
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.010
_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 0.40625(14) 0.44034(3) 0.82673(5) 0.0505(3) Uani 1 1 d D . . . .
Si2 Si 0.85393(11) 0.22857(3) 0.02397(5) 0.0402(2) Uani 1 1 d . . . . .
C1 C 0.4313(5) 0.45615(9) 0.72186(18) 0.0466(8) Uani 1 1 d . . . . .
C2 C 0.4527(4) 0.46884(9) 0.65592(16) 0.0399(7) Uani 1 1 d . . . . .
C3 C 0.4763(4) 0.48464(8) 0.57733(15) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.5195(4) 0.46097(9) 0.51374(16) 0.0390(7) Uani 1 1 d . . . . .
H4 H 0.533813 0.434167 0.523098 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5425(4) 0.47541(8) 0.43665(15) 0.0354(6) Uani 1 1 d . . . . .
C6 C 0.5876(4) 0.44955(9) 0.37334(16) 0.0380(7) Uani 1 1 d . . . . .
C7 C 0.6221(4) 0.42682(8) 0.32318(16) 0.0376(7) Uani 1 1 d . . . . .
C8 C 0.7690(4) 0.30247(9) 0.11283(16) 0.0386(7) Uani 1 1 d . . . . .
C9 C 0.8065(4) 0.27474(9) 0.07307(17) 0.0417(7) Uani 1 1 d . . . . .
C11 C 0.2904(6) 0.39435(12) 0.8290(2) 0.0688(12) Uani 1 1 d . . . . .
H11 H 0.265888 0.389066 0.886625 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3816(9) 0.35987(16) 0.7986(4) 0.130(3) Uani 1 1 d . . . . .
H12A H 0.484365 0.358278 0.826243 0.156 Uiso 1 1 calc R U . . .
H12B H 0.320253 0.336348 0.808883 0.156 Uiso 1 1 calc R U . . .
H12C H 0.399504 0.362583 0.740800 0.156 Uiso 1 1 calc R U . . .
C13 C 0.1330(8) 0.3966(2) 0.7863(4) 0.125(2) Uani 1 1 d . . . . .
H13A H 0.073219 0.418984 0.805890 0.150 Uiso 1 1 calc R U . . .
H13B H 0.151142 0.399276 0.728541 0.150 Uiso 1 1 calc R U . . .
H13C H 0.071891 0.373041 0.796625 0.150 Uiso 1 1 calc R U . . .
C14A C 0.6177(9) 0.4302(3) 0.8617(4) 0.073(2) Uani 0.724(11) 1 d D . P A 1
H14A H 0.662979 0.410548 0.824224 0.087 Uiso 0.724(11) 1 calc R U P A 1
C15A C 0.7237(13) 0.4667(3) 0.8544(7) 0.111(4) Uani 0.724(11) 1 d D . P A 1
H15A H 0.715307 0.477167 0.800012 0.167 Uiso 0.724(11) 1 calc R U P A 1
H15B H 0.687949 0.486128 0.893094 0.167 Uiso 0.724(11) 1 calc R U P A 1
H15C H 0.834710 0.459843 0.865562 0.167 Uiso 0.724(11) 1 calc R U P A 1
C16A C 0.6282(18) 0.4131(5) 0.9462(6) 0.144(6) Uani 0.724(11) 1 d D . P A 1
H16A H 0.560573 0.390161 0.949484 0.215 Uiso 0.724(11) 1 calc R U P A 1
H16B H 0.738786 0.406016 0.957772 0.215 Uiso 0.724(11) 1 calc R U P A 1
H16C H 0.592024 0.432301 0.985304 0.215 Uiso 0.724(11) 1 calc R U P A 1
C14B C 0.584(2) 0.4459(8) 0.8893(10) 0.080(7) Uani 0.276(11) 1 d D . P A 2
H14B H 0.586581 0.474031 0.902242 0.096 Uiso 0.276(11) 1 calc R U P A 2
C15B C 0.739(4) 0.4387(12) 0.8468(18) 0.145(16) Uani 0.276(11) 1 d D . P A 2
H15D H 0.737644 0.451866 0.794895 0.217 Uiso 0.276(11) 1 calc R U P A 2
H15E H 0.826646 0.448512 0.879450 0.217 Uiso 0.276(11) 1 calc R U P A 2
H15F H 0.752240 0.410880 0.838408 0.217 Uiso 0.276(11) 1 calc R U P A 2
C16B C 0.576(4) 0.4263(10) 0.9708(13) 0.101(9) Uani 0.276(11) 1 d D . P A 2
H16D H 0.472594 0.431868 0.995878 0.151 Uiso 0.276(11) 1 calc R U P A 2
H16E H 0.587131 0.398325 0.963990 0.151 Uiso 0.276(11) 1 calc R U P A 2
H16F H 0.661537 0.435958 1.005033 0.151 Uiso 0.276(11) 1 calc R U P A 2
C17A C 0.3180(12) 0.4808(2) 0.8864(4) 0.071(2) Uani 0.724(11) 1 d D . P A 1
H17A H 0.411366 0.496432 0.904588 0.086 Uiso 0.724(11) 1 calc R U P A 1
C18A C 0.235(3) 0.4682(9) 0.9635(9) 0.107(5) Uani 0.724(11) 1 d D . P A 1
H18A H 0.304509 0.450346 0.992933 0.161 Uiso 0.724(11) 1 calc R U P A 1
H18B H 0.213616 0.490873 0.996828 0.161 Uiso 0.724(11) 1 calc R U P A 1
H18C H 0.134955 0.455273 0.950326 0.161 Uiso 0.724(11) 1 calc R U P A 1
C19A C 0.2170(13) 0.5085(3) 0.8381(5) 0.101(4) Uani 0.724(11) 1 d D . P A 1
H19A H 0.274147 0.515851 0.789285 0.151 Uiso 0.724(11) 1 calc R U P A 1
H19B H 0.116365 0.495970 0.823687 0.151 Uiso 0.724(11) 1 calc R U P A 1
H19C H 0.195026 0.531570 0.870188 0.151 Uiso 0.724(11) 1 calc R U P A 1
C17B C 0.248(2) 0.4771(4) 0.8590(10) 0.070(6) Uani 0.276(11) 1 d D . P A 2
H17B H 0.157430 0.477430 0.819827 0.084 Uiso 0.276(11) 1 calc R U P A 2
C18B C 0.187(9) 0.467(3) 0.943(2) 0.14(3) Uani 0.276(11) 1 d D . P A 2
H18D H 0.135310 0.442099 0.941807 0.205 Uiso 0.276(11) 1 calc R U P A 2
H18E H 0.276301 0.467042 0.980280 0.205 Uiso 0.276(11) 1 calc R U P A 2
H18F H 0.109550 0.487034 0.959513 0.205 Uiso 0.276(11) 1 calc R U P A 2
C19B C 0.327(4) 0.5172(5) 0.8630(14) 0.098(8) Uani 0.276(11) 1 d D . P A 2
H19D H 0.367755 0.524175 0.809845 0.148 Uiso 0.276(11) 1 calc R U P A 2
H19E H 0.249250 0.536430 0.880489 0.148 Uiso 0.276(11) 1 calc R U P A 2
H19F H 0.416000 0.516439 0.901255 0.148 Uiso 0.276(11) 1 calc R U P A 2
C20 C 0.6629(4) 0.39731(8) 0.26615(15) 0.0353(6) Uani 1 1 d . . . . .
C21 C 0.8108(4) 0.37819(8) 0.27324(15) 0.0369(7) Uani 1 1 d . . . . .
C22 C 0.9275(4) 0.38957(9) 0.32917(16) 0.0419(7) Uani 1 1 d . . . . .
H22 H 0.906057 0.411051 0.362837 0.050 Uiso 1 1 calc R U . . .
C23 C 1.0720(4) 0.37074(9) 0.33710(17) 0.0410(7) Uani 1 1 d . . . . .
C24 C 1.1903(5) 0.38253(10) 0.39374(19) 0.0510(9) Uani 1 1 d . . . . .
H24 H 1.169719 0.403737 0.428294 0.061 Uiso 1 1 calc R U . . .
C25 C 1.3314(5) 0.36373(11) 0.3985(2) 0.0551(9) Uani 1 1 d . . . . .
H25 H 1.408842 0.372031 0.436306 0.066 Uiso 1 1 calc R U . . .
C26 C 1.3653(5) 0.33183(11) 0.3481(2) 0.0536(9) Uani 1 1 d . . . . .
H26 H 1.465177 0.319102 0.352161 0.064 Uiso 1 1 calc R U . . .
C27 C 1.2564(4) 0.31945(10) 0.29429(19) 0.0471(8) Uani 1 1 d . . . . .
H27 H 1.280881 0.297959 0.261200 0.056 Uiso 1 1 calc R U . . .
C28 C 1.1052(4) 0.33798(9) 0.28604(16) 0.0404(7) Uani 1 1 d . . . . .
C29 C 0.9919(4) 0.32660(8) 0.23033(16) 0.0380(7) Uani 1 1 d . . . . .
H29 H 1.014014 0.305059 0.196931 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8453(4) 0.34587(8) 0.22153(15) 0.0357(7) Uani 1 1 d . . . . .
C31 C 0.7325(4) 0.33481(8) 0.16262(15) 0.0354(7) Uani 1 1 d . . . . .
C32 C 0.5859(4) 0.35469(8) 0.15418(15) 0.0347(6) Uani 1 1 d . . . . .
C33 C 0.4705(4) 0.34349(9) 0.09713(15) 0.0377(7) Uani 1 1 d . . . . .
H33 H 0.493359 0.322646 0.062011 0.045 Uiso 1 1 calc R U . . .
C34 C 0.3252(4) 0.36197(9) 0.09095(16) 0.0382(7) Uani 1 1 d . . . . .
C35 C 0.2053(4) 0.35005(10) 0.03441(17) 0.0447(8) Uani 1 1 d . . . . .
H35 H 0.226382 0.329247 -0.001081 0.054 Uiso 1 1 calc R U . . .
C36 C 0.0627(5) 0.36821(10) 0.03137(19) 0.0496(8) Uani 1 1 d . . . . .
H36 H -0.015288 0.359893 -0.006114 0.060 Uiso 1 1 calc R U . . .
C37 C 0.0279(4) 0.39961(10) 0.08362(19) 0.0497(8) Uani 1 1 d . . . . .
H37 H -0.073307 0.411779 0.080832 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1367(4) 0.41230(10) 0.13695(18) 0.0468(8) Uani 1 1 d . . . . .
H38 H 0.111840 0.433550 0.170664 0.056 Uiso 1 1 calc R U . . .
C39 C 0.2898(4) 0.39399(9) 0.14332(16) 0.0388(7) Uani 1 1 d . . . . .
C40 C 0.4022(4) 0.40543(9) 0.19901(16) 0.0404(7) Uani 1 1 d . . . . .
H40 H 0.378911 0.426657 0.233045 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5502(4) 0.38667(8) 0.20703(15) 0.0356(7) Uani 1 1 d . . . . .
C42 C 0.7484(4) 0.22760(9) -0.07529(18) 0.0451(8) Uani 1 1 d . . . . .
H42A H 0.809728 0.210608 -0.111630 0.054 Uiso 1 1 calc R U . . .
H42B H 0.643225 0.215355 -0.067007 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7209(5) 0.26633(10) -0.1191(2) 0.0553(9) Uani 1 1 d . . . . .
H43 H 0.662233 0.283800 -0.081624 0.066 Uiso 1 1 calc R U . . .
C44 C 0.6182(6) 0.26084(12) -0.1933(2) 0.0711(12) Uani 1 1 d . . . . .
H44A H 0.518001 0.248304 -0.178207 0.085 Uiso 1 1 calc R U . . .
H44B H 0.595491 0.286012 -0.217427 0.085 Uiso 1 1 calc R U . . .
H44C H 0.674935 0.244650 -0.232050 0.085 Uiso 1 1 calc R U . . .
C45 C 0.8782(7) 0.28581(14) -0.1404(3) 0.0848(15) Uani 1 1 d . . . . .
H45A H 0.942389 0.289062 -0.091816 0.102 Uiso 1 1 calc R U . . .
H45B H 0.936350 0.269762 -0.178904 0.102 Uiso 1 1 calc R U . . .
H45C H 0.856906 0.311124 -0.164281 0.102 Uiso 1 1 calc R U . . .
C46 C 0.7749(4) 0.19173(10) 0.09687(17) 0.0470(8) Uani 1 1 d . . . . .
H46A H 0.806257 0.200170 0.151326 0.056 Uiso 1 1 calc R U . . .
H46B H 0.657174 0.192892 0.094444 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8228(5) 0.14943(10) 0.08843(19) 0.0502(8) Uani 1 1 d . . . . .
H47 H 0.941610 0.147754 0.090173 0.060 Uiso 1 1 calc R U . . .
C48 C 0.7557(7) 0.12550(13) 0.1571(2) 0.0813(15) Uani 1 1 d . . . . .
H48A H 0.792576 0.136141 0.208263 0.098 Uiso 1 1 calc R U . . .
H48B H 0.639108 0.126182 0.155262 0.098 Uiso 1 1 calc R U . . .
H48C H 0.792278 0.098768 0.151959 0.098 Uiso 1 1 calc R U . . .
C49 C 0.7668(6) 0.13328(11) 0.0098(2) 0.0736(13) Uani 1 1 d . . . . .
H49A H 0.810238 0.148773 -0.034212 0.088 Uiso 1 1 calc R U . . .
H49B H 0.803357 0.106563 0.004455 0.088 Uiso 1 1 calc R U . . .
H49C H 0.650187 0.133976 0.007758 0.088 Uiso 1 1 calc R U . . .
C50 C 1.0742(4) 0.22431(10) 0.0081(2) 0.0510(8) Uani 1 1 d . . . . .
H50A H 1.098330 0.196672 -0.000504 0.061 Uiso 1 1 calc R U . . .
H50B H 1.099966 0.237886 -0.042430 0.061 Uiso 1 1 calc R U . . .
C51 C 1.1899(5) 0.23928(11) 0.0728(2) 0.0604(10) Uani 1 1 d . . . . .
H51 H 1.161831 0.266820 0.083688 0.072 Uiso 1 1 calc R U . . .
C52 C 1.3608(6) 0.23858(14) 0.0405(4) 0.0869(15) Uani 1 1 d . . . . .
H52A H 1.365543 0.252877 -0.010140 0.104 Uiso 1 1 calc R U . . .
H52B H 1.432483 0.250599 0.079565 0.104 Uiso 1 1 calc R U . . .
H52C H 1.393705 0.211816 0.031337 0.104 Uiso 1 1 calc R U . . .
C53 C 1.1755(7) 0.21774(16) 0.1506(3) 0.0955(18) Uani 1 1 d . . . . .
H53A H 1.064964 0.218823 0.169333 0.115 Uiso 1 1 calc R U . . .
H53B H 1.206598 0.190780 0.142490 0.115 Uiso 1 1 calc R U . . .
H53C H 1.245376 0.229564 0.190719 0.115 Uiso 1 1 calc R U . . .
Cl1S Cl 0.0455(3) 0.45104(5) 0.56464(10) 0.1284(7) Uani 1 1 d . . . . .
Cl2S Cl -0.1298(2) 0.50893(6) 0.65221(12) 0.1331(6) Uani 1 1 d . . . . .
C1S C 0.0503(7) 0.49197(17) 0.6221(4) 0.1011(18) Uani 1 1 d . . . . .
H1SA H 0.115602 0.486731 0.670274 0.121 Uiso 1 1 calc R U . . .
H1SB H 0.104614 0.512501 0.591172 0.121 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 C14B 1.830(13) . ?
Si1 C1 1.845(3) . ?
Si1 C11 1.868(4) . ?
Si1 C17A 1.873(6) . ?
Si1 C14A 1.902(7) . ?
Si1 C17B 1.923(13) . ?
Si2 C9 1.842(3) . ?
Si2 C50 1.875(4) . ?
Si2 C42 1.878(3) . ?
Si2 C46 1.885(3) . ?
C1 C2 1.198(4) . ?
C2 C3 1.435(4) . ?
C3 C4 1.389(4) . ?
C3 C5 1.414(4) 3_666 ?
C4 C5 1.394(4) . ?
C5 C6 1.436(4) . ?
C6 C7 1.185(4) . ?
C7 C20 1.439(4) . ?
C8 C9 1.210(4) . ?
C8 C31 1.429(4) . ?
C11 C13 1.504(7) . ?
C11 C12 1.508(7) . ?
C14A C16A 1.532(8) . ?
C14A C15A 1.551(10) . ?
C14B C15B 1.501(15) . ?
C14B C16B 1.522(14) . ?
C17A C19A 1.513(9) . ?
C17A C18A 1.526(9) . ?
C17B C18B 1.522(14) . ?
C17B C19B 1.544(15) . ?
C20 C21 1.412(4) . ?
C20 C41 1.416(4) . ?
C21 C22 1.409(4) . ?
C21 C30 1.444(4) . ?
C22 C23 1.384(5) . ?
C23 C24 1.431(4) . ?
C23 C28 1.447(4) . ?
C24 C25 1.355(5) . ?
C25 C26 1.419(5) . ?
C26 C27 1.351(5) . ?
C27 C28 1.429(5) . ?
C28 C29 1.387(4) . ?
C29 C30 1.409(4) . ?
C30 C31 1.418(4) . ?
C31 C32 1.418(4) . ?
C32 C33 1.413(4) . ?
C32 C41 1.448(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.440(4) . ?
C34 C39 1.444(4) . ?
C35 C36 1.354(5) . ?
C36 C37 1.425(5) . ?
C37 C38 1.349(5) . ?
C38 C39 1.438(5) . ?
C39 C40 1.382(4) . ?
C40 C41 1.409(4) . ?
C42 C43 1.546(5) . ?
C43 C44 1.521(5) . ?
C43 C45 1.526(6) . ?
C46 C47 1.528(5) . ?
C47 C49 1.502(5) . ?
C47 C48 1.523(5) . ?
C50 C51 1.542(5) . ?
C51 C53 1.502(6) . ?
C51 C52 1.534(6) . ?
Cl1S C1S 1.712(6) . ?
Cl2S C1S 1.700(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
C14B Si1 C1 114.6(6) . . ?
C14B Si1 C11 120.1(8) . . ?
C1 Si1 C11 109.42(17) . . ?
C1 Si1 C17A 109.1(2) . . ?
C11 Si1 C17A 115.0(3) . . ?
C1 Si1 C14A 103.8(3) . . ?
C11 Si1 C14A 108.8(3) . . ?
C17A Si1 C14A 110.2(4) . . ?
C14B Si1 C17B 109.6(10) . . ?
C1 Si1 C17B 98.5(5) . . ?
C11 Si1 C17B 101.5(6) . . ?
C9 Si2 C50 110.18(15) . . ?
C9 Si2 C42 107.79(14) . . ?
C50 Si2 C42 109.85(16) . . ?
C9 Si2 C46 103.03(14) . . ?
C50 Si2 C46 112.69(17) . . ?
C42 Si2 C46 113.00(15) . . ?
C2 C1 Si1 175.2(3) . . ?
C1 C2 C3 178.9(3) . . ?
C4 C3 C5 118.8(3) . 3_666 ?
C4 C3 C2 120.6(3) . . ?
C5 C3 C2 120.6(2) 3_666 . ?
C3 C4 C5 121.9(3) . . ?
C4 C5 C3 119.3(2) . 3_666 ?
C4 C5 C6 119.4(3) . . ?
C3 C5 C6 121.3(2) 3_666 . ?
C7 C6 C5 176.9(3) . . ?
C6 C7 C20 176.3(3) . . ?
C9 C8 C31 176.7(3) . . ?
C8 C9 Si2 172.3(3) . . ?
C13 C11 C12 109.2(5) . . ?
C13 C11 Si1 113.8(3) . . ?
C12 C11 Si1 113.9(4) . . ?
C16A C14A C15A 110.8(10) . . ?
C16A C14A Si1 114.0(7) . . ?
C15A C14A Si1 111.2(7) . . ?
C15B C14B C16B 113(2) . . ?
C15B C14B Si1 115(2) . . ?
C16B C14B Si1 115.2(17) . . ?
C19A C17A C18A 112.0(14) . . ?
C19A C17A Si1 114.4(6) . . ?
C18A C17A Si1 114.5(13) . . ?
C18B C17B C19B 108(3) . . ?
C18B C17B Si1 110(4) . . ?
C19B C17B Si1 107.9(14) . . ?
C21 C20 C41 121.6(3) . . ?
C21 C20 C7 119.2(3) . . ?
C41 C20 C7 119.1(3) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 C30 118.2(3) . . ?
C20 C21 C30 119.4(3) . . ?
C23 C22 C21 122.7(3) . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 C28 118.9(3) . . ?
C24 C23 C28 118.6(3) . . ?
C25 C24 C23 120.6(3) . . ?
C24 C25 C26 121.1(3) . . ?
C27 C26 C25 120.4(4) . . ?
C26 C27 C28 121.5(3) . . ?
C29 C28 C27 123.1(3) . . ?
C29 C28 C23 119.0(3) . . ?
C27 C28 C23 117.9(3) . . ?
C28 C29 C30 122.3(3) . . ?
C29 C30 C31 121.9(3) . . ?
C29 C30 C21 118.8(3) . . ?
C31 C30 C21 119.3(3) . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 C8 118.1(3) . . ?
C32 C31 C8 120.7(3) . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 C41 118.6(3) . . ?
C31 C32 C41 119.5(3) . . ?
C34 C33 C32 121.9(3) . . ?
C33 C34 C35 122.2(3) . . ?
C33 C34 C39 119.6(3) . . ?
C35 C34 C39 118.2(3) . . ?
C36 C35 C34 120.6(3) . . ?
C35 C36 C37 120.9(3) . . ?
C38 C37 C36 120.9(3) . . ?
C37 C38 C39 120.7(3) . . ?
C40 C39 C38 122.2(3) . . ?
C40 C39 C34 119.1(3) . . ?
C38 C39 C34 118.6(3) . . ?
C39 C40 C41 122.2(3) . . ?
C40 C41 C20 122.4(3) . . ?
C40 C41 C32 118.6(3) . . ?
C20 C41 C32 119.0(3) . . ?
C43 C42 Si2 118.1(2) . . ?
C44 C43 C45 110.8(3) . . ?
C44 C43 C42 111.1(3) . . ?
C45 C43 C42 111.4(4) . . ?
C47 C46 Si2 119.9(2) . . ?
C49 C47 C48 109.8(3) . . ?
C49 C47 C46 110.9(3) . . ?
C48 C47 C46 110.9(3) . . ?
C51 C50 Si2 119.8(3) . . ?
C53 C51 C52 111.8(4) . . ?
C53 C51 C50 112.7(4) . . ?
C52 C51 C50 109.7(4) . . ?
Cl2S C1S Cl1S 115.6(4) . . ?

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
C5 C3 C4 C5 -0.9(5) 3_666 . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C3 1.0(5) . . . 3_666 ?
C3 C4 C5 C6 179.8(3) . . . . ?
C14B Si1 C11 C13 169.6(9) . . . . ?
C1 Si1 C11 C13 -54.7(4) . . . . ?
C17A Si1 C11 C13 68.4(5) . . . . ?
C14A Si1 C11 C13 -167.5(4) . . . . ?
C17B Si1 C11 C13 48.7(7) . . . . ?
C14B Si1 C11 C12 -64.4(10) . . . . ?
C1 Si1 C11 C12 71.3(4) . . . . ?
C17A Si1 C11 C12 -165.6(5) . . . . ?
C14A Si1 C11 C12 -41.5(5) . . . . ?
C17B Si1 C11 C12 174.7(6) . . . . ?
C1 Si1 C14A C16A -175.1(8) . . . . ?
C11 Si1 C14A C16A -58.6(9) . . . . ?
C17A Si1 C14A C16A 68.3(9) . . . . ?
C1 Si1 C14A C15A 58.9(7) . . . . ?
C11 Si1 C14A C15A 175.3(7) . . . . ?
C17A Si1 C14A C15A -57.8(8) . . . . ?
C1 Si1 C14B C15B -36(3) . . . . ?
C11 Si1 C14B C15B 98(2) . . . . ?
C17B Si1 C14B C15B -145(3) . . . . ?
C1 Si1 C14B C16B -169.0(17) . . . . ?
C11 Si1 C14B C16B -36(2) . . . . ?
C17B Si1 C14B C16B 81(2) . . . . ?
C1 Si1 C17A C19A 27.3(10) . . . . ?
C11 Si1 C17A C19A -96.0(8) . . . . ?
C14A Si1 C17A C19A 140.7(9) . . . . ?
C1 Si1 C17A C18A 158.6(13) . . . . ?
C11 Si1 C17A C18A 35.3(14) . . . . ?
C14A Si1 C17A C18A -88.1(14) . . . . ?
C14B Si1 C17B C18B -67(3) . . . . ?
C1 Si1 C17B C18B 173(3) . . . . ?
C11 Si1 C17B C18B 61(3) . . . . ?
C14B Si1 C17B C19B 50.0(17) . . . . ?
C1 Si1 C17B C19B -70.0(15) . . . . ?
C11 Si1 C17B C19B 178.1(14) . . . . ?
C41 C20 C21 C22 176.9(3) . . . . ?
C7 C20 C21 C22 -6.7(4) . . . . ?
C41 C20 C21 C30 -2.9(4) . . . . ?
C7 C20 C21 C30 173.5(3) . . . . ?
C20 C21 C22 C23 179.3(3) . . . . ?
C30 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C24 179.7(3) . . . . ?
C21 C22 C23 C28 -0.1(5) . . . . ?
C22 C23 C24 C25 -178.8(3) . . . . ?
C28 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C26 C27 C28 C29 178.6(3) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C22 C23 C28 C29 0.5(4) . . . . ?
C24 C23 C28 C29 -179.3(3) . . . . ?
C22 C23 C28 C27 178.9(3) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
C27 C28 C29 C30 -178.2(3) . . . . ?
C23 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 177.9(3) . . . . ?
C28 C29 C30 C21 -1.0(4) . . . . ?
C22 C21 C30 C29 1.4(4) . . . . ?
C20 C21 C30 C29 -178.8(3) . . . . ?
C22 C21 C30 C31 -177.5(3) . . . . ?
C20 C21 C30 C31 2.3(4) . . . . ?
C29 C30 C31 C32 -179.5(3) . . . . ?
C21 C30 C31 C32 -0.6(4) . . . . ?
C29 C30 C31 C8 1.7(4) . . . . ?
C21 C30 C31 C8 -179.4(3) . . . . ?
C30 C31 C32 C33 -178.4(3) . . . . ?
C8 C31 C32 C33 0.3(4) . . . . ?
C30 C31 C32 C41 -0.5(4) . . . . ?
C8 C31 C32 C41 178.2(3) . . . . ?
C31 C32 C33 C34 177.5(3) . . . . ?
C41 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 -178.3(3) . . . . ?
C32 C33 C34 C39 0.8(4) . . . . ?
C33 C34 C35 C36 178.3(3) . . . . ?
C39 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C37 C38 C39 C40 -177.9(3) . . . . ?
C37 C38 C39 C34 0.5(5) . . . . ?
C33 C34 C39 C40 -0.3(4) . . . . ?
C35 C34 C39 C40 178.8(3) . . . . ?
C33 C34 C39 C38 -178.7(3) . . . . ?
C35 C34 C39 C38 0.3(4) . . . . ?
C38 C39 C40 C41 177.9(3) . . . . ?
C34 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C20 -177.4(3) . . . . ?
C39 C40 C41 C32 0.9(4) . . . . ?
C21 C20 C41 C40 -179.9(3) . . . . ?
C7 C20 C41 C40 3.6(4) . . . . ?
C21 C20 C41 C32 1.8(4) . . . . ?
C7 C20 C41 C32 -174.6(3) . . . . ?
C33 C32 C41 C40 -0.4(4) . . . . ?
C31 C32 C41 C40 -178.4(3) . . . . ?
C33 C32 C41 C20 177.9(3) . . . . ?
C31 C32 C41 C20 -0.1(4) . . . . ?
C9 Si2 C42 C43 30.8(3) . . . . ?
C50 Si2 C42 C43 -89.2(3) . . . . ?
C46 Si2 C42 C43 144.0(3) . . . . ?
Si2 C42 C43 C44 -173.6(3) . . . . ?
Si2 C42 C43 C45 62.2(4) . . . . ?
C9 Si2 C46 C47 -166.2(3) . . . . ?
C50 Si2 C46 C47 -47.5(3) . . . . ?
C42 Si2 C46 C47 77.8(3) . . . . ?
Si2 C46 C47 C49 -62.2(4) . . . . ?
Si2 C46 C47 C48 175.6(3) . . . . ?
C9 Si2 C50 C51 38.4(3) . . . . ?
C42 Si2 C50 C51 157.0(3) . . . . ?
C46 Si2 C50 C51 -76.0(3) . . . . ?
Si2 C50 C51 C53 63.7(5) . . . . ?
Si2 C50 C51 C52 -170.9(3) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.065


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/CH2Cl2'
####################################################################### 
# 
# 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_rrt2053
_database_code_depnum_ccdc_archive 'CCDC 2099717'
loop_
_audit_author_name
_audit_author_address
'Michael Ferguson'
;University of Alberta
Canada
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_FORMU01_rrt2053             
;
PROBLEM: There is a discrepancy between the atom counts in the 
RESPONSE: The reported formula (and Mu, F000, etc) contain the contributions
of the solvent dichloromethane molecules that were removed by use of the 
SQUEEZE routine of the program PLATON.  See _platon_squeeze_details at the
#end of this CIF for more details. 
;
_vrf_CELLZ01_rrt2053             
;
PROBLEM: Difference between formula and atom_site contents detected. 
RESPONSE: see response to FORMU01
;
_vrf_PLAT041_rrt2053             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: see response to FORMU01
;
_vrf_PLAT051_rrt2053             
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      27.57 % 
RESPONSE: see response to FORMU01
;
_vrf_PLAT068_rrt2053             
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: see response to FORMU01
;

_vrf_PLAT220_rrt2053             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.3 Ratio 
RESPONSE: Related to the probable unresolved disorder of some the isobutyl 
groups.  Also applies to PLAT222, PLAT242.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[{2,5-bis[tris(2-methylpropyl)silyl]benzene-1,4-diyl}bis(ethyne-2,1-diylpentacene-13,6-diylethyne-2,1-diyl)]bis[tris(2-methylpropyl)silane]?0.65CH2Cl2 solvate'
_chemical_name_common            PD3
_chemical_melting_point          ?
_chemical_formula_moiety         'C106 H134 Si4, 0.65(C H2 Cl2)'
_chemical_formula_sum            'C106.65 H135.30 Cl1.30 Si4'
_chemical_formula_weight         1575.69

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.0655(3)
_cell_length_b                   14.6582(5)
_cell_length_c                   41.1040(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.616(2)
_cell_angle_gamma                90
_cell_volume                     4857.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6037
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      69.54

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             1707
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70805
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         70.321
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9154
_reflns_number_gt                7006
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+1.8403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9154
_refine_ls_number_parameters     527
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.35419(7) 0.57847(4) 0.57010(2) 0.03172(15) Uani 1 1 d D . . . .
Si2 Si 0.18864(7) -0.11160(4) 0.71040(2) 0.03238(15) Uani 1 1 d . . . . .
C1 C 0.4540(2) 0.43934(13) 0.52394(4) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.4375(2) 0.53328(13) 0.53041(4) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.4853(2) 0.59174(13) 0.50570(4) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.476468 0.655651 0.509070 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4121(2) 0.37124(14) 0.54740(5) 0.0308(4) Uani 1 1 d . . . . .
C5 C 0.3844(3) 0.31018(14) 0.56602(5) 0.0342(5) Uani 1 1 d . . . . .
C6 C 0.2652(3) 0.03331(14) 0.65977(5) 0.0347(5) Uani 1 1 d . . . . .
C7 C 0.2328(3) -0.02161(15) 0.68071(5) 0.0365(5) Uani 1 1 d . . . . .
C8 C 0.3554(3) 0.23919(14) 0.58909(5) 0.0341(5) Uani 1 1 d . . . . .
C9 C 0.4789(3) 0.22043(14) 0.61326(5) 0.0333(4) Uani 1 1 d . . . . .
C10 C 0.6297(3) 0.26777(14) 0.61479(5) 0.0370(5) Uani 1 1 d . . . . .
H10 H 0.648208 0.314519 0.599303 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7526(3) 0.24921(14) 0.63793(5) 0.0365(5) Uani 1 1 d . . . . .
C12 C 0.9068(3) 0.29689(16) 0.63906(6) 0.0432(5) Uani 1 1 d . . . . .
H12 H 0.925094 0.344528 0.623913 0.052 Uiso 1 1 calc R U . . .
C13 C 1.0278(3) 0.27557(16) 0.66134(6) 0.0451(5) Uani 1 1 d . . . . .
H13 H 1.130195 0.307626 0.661512 0.054 Uiso 1 1 calc R U . . .
C14 C 1.0014(3) 0.20502(17) 0.68452(6) 0.0461(6) Uani 1 1 d . . . . .
H14 H 1.086146 0.190905 0.700232 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8569(3) 0.15791(16) 0.68443(5) 0.0422(5) Uani 1 1 d . . . . .
H15 H 0.842450 0.110903 0.700004 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7258(3) 0.17753(14) 0.66134(5) 0.0361(5) Uani 1 1 d . . . . .
C17 C 0.5769(3) 0.13022(14) 0.66020(5) 0.0359(5) Uani 1 1 d . . . . .
H17 H 0.559609 0.083377 0.675711 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4504(3) 0.14911(13) 0.63687(5) 0.0321(4) Uani 1 1 d . . . . .
C19 C 0.2984(3) 0.10019(14) 0.63542(5) 0.0329(4) Uani 1 1 d . . . . .
C20 C 0.1761(3) 0.11796(14) 0.61069(5) 0.0330(4) Uani 1 1 d . . . . .
C21 C 0.0246(3) 0.07073(14) 0.60858(5) 0.0371(5) Uani 1 1 d . . . . .
H21 H 0.004243 0.023839 0.623913 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0957(3) 0.08999(15) 0.58503(5) 0.0390(5) Uani 1 1 d . . . . .
C23 C -0.2513(3) 0.04326(17) 0.58322(6) 0.0469(6) Uani 1 1 d . . . . .
H23 H -0.272886 -0.003813 0.598413 0.056 Uiso 1 1 calc R U . . .
C24 C -0.3686(3) 0.06483(19) 0.56025(7) 0.0557(7) Uani 1 1 d . . . . .
H24 H -0.470619 0.032392 0.559425 0.067 Uiso 1 1 calc R U . . .
C25 C -0.3405(3) 0.13572(19) 0.53732(7) 0.0567(7) Uani 1 1 d . . . . .
H25 H -0.424137 0.150587 0.521468 0.068 Uiso 1 1 calc R U . . .
C26 C -0.1957(3) 0.18179(18) 0.53802(6) 0.0514(6) Uani 1 1 d . . . . .
H26 H -0.178760 0.228813 0.522561 0.062 Uiso 1 1 calc R U . . .
C27 C -0.0667(3) 0.16120(16) 0.56164(5) 0.0414(5) Uani 1 1 d . . . . .
C28 C 0.0822(3) 0.20764(15) 0.56312(5) 0.0405(5) Uani 1 1 d . . . . .
H28 H 0.101830 0.253767 0.547461 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2057(3) 0.18901(14) 0.58701(5) 0.0342(5) Uani 1 1 d . . . . .
C30 C 0.5033(3) 0.54187(17) 0.60393(5) 0.0392(5) Uani 1 1 d D . . . .
H30A H 0.557436 0.484776 0.596953 0.047 Uiso 0.747(5) 1 calc R U P A 1
H30B H 0.591061 0.588914 0.605985 0.047 Uiso 0.747(5) 1 calc R U P A 1
H30C H 0.529509 0.476598 0.600618 0.047 Uiso 0.253(5) 1 calc R U P A 2
H30D H 0.607732 0.576426 0.601534 0.047 Uiso 0.253(5) 1 calc R U P A 2
C31A C 0.4345(6) 0.5253(4) 0.63836(8) 0.0423(11) Uani 0.747(5) 1 d D . P A 1
H31A H 0.341902 0.480101 0.636610 0.051 Uiso 0.747(5) 1 calc R U P A 1
C32A C 0.3693(5) 0.6127(3) 0.65253(8) 0.0623(12) Uani 0.747(5) 1 d D . P A 1
H32A H 0.282215 0.637670 0.638002 0.075 Uiso 0.747(5) 1 calc R U P A 1
H32B H 0.323433 0.600321 0.673911 0.075 Uiso 0.747(5) 1 calc R U P A 1
H32C H 0.459936 0.656982 0.654900 0.075 Uiso 0.747(5) 1 calc R U P A 1
C33A C 0.5707(6) 0.4872(3) 0.66139(8) 0.0699(14) Uani 0.747(5) 1 d D . P A 1
H33A H 0.613999 0.430314 0.652398 0.084 Uiso 0.747(5) 1 calc R U P A 1
H33B H 0.660838 0.531755 0.663738 0.084 Uiso 0.747(5) 1 calc R U P A 1
H33C H 0.524335 0.475094 0.682748 0.084 Uiso 0.747(5) 1 calc R U P A 1
C31B C 0.4488(19) 0.5535(10) 0.6386(3) 0.046(5) Uiso 0.253(5) 1 d D . P A 2
H31B H 0.383504 0.611101 0.640532 0.056 Uiso 0.253(5) 1 calc R U P A 2
C32B C 0.3407(17) 0.4727(9) 0.6457(3) 0.078(4) Uiso 0.253(5) 1 d D . P A 2
H32D H 0.246004 0.471488 0.630244 0.094 Uiso 0.253(5) 1 calc R U P A 2
H32E H 0.405212 0.416455 0.643596 0.094 Uiso 0.253(5) 1 calc R U P A 2
H32F H 0.300612 0.477572 0.667914 0.094 Uiso 0.253(5) 1 calc R U P A 2
C33B C 0.593(2) 0.5544(17) 0.6623(5) 0.131(8) Uiso 0.253(5) 1 d D . P A 2
H33D H 0.663757 0.606839 0.657824 0.157 Uiso 0.253(5) 1 calc R U P A 2
H33E H 0.551737 0.559055 0.684457 0.157 Uiso 0.253(5) 1 calc R U P A 2
H33F H 0.656336 0.497939 0.660138 0.157 Uiso 0.253(5) 1 calc R U P A 2
C34 C 0.1461(3) 0.52334(18) 0.57600(5) 0.0431(5) Uani 1 1 d . . . . .
H34A H 0.165701 0.460230 0.583773 0.052 Uiso 1 1 calc R U . . .
H34B H 0.090344 0.556561 0.593585 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0258(3) 0.5189(2) 0.54655(6) 0.0495(6) Uani 1 1 d . . . . .
H35 H 0.087990 0.493382 0.527915 0.059 Uiso 1 1 calc R U . . .
C36 C -0.1184(3) 0.4549(2) 0.55282(8) 0.0694(8) Uani 1 1 d . . . . .
H36A H -0.075495 0.394946 0.559362 0.083 Uiso 1 1 calc R U . . .
H36B H -0.185461 0.479946 0.570233 0.083 Uiso 1 1 calc R U . . .
H36C H -0.187257 0.448749 0.532914 0.083 Uiso 1 1 calc R U . . .
C37 C -0.0377(4) 0.6112(2) 0.53651(8) 0.0787(10) Uani 1 1 d . . . . .
H37A H 0.056151 0.651739 0.532540 0.094 Uiso 1 1 calc R U . . .
H37B H -0.106305 0.605421 0.516552 0.094 Uiso 1 1 calc R U . . .
H37C H -0.104509 0.636618 0.553871 0.094 Uiso 1 1 calc R U . . .
C38A C 0.3198(4) 0.70448(19) 0.57036(9) 0.0393(8) Uani 0.774(4) 1 d D . P B 1
H38A H 0.295255 0.723558 0.547632 0.047 Uiso 0.774(4) 1 calc R U P B 1
H38B H 0.218647 0.716240 0.582790 0.047 Uiso 0.774(4) 1 calc R U P B 1
C39A C 0.4569(4) 0.7677(2) 0.58413(7) 0.0426(8) Uani 0.774(4) 1 d D . P B 1
H39A H 0.505995 0.737925 0.604058 0.051 Uiso 0.774(4) 1 calc R U P B 1
C40A C 0.3860(5) 0.8584(3) 0.59429(12) 0.0736(13) Uani 0.774(4) 1 d D . P B 1
H40A H 0.296562 0.848141 0.609520 0.088 Uiso 0.774(4) 1 calc R U P B 1
H40B H 0.473469 0.895108 0.604907 0.088 Uiso 0.774(4) 1 calc R U P B 1
H40C H 0.342045 0.890690 0.575044 0.088 Uiso 0.774(4) 1 calc R U P B 1
C41A C 0.5952(4) 0.7820(3) 0.56062(9) 0.0579(10) Uani 0.774(4) 1 d D . P B 1
H41A H 0.640036 0.722704 0.554232 0.069 Uiso 0.774(4) 1 calc R U P B 1
H41B H 0.551915 0.814055 0.541262 0.069 Uiso 0.774(4) 1 calc R U P B 1
H41C H 0.683339 0.818473 0.571125 0.069 Uiso 0.774(4) 1 calc R U P B 1
C38B C 0.3668(18) 0.7082(5) 0.5614(3) 0.044(4) Uiso 0.226(4) 1 d D . P B 2
H38C H 0.485385 0.722742 0.558596 0.053 Uiso 0.226(4) 1 calc R U P B 2
H38D H 0.310374 0.718454 0.539980 0.053 Uiso 0.226(4) 1 calc R U P B 2
C39B C 0.2978(15) 0.7810(8) 0.5851(3) 0.057(3) Uiso 0.226(4) 1 d D . P B 2
H39B H 0.201784 0.753388 0.596400 0.068 Uiso 0.226(4) 1 calc R U P B 2
C40B C 0.244(2) 0.8699(11) 0.5717(5) 0.102(6) Uiso 0.226(4) 1 d D . P B 2
H40D H 0.159956 0.860354 0.554403 0.122 Uiso 0.226(4) 1 calc R U P B 2
H40E H 0.197640 0.907001 0.589028 0.122 Uiso 0.226(4) 1 calc R U P B 2
H40F H 0.339938 0.901538 0.562741 0.122 Uiso 0.226(4) 1 calc R U P B 2
C41B C 0.426(2) 0.8108(13) 0.6109(4) 0.089(5) Uiso 0.226(4) 1 d D . P B 2
H41D H 0.472282 0.756827 0.621941 0.106 Uiso 0.226(4) 1 calc R U P B 2
H41E H 0.515036 0.844564 0.600577 0.106 Uiso 0.226(4) 1 calc R U P B 2
H41F H 0.372739 0.850027 0.626864 0.106 Uiso 0.226(4) 1 calc R U P B 2
C42 C 0.3975(3) -0.13967(17) 0.72913(6) 0.0435(5) Uani 1 1 d . . . . .
H42A H 0.468591 -0.160190 0.711303 0.052 Uiso 1 1 calc R U . . .
H42B H 0.445654 -0.081923 0.737568 0.052 Uiso 1 1 calc R U . . .
C43 C 0.4148(3) -0.21050(17) 0.75652(6) 0.0432(5) Uani 1 1 d . . . . .
H43 H 0.330935 -0.196215 0.773235 0.052 Uiso 1 1 calc R U . . .
C44 C 0.5866(3) -0.2060(2) 0.77284(7) 0.0619(7) Uani 1 1 d . . . . .
H44A H 0.607280 -0.143969 0.780918 0.074 Uiso 1 1 calc R U . . .
H44B H 0.592622 -0.248986 0.791086 0.074 Uiso 1 1 calc R U . . .
H44C H 0.670490 -0.221995 0.757022 0.074 Uiso 1 1 calc R U . . .
C45 C 0.3821(4) -0.30623(18) 0.74397(7) 0.0570(7) Uani 1 1 d . . . . .
H45A H 0.271493 -0.308826 0.733494 0.068 Uiso 1 1 calc R U . . .
H45B H 0.465685 -0.322377 0.728113 0.068 Uiso 1 1 calc R U . . .
H45C H 0.387817 -0.349368 0.762177 0.068 Uiso 1 1 calc R U . . .
C46 C 0.0904(3) -0.20755(16) 0.68644(5) 0.0416(5) Uani 1 1 d . . . . .
H46A H 0.180659 -0.243898 0.677016 0.050 Uiso 1 1 calc R U . . .
H46B H 0.033193 -0.247616 0.701943 0.050 Uiso 1 1 calc R U . . .
C47 C -0.0343(3) -0.18389(17) 0.65870(6) 0.0478(6) Uani 1 1 d . . . . .
H47 H 0.025896 -0.145368 0.642800 0.057 Uiso 1 1 calc R U . . .
C48 C -0.0911(4) -0.2699(2) 0.64060(8) 0.0791(10) Uani 1 1 d . . . . .
H48A H 0.006127 -0.304402 0.633816 0.095 Uiso 1 1 calc R U . . .
H48B H -0.157188 -0.307740 0.655010 0.095 Uiso 1 1 calc R U . . .
H48C H -0.158576 -0.252771 0.621365 0.095 Uiso 1 1 calc R U . . .
C49 C -0.1798(4) -0.1297(2) 0.66939(8) 0.0761(9) Uani 1 1 d . . . . .
H49A H -0.140737 -0.074918 0.680929 0.091 Uiso 1 1 calc R U . . .
H49B H -0.247824 -0.111803 0.650309 0.091 Uiso 1 1 calc R U . . .
H49C H -0.246436 -0.166772 0.683954 0.091 Uiso 1 1 calc R U . . .
C50 C 0.0439(3) -0.07244(16) 0.74250(5) 0.0401(5) Uani 1 1 d . . . . .
H50A H -0.046980 -0.038201 0.731360 0.048 Uiso 1 1 calc R U . . .
H50B H -0.006312 -0.127614 0.752006 0.048 Uiso 1 1 calc R U . . .
C51 C 0.1086(3) -0.01354(16) 0.77069(5) 0.0440(5) Uani 1 1 d . . . . .
H51 H 0.202644 -0.046710 0.781796 0.053 Uiso 1 1 calc R U . . .
C52 C 0.1722(4) 0.07794(19) 0.75954(7) 0.0616(7) Uani 1 1 d . . . . .
H52A H 0.258783 0.068640 0.743617 0.074 Uiso 1 1 calc R U . . .
H52B H 0.080699 0.112859 0.749491 0.074 Uiso 1 1 calc R U . . .
H52C H 0.218389 0.111628 0.778294 0.074 Uiso 1 1 calc R U . . .
C53 C -0.0258(4) 0.00151(19) 0.79543(6) 0.0603(7) Uani 1 1 d . . . . .
H53A H -0.067491 -0.057633 0.802745 0.072 Uiso 1 1 calc R U . . .
H53B H 0.020609 0.035300 0.814137 0.072 Uiso 1 1 calc R U . . .
H53C H -0.117081 0.036530 0.785335 0.072 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 C38A 1.868(3) . ?
Si1 C34 1.885(2) . ?
Si1 C30 1.890(2) . ?
Si1 C2 1.9009(19) . ?
Si1 C38B 1.938(8) . ?
Si2 C7 1.839(2) . ?
Si2 C50 1.876(2) . ?
Si2 C42 1.878(2) . ?
Si2 C46 1.880(2) . ?
C1 C3 1.402(3) 3_666 ?
C1 C2 1.409(3) . ?
C1 C4 1.435(3) . ?
C2 C3 1.392(2) . ?
C4 C5 1.203(3) . ?
C5 C8 1.431(3) . ?
C6 C7 1.212(3) . ?
C6 C19 1.432(3) . ?
C8 C9 1.414(3) . ?
C8 C29 1.414(3) . ?
C9 C10 1.400(3) . ?
C9 C18 1.449(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.426(3) . ?
C11 C16 1.445(3) . ?
C12 C13 1.356(3) . ?
C13 C14 1.426(3) . ?
C14 C15 1.354(3) . ?
C15 C16 1.430(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.408(3) . ?
C18 C19 1.420(3) . ?
C19 C20 1.421(3) . ?
C20 C21 1.405(3) . ?
C20 C29 1.450(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.430(3) . ?
C22 C27 1.443(3) . ?
C23 C24 1.355(3) . ?
C24 C25 1.425(4) . ?
C25 C26 1.348(3) . ?
C26 C27 1.435(3) . ?
C27 C28 1.380(3) . ?
C28 C29 1.406(3) . ?
C30 C31B 1.511(13) . ?
C30 C31A 1.554(4) . ?
C31A C32A 1.508(6) . ?
C31A C33A 1.535(5) . ?
C31B C33B 1.494(14) . ?
C31B C32B 1.504(13) . ?
C34 C35 1.531(3) . ?
C35 C37 1.500(4) . ?
C35 C36 1.522(4) . ?
C38A C39A 1.538(4) . ?
C39A C40A 1.510(4) . ?
C39A C41A 1.511(4) . ?
C38B C39B 1.558(13) . ?
C39B C40B 1.475(13) . ?
C39B C41B 1.525(13) . ?
C42 C43 1.535(3) . ?
C43 C45 1.516(4) . ?
C43 C44 1.524(3) . ?
C46 C47 1.539(3) . ?
C47 C49 1.494(4) . ?
C47 C48 1.528(4) . ?
C50 C51 1.525(3) . ?
C51 C52 1.511(3) . ?
C51 C53 1.524(3) . ?

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
C38A Si1 C34 106.89(14) . . ?
C38A Si1 C30 111.59(13) . . ?
C34 Si1 C30 109.53(10) . . ?
C38A Si1 C2 113.93(14) . . ?
C34 Si1 C2 107.36(9) . . ?
C30 Si1 C2 107.42(9) . . ?
C34 Si1 C38B 119.7(4) . . ?
C30 Si1 C38B 112.3(4) . . ?
C2 Si1 C38B 99.3(4) . . ?
C7 Si2 C50 112.53(10) . . ?
C7 Si2 C42 103.96(10) . . ?
C50 Si2 C42 110.34(10) . . ?
C7 Si2 C46 106.00(10) . . ?
C50 Si2 C46 109.63(10) . . ?
C42 Si2 C46 114.26(11) . . ?
C3 C1 C2 121.24(16) 3_666 . ?
C3 C1 C4 116.91(17) 3_666 . ?
C2 C1 C4 121.84(17) . . ?
C3 C2 C1 115.73(16) . . ?
C3 C2 Si1 121.59(14) . . ?
C1 C2 Si1 122.68(13) . . ?
C2 C3 C1 123.03(17) . 3_666 ?
C5 C4 C1 175.5(2) . . ?
C4 C5 C8 177.8(2) . . ?
C7 C6 C19 177.9(2) . . ?
C6 C7 Si2 175.7(2) . . ?
C9 C8 C29 121.64(18) . . ?
C9 C8 C5 118.81(19) . . ?
C29 C8 C5 119.55(19) . . ?
C10 C9 C8 121.94(18) . . ?
C10 C9 C18 118.77(19) . . ?
C8 C9 C18 119.28(19) . . ?
C11 C10 C9 122.61(19) . . ?
C10 C11 C12 122.3(2) . . ?
C10 C11 C16 118.9(2) . . ?
C12 C11 C16 118.8(2) . . ?
C13 C12 C11 121.3(2) . . ?
C12 C13 C14 120.0(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C16 121.3(2) . . ?
C17 C16 C15 123.1(2) . . ?
C17 C16 C11 119.14(19) . . ?
C15 C16 C11 117.8(2) . . ?
C16 C17 C18 122.35(19) . . ?
C17 C18 C19 122.51(18) . . ?
C17 C18 C9 118.20(19) . . ?
C19 C18 C9 119.28(18) . . ?
C18 C19 C20 121.25(17) . . ?
C18 C19 C6 119.66(19) . . ?
C20 C19 C6 119.07(19) . . ?
C21 C20 C19 122.62(18) . . ?
C21 C20 C29 118.16(19) . . ?
C19 C20 C29 119.20(19) . . ?
C22 C21 C20 122.38(19) . . ?
C21 C22 C23 122.5(2) . . ?
C21 C22 C27 119.4(2) . . ?
C23 C22 C27 118.1(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C25 120.7(2) . . ?
C26 C25 C24 120.3(2) . . ?
C25 C26 C27 121.3(2) . . ?
C28 C27 C26 122.6(2) . . ?
C28 C27 C22 119.0(2) . . ?
C26 C27 C22 118.4(2) . . ?
C27 C28 C29 122.25(19) . . ?
C28 C29 C8 121.89(18) . . ?
C28 C29 C20 118.78(19) . . ?
C8 C29 C20 119.31(19) . . ?
C31B C30 Si1 117.7(6) . . ?
C31A C30 Si1 118.6(2) . . ?
C32A C31A C33A 108.8(3) . . ?
C32A C31A C30 110.9(4) . . ?
C33A C31A C30 110.5(3) . . ?
C33B C31B C32B 108.8(14) . . ?
C33B C31B C30 112.0(13) . . ?
C32B C31B C30 106.3(10) . . ?
C35 C34 Si1 117.60(16) . . ?
C37 C35 C36 110.2(2) . . ?
C37 C35 C34 112.5(2) . . ?
C36 C35 C34 111.3(2) . . ?
C39A C38A Si1 119.5(2) . . ?
C40A C39A C41A 110.3(3) . . ?
C40A C39A C38A 111.0(3) . . ?
C41A C39A C38A 112.6(3) . . ?
C39B C38B Si1 122.3(8) . . ?
C40B C39B C41B 101.1(13) . . ?
C40B C39B C38B 118.6(11) . . ?
C41B C39B C38B 112.6(11) . . ?
C43 C42 Si2 120.73(16) . . ?
C45 C43 C44 109.8(2) . . ?
C45 C43 C42 111.4(2) . . ?
C44 C43 C42 110.9(2) . . ?
C47 C46 Si2 118.48(16) . . ?
C49 C47 C48 110.8(2) . . ?
C49 C47 C46 113.9(2) . . ?
C48 C47 C46 110.8(2) . . ?
C51 C50 Si2 120.07(16) . . ?
C52 C51 C53 109.1(2) . . ?
C52 C51 C50 112.55(19) . . ?
C53 C51 C50 110.8(2) . . ?

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
C3 C1 C2 C3 -0.2(3) 3_666 . . . ?
C4 C1 C2 C3 178.94(17) . . . . ?
C3 C1 C2 Si1 179.49(13) 3_666 . . . ?
C4 C1 C2 Si1 -1.4(2) . . . . ?
C38A Si1 C2 C3 7.0(2) . . . . ?
C34 Si1 C2 C3 125.13(16) . . . . ?
C30 Si1 C2 C3 -117.15(16) . . . . ?
C38B Si1 C2 C3 -0.2(5) . . . . ?
C38A Si1 C2 C1 -172.65(17) . . . . ?
C34 Si1 C2 C1 -54.50(17) . . . . ?
C30 Si1 C2 C1 63.22(17) . . . . ?
C38B Si1 C2 C1 -179.8(5) . . . . ?
C1 C2 C3 C1 0.2(3) . . . 3_666 ?
Si1 C2 C3 C1 -179.50(14) . . . 3_666 ?
C29 C8 C9 C10 177.8(2) . . . . ?
C5 C8 C9 C10 -1.5(3) . . . . ?
C29 C8 C9 C18 -1.1(3) . . . . ?
C5 C8 C9 C18 179.60(19) . . . . ?
C8 C9 C10 C11 -178.9(2) . . . . ?
C18 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 179.1(2) . . . . ?
C9 C10 C11 C16 0.6(3) . . . . ?
C10 C11 C12 C13 -177.9(2) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 179.2(2) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C10 C11 C16 C17 -0.8(3) . . . . ?
C12 C11 C16 C17 -179.4(2) . . . . ?
C10 C11 C16 C15 178.2(2) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C15 C16 C17 C18 -178.6(2) . . . . ?
C11 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 179.4(2) . . . . ?
C16 C17 C18 C9 0.3(3) . . . . ?
C10 C9 C18 C17 -0.5(3) . . . . ?
C8 C9 C18 C17 178.46(19) . . . . ?
C10 C9 C18 C19 -179.56(19) . . . . ?
C8 C9 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C20 -177.09(19) . . . . ?
C9 C18 C19 C20 1.9(3) . . . . ?
C17 C18 C19 C6 4.6(3) . . . . ?
C9 C18 C19 C6 -176.38(18) . . . . ?
C18 C19 C20 C21 180.0(2) . . . . ?
C6 C19 C20 C21 -1.7(3) . . . . ?
C18 C19 C20 C29 -1.6(3) . . . . ?
C6 C19 C20 C29 176.78(19) . . . . ?
C19 C20 C21 C22 178.2(2) . . . . ?
C29 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 -178.7(2) . . . . ?
C20 C21 C22 C27 -0.2(3) . . . . ?
C21 C22 C23 C24 178.6(2) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 -179.5(3) . . . . ?
C25 C26 C27 C22 -0.5(4) . . . . ?
C21 C22 C27 C28 0.9(3) . . . . ?
C23 C22 C27 C28 179.5(2) . . . . ?
C21 C22 C27 C26 -178.2(2) . . . . ?
C23 C22 C27 C26 0.5(3) . . . . ?
C26 C27 C28 C29 177.9(2) . . . . ?
C22 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C8 -177.6(2) . . . . ?
C27 C28 C29 C20 0.6(3) . . . . ?
C9 C8 C29 C28 179.7(2) . . . . ?
C5 C8 C29 C28 -1.0(3) . . . . ?
C9 C8 C29 C20 1.5(3) . . . . ?
C5 C8 C29 C20 -179.22(19) . . . . ?
C21 C20 C29 C28 0.1(3) . . . . ?
C19 C20 C29 C28 -178.42(19) . . . . ?
C21 C20 C29 C8 178.4(2) . . . . ?
C19 C20 C29 C8 -0.2(3) . . . . ?
C34 Si1 C30 C31B -52.1(6) . . . . ?
C2 Si1 C30 C31B -168.4(6) . . . . ?
C38B Si1 C30 C31B 83.4(7) . . . . ?
C38A Si1 C30 C31A 84.1(3) . . . . ?
C34 Si1 C30 C31A -34.0(3) . . . . ?
C2 Si1 C30 C31A -150.3(3) . . . . ?
Si1 C30 C31A C32A -64.8(4) . . . . ?
Si1 C30 C31A C33A 174.4(3) . . . . ?
Si1 C30 C31B C33B -159.6(12) . . . . ?
Si1 C30 C31B C32B 81.6(11) . . . . ?
C38A Si1 C34 C35 77.8(2) . . . . ?
C30 Si1 C34 C35 -161.14(18) . . . . ?
C2 Si1 C34 C35 -44.8(2) . . . . ?
C38B Si1 C34 C35 67.1(5) . . . . ?
Si1 C34 C35 C37 -68.4(3) . . . . ?
Si1 C34 C35 C36 167.35(19) . . . . ?
C34 Si1 C38A C39A 147.4(3) . . . . ?
C30 Si1 C38A C39A 27.7(3) . . . . ?
C2 Si1 C38A C39A -94.2(3) . . . . ?
Si1 C38A C39A C40A -157.9(3) . . . . ?
Si1 C38A C39A C41A 77.9(4) . . . . ?
C34 Si1 C38B C39B 58.2(12) . . . . ?
C30 Si1 C38B C39B -72.4(11) . . . . ?
C2 Si1 C38B C39B 174.4(10) . . . . ?
Si1 C38B C39B C40B -153.6(12) . . . . ?
Si1 C38B C39B C41B 88.8(14) . . . . ?
C7 Si2 C42 C43 177.73(19) . . . . ?
C50 Si2 C42 C43 56.8(2) . . . . ?
C46 Si2 C42 C43 -67.2(2) . . . . ?
Si2 C42 C43 C45 70.4(3) . . . . ?
Si2 C42 C43 C44 -167.09(19) . . . . ?
C7 Si2 C46 C47 -39.7(2) . . . . ?
C50 Si2 C46 C47 82.03(19) . . . . ?
C42 Si2 C46 C47 -153.53(17) . . . . ?
Si2 C46 C47 C49 -58.3(3) . . . . ?
Si2 C46 C47 C48 175.9(2) . . . . ?
C7 Si2 C50 C51 -78.30(19) . . . . ?
C42 Si2 C50 C51 37.3(2) . . . . ?
C46 Si2 C50 C51 164.01(17) . . . . ?
Si2 C50 C51 C52 63.5(3) . . . . ?
Si2 C50 C51 C53 -174.05(17) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.045



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 layer with MeOH'
