# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CzSi
_database_code_depnum_ccdc_archive 'CCDC 1482277'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CzSi
_chemical_name_common            9-(triphenylsilyl)-9H-carbazole
_chemical_melting_point          479
_chemical_formula_moiety         'C30 H23 N Si'
_chemical_formula_sum            'C30 H23 N Si'
_chemical_formula_weight         425.58

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                   9.6528(10)
_cell_length_b                   16.9821(17)
_cell_length_c                   13.8598(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.648(4)
_cell_angle_gamma                90
_cell_volume                     2271.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4410
_cell_measurement_theta_min      0.983
_cell_measurement_theta_max      0.986

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.121
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12927
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5046
_reflns_number_gt                3816
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'flash column chromatography on silica gel'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.3293P] 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         5046
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.11575(4) 0.23392(2) 0.51516(3) 0.03739(14) Uani 1 1 d . . . . .
C1 C 0.04064(16) 0.16272(9) 0.42493(11) 0.0396(3) Uani 1 1 d . . . . .
N2 N 0.23838(14) 0.18315(8) 0.58885(9) 0.0447(3) Uani 1 1 d . . . . .
C3 C 0.21222(17) 0.31622(9) 0.45888(11) 0.0425(4) Uani 1 1 d . . . . .
C4 C -0.02970(17) 0.27592(9) 0.58505(11) 0.0414(4) Uani 1 1 d . . . . .
C5 C -0.15885(19) 0.23974(11) 0.58268(13) 0.0534(4) Uani 1 1 d . . . . .
H5 H -0.1701 0.1926 0.5491 0.064 Uiso 1 1 calc R U . . .
C6 C 0.36269(16) 0.15233(10) 0.55178(12) 0.0447(4) Uani 1 1 d . . . . .
C7 C 0.3791(2) 0.08572(11) 0.80257(14) 0.0618(5) Uani 1 1 d . . . . .
H7 H 0.4571 0.0555 0.8178 0.074 Uiso 1 1 calc R U . . .
C8 C -0.06165(18) 0.18783(11) 0.35854(12) 0.0490(4) Uani 1 1 d . . . . .
H8 H -0.0865 0.2407 0.3567 0.059 Uiso 1 1 calc R U . . .
C9 C 0.35637(18) 0.11432(10) 0.70931(12) 0.0490(4) Uani 1 1 d . . . . .
C10 C 0.43601(18) 0.10947(10) 0.62289(13) 0.0476(4) Uani 1 1 d . . . . .
C11 C -0.1267(2) 0.13541(13) 0.29543(13) 0.0605(5) Uani 1 1 d . . . . .
H11 H -0.1945 0.1534 0.2518 0.073 Uiso 1 1 calc R U . . .
C12 C 0.23743(17) 0.15910(10) 0.68687(11) 0.0452(4) Uani 1 1 d . . . . .
C13 C 0.1407(2) 0.17597(12) 0.75673(12) 0.0564(5) Uani 1 1 d . . . . .
H13 H 0.0614 0.2053 0.7421 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0746(2) 0.08300(10) 0.42495(13) 0.0505(4) Uani 1 1 d . . . . .
H14 H 0.1424 0.0643 0.4682 0.061 Uiso 1 1 calc R U . . .
C15 C 0.53978(19) 0.12451(12) 0.44045(16) 0.0612(5) Uani 1 1 d . . . . .
H15 H 0.5763 0.1299 0.3794 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6126(2) 0.08156(12) 0.50980(16) 0.0616(5) Uani 1 1 d . . . . .
H16 H 0.6965 0.0583 0.4949 0.074 Uiso 1 1 calc R U . . .
C17 C 0.2098(2) 0.33180(13) 0.36093(13) 0.0598(5) Uani 1 1 d . . . . .
H17 H 0.1590 0.2989 0.3195 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0918(2) 0.05741(14) 0.29702(14) 0.0670(6) Uani 1 1 d . . . . .
H18 H -0.1359 0.0224 0.2547 0.080 Uiso 1 1 calc R U . . .
C19 C 0.41405(19) 0.15967(12) 0.45935(13) 0.0550(4) Uani 1 1 d . . . . .
H19 H 0.3652 0.1874 0.4116 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5618(2) 0.07318(10) 0.60011(16) 0.0592(5) Uani 1 1 d . . . . .
H20 H 0.6102 0.0436 0.6464 0.071 Uiso 1 1 calc R U . . .
C21 C -0.0194(2) 0.34686(12) 0.63531(15) 0.0606(5) Uani 1 1 d . . . . .
H21 H 0.0643 0.3739 0.6368 0.073 Uiso 1 1 calc R U . . .
C22 C 0.0086(2) 0.03103(11) 0.36130(15) 0.0638(5) Uani 1 1 d . . . . .
H22 H 0.0327 -0.0220 0.3622 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1678(2) 0.14707(14) 0.84927(13) 0.0672(6) Uani 1 1 d . . . . .
H23 H 0.1055 0.1578 0.8975 0.081 Uiso 1 1 calc R U . . .
C24 C -0.2713(2) 0.27159(13) 0.62871(15) 0.0638(5) Uani 1 1 d . . . . .
H24 H -0.3566 0.2460 0.6255 0.077 Uiso 1 1 calc R U . . .
C25 C -0.2570(2) 0.34084(13) 0.67899(15) 0.0659(5) Uani 1 1 d . . . . .
H25 H -0.3321 0.3625 0.7101 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2903(3) 0.36664(15) 0.51690(16) 0.0871(8) Uani 1 1 d . . . . .
H26 H 0.2990 0.3565 0.5827 0.105 Uiso 1 1 calc R U . . .
C27 C 0.2849(3) 0.10275(13) 0.87161(15) 0.0716(6) Uani 1 1 d . . . . .
H27 H 0.2997 0.0843 0.9342 0.086 Uiso 1 1 calc R U . . .
C28 C -0.1306(2) 0.37783(13) 0.68283(16) 0.0714(6) Uani 1 1 d . . . . .
H28 H -0.1198 0.4243 0.7178 0.086 Uiso 1 1 calc R U . . .
C29 C 0.3506(3) 0.44513(15) 0.3820(3) 0.0933(9) Uani 1 1 d . . . . .
H29 H 0.3951 0.4886 0.3563 0.112 Uiso 1 1 calc R U . . .
C30 C 0.3559(3) 0.43212(17) 0.4792(2) 0.1104(11) Uani 1 1 d . . . . .
H30 H 0.4034 0.4670 0.5201 0.132 Uiso 1 1 calc R U . . .
C31 C 0.2799(2) 0.39426(17) 0.32294(19) 0.0836(8) Uani 1 1 d . . . . .
H31 H 0.2790 0.4019 0.2565 0.100 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 N2 1.7658(14) . ?
Si1 C3 1.8629(17) . ?
Si1 C4 1.8699(16) . ?
Si1 C1 1.8708(15) . ?
C1 C14 1.393(2) . ?
C1 C8 1.397(2) . ?
N2 C6 1.419(2) . ?
N2 C12 1.419(2) . ?
C3 C17 1.383(2) . ?
C3 C26 1.383(3) . ?
C4 C5 1.389(2) . ?
C4 C21 1.394(2) . ?
C5 C24 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C19 1.393(2) . ?
C6 C10 1.401(2) . ?
C7 C27 1.370(3) . ?
C7 C9 1.392(2) . ?
C7 H7 0.9300 . ?
C8 C11 1.386(2) . ?
C8 H8 0.9300 . ?
C9 C12 1.405(2) . ?
C9 C10 1.444(3) . ?
C10 C20 1.406(3) . ?
C11 C18 1.367(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(3) . ?
C13 C23 1.391(3) . ?
C13 H13 0.9300 . ?
C14 C22 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(3) . ?
C15 C19 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C20 1.365(3) . ?
C16 H16 0.9300 . ?
C17 C31 1.371(3) . ?
C17 H17 0.9300 . ?
C18 C22 1.373(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C28 1.379(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C27 1.386(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(3) . ?
C24 H24 0.9300 . ?
C25 C28 1.372(3) . ?
C25 H25 0.9300 . ?
C26 C30 1.389(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C31 1.361(4) . ?
C29 C30 1.364(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 C3 105.88(7) . . ?
N2 Si1 C4 112.80(7) . . ?
C3 Si1 C4 108.82(7) . . ?
N2 Si1 C1 108.15(7) . . ?
C3 Si1 C1 113.19(7) . . ?
C4 Si1 C1 108.09(7) . . ?
C14 C1 C8 117.31(15) . . ?
C14 C1 Si1 122.78(13) . . ?
C8 C1 Si1 119.74(12) . . ?
C6 N2 C12 105.62(13) . . ?
C6 N2 Si1 122.04(11) . . ?
C12 N2 Si1 132.20(12) . . ?
C17 C3 C26 116.50(17) . . ?
C17 C3 Si1 124.06(13) . . ?
C26 C3 Si1 119.44(13) . . ?
C5 C4 C21 116.43(16) . . ?
C5 C4 Si1 120.37(12) . . ?
C21 C4 Si1 123.02(13) . . ?
C24 C5 C4 122.08(17) . . ?
C24 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C19 C6 C10 120.52(16) . . ?
C19 C6 N2 128.85(15) . . ?
C10 C6 N2 110.64(15) . . ?
C27 C7 C9 119.0(2) . . ?
C27 C7 H7 120.5 . . ?
C9 C7 H7 120.5 . . ?
C11 C8 C1 121.25(17) . . ?
C11 C8 H8 119.4 . . ?
C1 C8 H8 119.4 . . ?
C7 C9 C12 120.05(18) . . ?
C7 C9 C10 132.58(18) . . ?
C12 C9 C10 107.36(14) . . ?
C6 C10 C20 119.47(17) . . ?
C6 C10 C9 106.49(15) . . ?
C20 C10 C9 134.04(17) . . ?
C18 C11 C8 120.33(19) . . ?
C18 C11 H11 119.8 . . ?
C8 C11 H11 119.8 . . ?
C13 C12 C9 121.14(16) . . ?
C13 C12 N2 128.95(16) . . ?
C9 C12 N2 109.89(15) . . ?
C23 C13 C12 117.1(2) . . ?
C23 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C22 C14 C1 120.90(18) . . ?
C22 C14 H14 119.5 . . ?
C1 C14 H14 119.5 . . ?
C16 C15 C19 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C19 C15 H15 119.1 . . ?
C20 C16 C15 120.27(18) . . ?
C20 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C31 C17 C3 122.0(2) . . ?
C31 C17 H17 119.0 . . ?
C3 C17 H17 119.0 . . ?
C11 C18 C22 119.74(17) . . ?
C11 C18 H18 120.1 . . ?
C22 C18 H18 120.1 . . ?
C15 C19 C6 118.21(17) . . ?
C15 C19 H19 120.9 . . ?
C6 C19 H19 120.9 . . ?
C16 C20 C10 119.71(17) . . ?
C16 C20 H20 120.1 . . ?
C10 C20 H20 120.1 . . ?
C28 C21 C4 121.54(18) . . ?
C28 C21 H21 119.2 . . ?
C4 C21 H21 119.2 . . ?
C18 C22 C14 120.47(18) . . ?
C18 C22 H22 119.8 . . ?
C14 C22 H22 119.8 . . ?
C27 C23 C13 121.9(2) . . ?
C27 C23 H23 119.1 . . ?
C13 C23 H23 119.1 . . ?
C25 C24 C5 119.99(19) . . ?
C25 C24 H24 120.0 . . ?
C5 C24 H24 120.0 . . ?
C24 C25 C28 119.25(18) . . ?
C24 C25 H25 120.4 . . ?
C28 C25 H25 120.4 . . ?
C3 C26 C30 121.6(2) . . ?
C3 C26 H26 119.2 . . ?
C30 C26 H26 119.2 . . ?
C7 C27 C23 120.83(18) . . ?
C7 C27 H27 119.6 . . ?
C23 C27 H27 119.6 . . ?
C25 C28 C21 120.67(19) . . ?
C25 C28 H28 119.7 . . ?
C21 C28 H28 119.7 . . ?
C31 C29 C30 119.7(2) . . ?
C31 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C26 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C26 C30 H30 120.1 . . ?
C29 C31 C17 120.3(2) . . ?
C29 C31 H31 119.8 . . ?
C17 C31 H31 119.8 . . ?

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
N2 Si1 C1 C14 3.80(16) . . . . ?
C3 Si1 C1 C14 120.78(14) . . . . ?
C4 Si1 C1 C14 -118.62(14) . . . . ?
N2 Si1 C1 C8 178.85(13) . . . . ?
C3 Si1 C1 C8 -64.17(15) . . . . ?
C4 Si1 C1 C8 56.44(15) . . . . ?
C3 Si1 N2 C6 -55.81(14) . . . . ?
C4 Si1 N2 C6 -174.72(12) . . . . ?
C1 Si1 N2 C6 65.80(14) . . . . ?
C3 Si1 N2 C12 129.17(15) . . . . ?
C4 Si1 N2 C12 10.27(17) . . . . ?
C1 Si1 N2 C12 -109.22(15) . . . . ?
N2 Si1 C3 C17 128.91(16) . . . . ?
C4 Si1 C3 C17 -109.59(16) . . . . ?
C1 Si1 C3 C17 10.60(18) . . . . ?
N2 Si1 C3 C26 -52.20(19) . . . . ?
C4 Si1 C3 C26 69.31(19) . . . . ?
C1 Si1 C3 C26 -170.50(17) . . . . ?
N2 Si1 C4 C5 -103.66(15) . . . . ?
C3 Si1 C4 C5 139.16(14) . . . . ?
C1 Si1 C4 C5 15.86(16) . . . . ?
N2 Si1 C4 C21 81.44(16) . . . . ?
C3 Si1 C4 C21 -35.74(17) . . . . ?
C1 Si1 C4 C21 -159.04(15) . . . . ?
C21 C4 C5 C24 -0.8(3) . . . . ?
Si1 C4 C5 C24 -176.04(15) . . . . ?
C12 N2 C6 C19 -179.31(17) . . . . ?
Si1 N2 C6 C19 4.5(2) . . . . ?
C12 N2 C6 C10 0.98(18) . . . . ?
Si1 N2 C6 C10 -175.19(11) . . . . ?
C14 C1 C8 C11 0.1(3) . . . . ?
Si1 C1 C8 C11 -175.21(14) . . . . ?
C27 C7 C9 C12 -0.7(3) . . . . ?
C27 C7 C9 C10 177.49(18) . . . . ?
C19 C6 C10 C20 -0.5(2) . . . . ?
N2 C6 C10 C20 179.21(14) . . . . ?
C19 C6 C10 C9 179.25(16) . . . . ?
N2 C6 C10 C9 -1.01(18) . . . . ?
C7 C9 C10 C6 -177.76(18) . . . . ?
C12 C9 C10 C6 0.64(17) . . . . ?
C7 C9 C10 C20 2.0(3) . . . . ?
C12 C9 C10 C20 -179.63(18) . . . . ?
C1 C8 C11 C18 0.0(3) . . . . ?
C7 C9 C12 C13 0.2(2) . . . . ?
C10 C9 C12 C13 -178.46(15) . . . . ?
C7 C9 C12 N2 178.59(15) . . . . ?
C10 C9 C12 N2 -0.04(17) . . . . ?
C6 N2 C12 C13 177.70(17) . . . . ?
Si1 N2 C12 C13 -6.7(3) . . . . ?
C6 N2 C12 C9 -0.56(17) . . . . ?
Si1 N2 C12 C9 175.05(12) . . . . ?
C9 C12 C13 C23 0.5(3) . . . . ?
N2 C12 C13 C23 -177.60(16) . . . . ?
C8 C1 C14 C22 -0.1(3) . . . . ?
Si1 C1 C14 C22 175.07(14) . . . . ?
C19 C15 C16 C20 -0.5(3) . . . . ?
C26 C3 C17 C31 -0.5(3) . . . . ?
Si1 C3 C17 C31 178.40(17) . . . . ?
C8 C11 C18 C22 -0.2(3) . . . . ?
C16 C15 C19 C6 1.4(3) . . . . ?
C10 C6 C19 C15 -0.9(3) . . . . ?
N2 C6 C19 C15 179.43(17) . . . . ?
C15 C16 C20 C10 -1.0(3) . . . . ?
C6 C10 C20 C16 1.5(3) . . . . ?
C9 C10 C20 C16 -178.23(18) . . . . ?
C5 C4 C21 C28 2.2(3) . . . . ?
Si1 C4 C21 C28 177.25(17) . . . . ?
C11 C18 C22 C14 0.2(3) . . . . ?
C1 C14 C22 C18 -0.1(3) . . . . ?
C12 C13 C23 C27 -0.6(3) . . . . ?
C4 C5 C24 C25 -0.3(3) . . . . ?
C5 C24 C25 C28 0.1(3) . . . . ?
C17 C3 C26 C30 3.7(4) . . . . ?
Si1 C3 C26 C30 -175.3(2) . . . . ?
C9 C7 C27 C23 0.6(3) . . . . ?
C13 C23 C27 C7 0.1(3) . . . . ?
C24 C25 C28 C21 1.2(4) . . . . ?
C4 C21 C28 C25 -2.4(3) . . . . ?
C31 C29 C30 C26 0.6(4) . . . . ?
C3 C26 C30 C29 -3.8(5) . . . . ?
C30 C29 C31 C17 2.5(4) . . . . ?
C3 C17 C31 C29 -2.5(4) . . . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.047



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method dichloromethane
_chemical_compound_source        chemical
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DCzSi
_database_code_depnum_ccdc_archive 'CCDC 1482278'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        DCzSi
_chemical_name_common            di(9H-carbazol-9-yl)diphenylsilane
_chemical_melting_point          486
_chemical_formula_moiety         'C36 H26 N2 Si'
_chemical_formula_sum            'C36 H26 N2 Si'
_chemical_formula_weight         514.68

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'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.382(4)
_cell_length_b                   9.215(2)
_cell_length_c                   21.897(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.629(14)
_cell_angle_gamma                90.00
_cell_volume                     2697.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4734
_cell_measurement_theta_min      0.983
_cell_measurement_theta_max      0.985

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12897
_diffrn_reflns_av_R_equivalents  0.1655
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4734
_reflns_number_gt                3963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'flash column chromatography on silica gel'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0622P)²+0.4773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0092(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4734
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.27277(15) 1.1947(2) 0.15007(9) 0.0440(5) Uani 1 1 d . . .
H1 H 0.2370 1.1819 0.1774 0.053 Uiso 1 1 calc R . .
C2 C 0.31331(16) 1.3287(2) 0.14462(10) 0.0512(5) Uani 1 1 d . . .
H2 H 0.3039 1.4070 0.1685 0.061 Uiso 1 1 calc R . .
C3 C 0.36743(18) 1.3486(2) 0.10448(10) 0.0566(6) Uani 1 1 d . . .
H3 H 0.3959 1.4386 0.1032 0.068 Uiso 1 1 calc R . .
C4 C 0.37961(16) 1.2370(2) 0.06653(10) 0.0522(5) Uani 1 1 d . . .
H4 H 0.4145 1.2516 0.0388 0.063 Uiso 1 1 calc R . .
C5 C 0.37468(15) 0.9198(3) -0.01004(9) 0.0535(5) Uani 1 1 d . . .
H5 H 0.4068 0.9856 -0.0279 0.064 Uiso 1 1 calc R . .
C6 C 0.36181(17) 0.7766(3) -0.03102(10) 0.0597(6) Uani 1 1 d . . .
H6 H 0.3846 0.7465 -0.0636 0.072 Uiso 1 1 calc R . .
C7 C 0.31519(18) 0.6778(3) -0.00373(10) 0.0573(6) Uani 1 1 d . . .
H7 H 0.3085 0.5818 -0.0178 0.069 Uiso 1 1 calc R . .
C8 C 0.27864(16) 0.7185(2) 0.04372(9) 0.0492(5) Uani 1 1 d . . .
H8 H 0.2475 0.6515 0.0616 0.059 Uiso 1 1 calc R . .
C9 C 0.28759(13) 1.07981(19) 0.11298(8) 0.0373(4) Uani 1 1 d . . .
C10 C 0.33875(13) 1.1007(2) 0.07021(8) 0.0408(4) Uani 1 1 d . . .
C11 C 0.33883(13) 0.9637(2) 0.03816(8) 0.0421(4) Uani 1 1 d . . .
C12 C 0.28963(14) 0.8636(2) 0.06422(8) 0.0409(4) Uani 1 1 d . . .
C13 C 0.32706(18) 0.9824(2) 0.30634(10) 0.0566(6) Uani 1 1 d . . .
H13 H 0.3613 0.9102 0.2935 0.068 Uiso 1 1 calc R . .
C14 C 0.3723(2) 1.0589(3) 0.36423(11) 0.0728(7) Uani 1 1 d . . .
H14 H 0.4380 1.0370 0.3907 0.087 Uiso 1 1 calc R . .
C15 C 0.3223(3) 1.1677(3) 0.38394(12) 0.0822(9) Uani 1 1 d . . .
H15 H 0.3546 1.2165 0.4233 0.099 Uiso 1 1 calc R . .
C16 C 0.2261(3) 1.2031(3) 0.34604(12) 0.0741(8) Uani 1 1 d . . .
H16 H 0.1926 1.2756 0.3593 0.089 Uiso 1 1 calc R . .
C17 C 0.0028(2) 1.2422(3) 0.22756(14) 0.0739(7) Uani 1 1 d . . .
H17 H 0.0079 1.3124 0.2591 0.089 Uiso 1 1 calc R . .
C18 C -0.0822(2) 1.2320(3) 0.17216(14) 0.0758(8) Uani 1 1 d . . .
H18 H -0.1348 1.2964 0.1659 0.091 Uiso 1 1 calc R . .
C19 C -0.09021(19) 1.1261(3) 0.12551(13) 0.0683(7) Uani 1 1 d . . .
H19 H -0.1489 1.1195 0.0887 0.082 Uiso 1 1 calc R . .
C20 C -0.01327(16) 1.0303(2) 0.13230(11) 0.0556(5) Uani 1 1 d . . .
H20 H -0.0197 0.9601 0.1005 0.067 Uiso 1 1 calc R . .
C21 C 0.22858(16) 1.0174(2) 0.26804(9) 0.0451(5) Uani 1 1 d . . .
C22 C 0.17873(19) 1.1291(2) 0.28712(10) 0.0551(5) Uani 1 1 d . . .
C23 C 0.08170(18) 1.1459(2) 0.23603(10) 0.0542(5) Uani 1 1 d . . .
C24 C 0.07441(16) 1.0409(2) 0.18788(9) 0.0461(5) Uani 1 1 d . . .
C25 C 0.29158(14) 0.7074(2) 0.21280(8) 0.0400(4) Uani 1 1 d . . .
C26 C 0.26552(17) 0.6251(2) 0.25770(9) 0.0526(5) Uani 1 1 d . . .
H26 H 0.2010 0.6315 0.2577 0.063 Uiso 1 1 calc R . .
C27 C 0.3340(2) 0.5342(3) 0.30214(10) 0.0660(7) Uani 1 1 d . . .
H27 H 0.3153 0.4806 0.3317 0.079 Uiso 1 1 calc R . .
C28 C 0.4294(2) 0.5230(3) 0.30272(11) 0.0702(8) Uani 1 1 d . . .
H28 H 0.4752 0.4611 0.3323 0.084 Uiso 1 1 calc R . .
C29 C 0.45722(16) 0.6035(3) 0.25941(11) 0.0648(7) Uani 1 1 d . . .
H29 H 0.5222 0.5969 0.2603 0.078 Uiso 1 1 calc R . .
C30 C 0.38930(15) 0.6939(2) 0.21465(10) 0.0488(5) Uani 1 1 d . . .
H30 H 0.4089 0.7468 0.1853 0.059 Uiso 1 1 calc R . .
C31 C 0.08690(14) 0.7464(2) 0.09802(9) 0.0421(4) Uani 1 1 d . . .
C32 C 0.03699(17) 0.6378(2) 0.11821(11) 0.0560(6) Uani 1 1 d . . .
H32 H 0.0637 0.6032 0.1611 0.067 Uiso 1 1 calc R . .
C33 C -0.0528(2) 0.5807(3) 0.07449(13) 0.0744(7) Uani 1 1 d . . .
H33 H -0.0862 0.5097 0.0887 0.089 Uiso 1 1 calc R . .
C34 C -0.09171(18) 0.6283(3) 0.01120(13) 0.0736(7) Uani 1 1 d . . .
H34 H -0.1519 0.5904 -0.0175 0.088 Uiso 1 1 calc R . .
C35 C -0.04252(17) 0.7320(3) -0.01031(11) 0.0651(7) Uani 1 1 d . . .
H35 H -0.0685 0.7625 -0.0538 0.078 Uiso 1 1 calc R . .
C36 C 0.04558(16) 0.7910(2) 0.03256(9) 0.0512(5) Uani 1 1 d . . .
H36 H 0.0780 0.8618 0.0175 0.061 Uiso 1 1 calc R . .
N1 N 0.25727(12) 0.93203(16) 0.11069(7) 0.0396(4) Uani 1 1 d . . .
N2 N 0.16478(12) 0.95920(17) 0.20631(7) 0.0419(4) Uani 1 1 d . . .
Si1 Si 0.19981(4) 0.83709(5) 0.15704(2) 0.03582(19) 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
C1 C2 1.389(3) . ?
C1 C9 1.398(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C10 1.401(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(3) . ?
C5 C11 1.394(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9300 . ?
C8 C12 1.401(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(3) . ?
C9 N1 1.425(2) . ?
C10 C11 1.445(3) . ?
C11 C12 1.405(3) . ?
C12 N1 1.414(2) . ?
C13 C14 1.385(3) . ?
C13 C21 1.392(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 C22 1.395(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 C23 1.398(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 C24 1.396(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(3) . ?
C21 N2 1.429(2) . ?
C22 C23 1.439(3) . ?
C23 C24 1.406(3) . ?
C24 N2 1.425(3) . ?
C25 C30 1.396(3) . ?
C25 C26 1.398(3) . ?
C25 Si1 1.8637(18) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.395(3) . ?
C31 C36 1.396(3) . ?
C31 Si1 1.8599(18) . ?
C32 C33 1.396(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 Si1 1.7599(16) . ?
N2 Si1 1.7561(16) . ?

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
C2 C1 C9 117.7(2) . . ?
C2 C1 H1 121.2 . . ?
C9 C1 H1 121.2 . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 120.79(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C10 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C10 C4 H4 120.4 . . ?
C6 C5 C11 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C11 C5 H5 120.5 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C12 118.2(2) . . ?
C7 C8 H8 120.9 . . ?
C12 C8 H8 120.9 . . ?
C1 C9 C10 120.95(17) . . ?
C1 C9 N1 129.35(18) . . ?
C10 C9 N1 109.70(16) . . ?
C4 C10 C9 119.76(18) . . ?
C4 C10 C11 132.84(19) . . ?
C9 C10 C11 107.39(16) . . ?
C5 C11 C12 119.96(19) . . ?
C5 C11 C10 133.45(19) . . ?
C12 C11 C10 106.59(17) . . ?
C8 C12 C11 120.68(18) . . ?
C8 C12 N1 128.92(18) . . ?
C11 C12 N1 110.40(16) . . ?
C14 C13 C21 117.7(2) . . ?
C14 C13 H13 121.2 . . ?
C21 C13 H13 121.2 . . ?
C13 C14 C15 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C22 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C22 C16 H16 120.5 . . ?
C18 C17 C23 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C23 C17 H17 120.4 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C24 118.7(2) . . ?
C19 C20 H20 120.7 . . ?
C24 C20 H20 120.7 . . ?
C13 C21 C22 120.57(18) . . ?
C13 C21 N2 129.72(19) . . ?
C22 C21 N2 109.66(18) . . ?
C16 C22 C21 120.3(2) . . ?
C16 C22 C23 132.0(2) . . ?
C21 C22 C23 107.62(18) . . ?
C17 C23 C24 120.3(2) . . ?
C17 C23 C22 132.7(2) . . ?
C24 C23 C22 106.97(19) . . ?
C20 C24 C23 119.69(19) . . ?
C20 C24 N2 130.27(18) . . ?
C23 C24 N2 110.05(18) . . ?
C30 C25 C26 117.34(18) . . ?
C30 C25 Si1 122.56(16) . . ?
C26 C25 Si1 120.00(16) . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 121.0(2) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 117.57(18) . . ?
C32 C31 Si1 121.44(14) . . ?
C36 C31 Si1 120.88(15) . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.2(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C12 N1 C9 105.89(15) . . ?
C12 N1 Si1 122.87(13) . . ?
C9 N1 Si1 131.09(12) . . ?
C24 N2 C21 105.68(16) . . ?
C24 N2 Si1 127.04(13) . . ?
C21 N2 Si1 126.29(14) . . ?
N2 Si1 N1 109.74(8) . . ?
N2 Si1 C31 109.89(9) . . ?
N1 Si1 C31 107.34(8) . . ?
N2 Si1 C25 107.63(8) . . ?
N1 Si1 C25 109.08(9) . . ?
C31 Si1 C25 113.15(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.067
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Dichloromethane
_chemical_compound_source        synthesis
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_BuCzSi
_database_code_depnum_ccdc_archive 'CCDC 1482279'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BuCzSi
_chemical_name_common            
3,6-di-tert-butyl-9-(triphenylsilyl)-9H-carbazole
_chemical_melting_point          530
_chemical_formula_moiety         'C38 H39 N Si'
_chemical_formula_sum            'C38 H39 N Si'
_chemical_formula_weight         537.79

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.684(3)
_cell_length_b                   11.696(3)
_cell_length_c                   12.506(3)
_cell_angle_alpha                107.411(3)
_cell_angle_beta                 96.921(3)
_cell_angle_gamma                101.986(3)
_cell_volume                     1564.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2986
_cell_measurement_theta_min      0.986
_cell_measurement_theta_max      0.988

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4905
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         20.25
_reflns_number_total             2986
_reflns_number_gt                2493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'flash column chromatography on silica gel'
# start Validation Reply Form
_vrf_THETM01_BuCzSi              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The measured crystal diffracted weakly. Although the initial measurement
was performed to a theta range up to 26 deg/2Theta, reflections at Theta values
greater than 21 deg were too weak. Therefore the data set was cut-off for angles >
21 deg/2 theta.
Nevertheless, the refined structure has a data-to-parameter ratio of 9.5
(1917 independent reflections, 1613 observed (2 sigma threshold), 201 parameters)
and therefore we believe it is well determined.
;
# end Validation Reply Form
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0930P)²+0.5699P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2986
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5523(4) 0.6866(4) 0.3847(4) 0.0844(16) Uani 1 1 d . . .
H1A H 0.5882 0.6722 0.4510 0.127 Uiso 1 1 calc R . .
H1B H 0.4857 0.7205 0.4009 0.127 Uiso 1 1 calc R . .
H1C H 0.6099 0.7440 0.3646 0.127 Uiso 1 1 calc R . .
C2 C 0.4447(4) 0.5896(5) 0.1840(4) 0.0801(14) Uani 1 1 d . . .
H2A H 0.3830 0.6288 0.2071 0.120 Uiso 1 1 calc R . .
H2B H 0.4099 0.5126 0.1229 0.120 Uiso 1 1 calc R . .
H2C H 0.5006 0.6430 0.1583 0.120 Uiso 1 1 calc R . .
C3 C 0.4196(4) 0.4738(4) 0.3202(5) 0.0818(15) Uani 1 1 d . . .
H3A H 0.4586 0.4567 0.3836 0.123 Uiso 1 1 calc R . .
H3B H 0.3885 0.3981 0.2568 0.123 Uiso 1 1 calc R . .
H3C H 0.3554 0.5096 0.3418 0.123 Uiso 1 1 calc R . .
C4 C 0.5094(3) 0.5647(3) 0.2857(3) 0.0441(10) Uani 1 1 d . . .
C5 C 0.6120(3) 0.5070(3) 0.2524(3) 0.0357(9) Uani 1 1 d . . .
C6 C 0.7257(3) 0.5479(3) 0.3208(3) 0.0407(9) Uani 1 1 d . . .
H6 H 0.7396 0.6135 0.3890 0.049 Uiso 1 1 calc R . .
C7 C 0.8185(3) 0.4964(3) 0.2928(3) 0.0407(9) Uani 1 1 d . . .
H7 H 0.8931 0.5269 0.3409 0.049 Uiso 1 1 calc R . .
C8 C 0.5932(3) 0.4077(3) 0.1530(3) 0.0380(9) Uani 1 1 d . . .
H8 H 0.5183 0.3772 0.1054 0.046 Uiso 1 1 calc R . .
C9 C 0.6022(3) 0.1652(3) -0.0635(3) 0.0394(9) Uani 1 1 d . . .
H9 H 0.5244 0.1733 -0.0704 0.047 Uiso 1 1 calc R . .
C10 C 0.6295(3) 0.0696(3) -0.1441(3) 0.0361(9) Uani 1 1 d . . .
C11 C 0.5353(3) -0.0253(3) -0.2448(3) 0.0457(10) Uani 1 1 d . . .
C12 C 0.4091(4) -0.0156(5) -0.2333(5) 0.118(2) Uani 1 1 d . . .
H12A H 0.3937 -0.0249 -0.1623 0.177 Uiso 1 1 calc R . .
H12B H 0.3529 -0.0798 -0.2955 0.177 Uiso 1 1 calc R . .
H12C H 0.4010 0.0639 -0.2349 0.177 Uiso 1 1 calc R . .
C13 C 0.5615(5) -0.0050(5) -0.3544(4) 0.0928(17) Uani 1 1 d . . .
H13A H 0.5533 0.0754 -0.3530 0.139 Uiso 1 1 calc R . .
H13B H 0.5062 -0.0675 -0.4184 0.139 Uiso 1 1 calc R . .
H13C H 0.6414 -0.0100 -0.3612 0.139 Uiso 1 1 calc R . .
C14 C 0.5408(5) -0.1562(4) -0.2531(4) 0.0927(17) Uani 1 1 d . . .
H14A H 0.6175 -0.1671 -0.2671 0.139 Uiso 1 1 calc R . .
H14B H 0.4796 -0.2147 -0.3147 0.139 Uiso 1 1 calc R . .
H14C H 0.5288 -0.1695 -0.1827 0.139 Uiso 1 1 calc R . .
C15 C 0.7476(3) 0.0626(3) -0.1301(3) 0.0437(10) Uani 1 1 d . . .
H15 H 0.7678 0.0002 -0.1845 0.052 Uiso 1 1 calc R . .
C16 C 0.8364(3) 0.1427(3) -0.0402(3) 0.0454(10) Uani 1 1 d . . .
H16 H 0.9138 0.1337 -0.0333 0.054 Uiso 1 1 calc R . .
C17 C 0.7988(3) 0.3987(3) 0.1919(3) 0.0340(9) Uani 1 1 d . . .
C18 C 0.6847(3) 0.3526(3) 0.1230(3) 0.0322(9) Uani 1 1 d . . .
C19 C 0.6892(3) 0.2489(3) 0.0273(3) 0.0347(9) Uani 1 1 d . . .
C20 C 0.8063(3) 0.2381(3) 0.0404(3) 0.0351(9) Uani 1 1 d . . .
C21 C 1.1158(4) 0.6023(4) 0.2531(3) 0.0607(12) Uani 1 1 d . . .
H21 H 1.0961 0.5846 0.1746 0.073 Uiso 1 1 calc R . .
C22 C 1.1640(4) 0.7236(4) 0.3218(4) 0.0770(14) Uani 1 1 d . . .
H22 H 1.1769 0.7864 0.2899 0.092 Uiso 1 1 calc R . .
C23 C 1.1928(4) 0.7510(4) 0.4377(4) 0.0794(14) Uani 1 1 d . . .
H23 H 1.2239 0.8330 0.4850 0.095 Uiso 1 1 calc R . .
C24 C 1.1758(4) 0.6586(4) 0.4836(4) 0.0701(13) Uani 1 1 d . . .
H24 H 1.1976 0.6775 0.5622 0.084 Uiso 1 1 calc R . .
C25 C 1.1268(3) 0.5375(4) 0.4148(3) 0.0503(10) Uani 1 1 d . . .
H25 H 1.1142 0.4758 0.4480 0.060 Uiso 1 1 calc R . .
C26 C 1.0955(3) 0.5051(3) 0.2965(3) 0.0399(9) Uani 1 1 d . . .
C27 C 1.0279(3) 0.2289(3) 0.2771(3) 0.0391(9) Uani 1 1 d . . .
C28 C 0.9288(4) 0.1316(4) 0.2596(4) 0.0648(12) Uani 1 1 d . . .
H28 H 0.8580 0.1282 0.2145 0.078 Uiso 1 1 calc R . .
C29 C 0.9321(5) 0.0400(4) 0.3069(4) 0.0842(15) Uani 1 1 d . . .
H29 H 0.8644 -0.0242 0.2934 0.101 Uiso 1 1 calc R . .
C30 C 1.0355(5) 0.0435(4) 0.3742(4) 0.0768(14) Uani 1 1 d . . .
H30 H 1.0383 -0.0194 0.4049 0.092 Uiso 1 1 calc R . .
C31 C 1.1346(4) 0.1395(4) 0.3961(3) 0.0642(12) Uani 1 1 d . . .
H31 H 1.2041 0.1435 0.4435 0.077 Uiso 1 1 calc R . .
C32 C 1.1306(3) 0.2300(3) 0.3473(3) 0.0510(10) Uani 1 1 d . . .
H32 H 1.1988 0.2941 0.3617 0.061 Uiso 1 1 calc R . .
C33 C 1.1101(3) 0.3042(3) 0.0816(3) 0.0365(9) Uani 1 1 d . . .
C34 C 1.1154(4) 0.3638(4) 0.0022(3) 0.0650(12) Uani 1 1 d . . .
H34 H 1.0721 0.4225 0.0049 0.078 Uiso 1 1 calc R . .
C35 C 1.1831(5) 0.3395(4) -0.0818(4) 0.0829(15) Uani 1 1 d . . .
H35 H 1.1853 0.3816 -0.1342 0.099 Uiso 1 1 calc R . .
C36 C 1.2465(4) 0.2531(4) -0.0867(4) 0.0709(13) Uani 1 1 d . . .
H36 H 1.2928 0.2369 -0.1422 0.085 Uiso 1 1 calc R . .
C37 C 1.2424(4) 0.1911(4) -0.0118(4) 0.0695(13) Uani 1 1 d . . .
H37 H 1.2843 0.1309 -0.0165 0.083 Uiso 1 1 calc R . .
C38 C 1.1758(3) 0.2171(4) 0.0722(3) 0.0517(10) Uani 1 1 d . . .
H38 H 1.1750 0.1746 0.1243 0.062 Uiso 1 1 calc R . .
N1 N 0.8779(2) 0.3306(2) 0.1413(2) 0.0378(8) Uani 1 1 d . . .
Si1 Si 1.02656(8) 0.34258(8) 0.20010(8) 0.0366(4) 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
C1 C4 1.521(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.535(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.529(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.534(5) . ?
C5 C8 1.381(5) . ?
C5 C6 1.393(5) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9300 . ?
C7 C17 1.381(5) . ?
C7 H7 0.9300 . ?
C8 C18 1.393(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C9 C19 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C15 1.392(5) . ?
C10 C11 1.533(5) . ?
C11 C13 1.515(6) . ?
C11 C14 1.519(5) . ?
C11 C12 1.524(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9300 . ?
C16 C20 1.400(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(4) . ?
C17 N1 1.427(4) . ?
C18 C19 1.441(5) . ?
C19 C20 1.395(5) . ?
C20 N1 1.419(4) . ?
C21 C22 1.374(6) . ?
C21 C26 1.390(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9300 . ?
C26 Si1 1.864(4) . ?
C27 C28 1.388(5) . ?
C27 C32 1.394(5) . ?
C27 Si1 1.862(4) . ?
C28 C29 1.375(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.373(5) . ?
C33 C38 1.385(5) . ?
C33 Si1 1.866(3) . ?
C34 C35 1.388(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.345(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
N1 Si1 1.763(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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 108.7(4) . . ?
C1 C4 C5 112.4(3) . . ?
C3 C4 C5 108.9(3) . . ?
C1 C4 C2 108.0(3) . . ?
C3 C4 C2 108.2(4) . . ?
C5 C4 C2 110.6(3) . . ?
C8 C5 C6 116.9(3) . . ?
C8 C5 C4 120.3(3) . . ?
C6 C5 C4 122.7(3) . . ?
C7 C6 C5 123.5(3) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C6 C7 C17 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C17 C7 H7 120.6 . . ?
C5 C8 C18 121.0(3) . . ?
C5 C8 H8 119.5 . . ?
C18 C8 H8 119.5 . . ?
C10 C9 C19 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C19 C9 H9 119.5 . . ?
C9 C10 C15 117.0(3) . . ?
C9 C10 C11 122.4(3) . . ?
C15 C10 C11 120.7(3) . . ?
C13 C11 C14 108.1(4) . . ?
C13 C11 C12 109.4(4) . . ?
C14 C11 C12 107.7(4) . . ?
C13 C11 C10 108.8(3) . . ?
C14 C11 C10 110.3(3) . . ?
C12 C11 C10 112.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C10 123.9(3) . . ?
C16 C15 H15 118.1 . . ?
C10 C15 H15 118.1 . . ?
C15 C16 C20 118.0(3) . . ?
C15 C16 H16 121.0 . . ?
C20 C16 H16 121.0 . . ?
C7 C17 C18 119.3(3) . . ?
C7 C17 N1 130.6(3) . . ?
C18 C17 N1 110.1(3) . . ?
C8 C18 C17 120.5(3) . . ?
C8 C18 C19 132.3(3) . . ?
C17 C18 C19 107.2(3) . . ?
C9 C19 C20 120.7(3) . . ?
C9 C19 C18 132.3(3) . . ?
C20 C19 C18 106.9(3) . . ?
C19 C20 C16 119.4(3) . . ?
C19 C20 N1 110.7(3) . . ?
C16 C20 N1 129.9(3) . . ?
C22 C21 C26 122.5(4) . . ?
C22 C21 H21 118.7 . . ?
C26 C21 H21 118.7 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 116.0(3) . . ?
C21 C26 Si1 120.9(3) . . ?
C25 C26 Si1 123.0(3) . . ?
C28 C27 C32 116.3(3) . . ?
C28 C27 Si1 121.3(3) . . ?
C32 C27 Si1 122.2(3) . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 122.2(4) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
C34 C33 C38 115.8(3) . . ?
C34 C33 Si1 122.8(3) . . ?
C38 C33 Si1 121.3(3) . . ?
C33 C34 C35 122.4(4) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 122.3(4) . . ?
C37 C38 H38 118.9 . . ?
C33 C38 H38 118.9 . . ?
C20 N1 C17 105.1(3) . . ?
C20 N1 Si1 126.5(2) . . ?
C17 N1 Si1 127.8(2) . . ?
N1 Si1 C27 109.19(15) . . ?
N1 Si1 C26 108.64(14) . . ?
C27 Si1 C26 112.02(16) . . ?
N1 Si1 C33 108.79(14) . . ?
C27 Si1 C33 108.71(15) . . ?
C26 Si1 C33 109.43(15) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        20.25
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.095
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Dichloromethane
_chemical_compound_source        synthesis
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DBuCzSi
_database_code_depnum_ccdc_archive 'CCDC 1482280'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        DBuCzSi
_chemical_name_common            
bis(3,6-di-tert-butyl-9H-carbazol-9-yl)diphenylsilane
_chemical_melting_point          599
_chemical_formula_moiety         'C52 H58 N2 Si'
_chemical_formula_sum            'C52 H58 N2 Si'
_chemical_formula_weight         739.09

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.008(3)
_cell_length_b                   18.367(4)
_cell_length_c                   15.659(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.900(3)
_cell_angle_gamma                90.00
_cell_volume                     4488.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4172
_cell_measurement_theta_min      0.988
_cell_measurement_theta_max      0.989

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9878
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11424
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.54
_reflns_number_total             4172
_reflns_number_gt                3256
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'flash column chromatography on silica gel'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1350P)²+6.1045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4172
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2310
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14801(16) 0.48316(14) 0.37216(17) 0.0374(6) Uani 1 1 d . . .
C2 C 0.15805(18) 0.43286(15) 0.44041(19) 0.0457(7) Uani 1 1 d . . .
H2 H 0.1200 0.3943 0.4379 0.055 Uiso 1 1 calc R . .
C3 C 0.22587(18) 0.44154(16) 0.51211(19) 0.0480(7) Uani 1 1 d . . .
H3 H 0.2319 0.4083 0.5579 0.058 Uiso 1 1 calc R . .
C4 C 0.28586(17) 0.49823(16) 0.51889(18) 0.0437(7) Uani 1 1 d . . .
C5 C 0.3611(2) 0.50127(18) 0.5991(2) 0.0546(8) Uani 1 1 d . . .
C6 C 0.3262(3) 0.4995(3) 0.6832(2) 0.0843(13) Uani 1 1 d . . .
H6A H 0.3732 0.4975 0.7334 0.126 Uiso 1 1 calc R . .
H6B H 0.2906 0.4573 0.6824 0.126 Uiso 1 1 calc R . .
H6C H 0.2930 0.5426 0.6861 0.126 Uiso 1 1 calc R . .
C7 C 0.4184(3) 0.4353(3) 0.5971(3) 0.1034(17) Uani 1 1 d . . .
H7A H 0.4443 0.4389 0.5476 0.155 Uiso 1 1 calc R . .
H7B H 0.3846 0.3917 0.5924 0.155 Uiso 1 1 calc R . .
H7C H 0.4623 0.4338 0.6500 0.155 Uiso 1 1 calc R . .
C8 C 0.4142(3) 0.5707(3) 0.6007(3) 0.0862(14) Uani 1 1 d . . .
H8A H 0.4374 0.5726 0.5493 0.129 Uiso 1 1 calc R . .
H8B H 0.4602 0.5707 0.6519 0.129 Uiso 1 1 calc R . .
H8C H 0.3784 0.6124 0.6019 0.129 Uiso 1 1 calc R . .
C9 C 0.27388(17) 0.54866(15) 0.45181(17) 0.0418(6) Uani 1 1 d . . .
H9 H 0.3120 0.5873 0.4549 0.050 Uiso 1 1 calc R . .
C10 C 0.20480(16) 0.54221(14) 0.37908(17) 0.0384(6) Uani 1 1 d . . .
C11 C 0.17598(16) 0.58738(14) 0.30277(17) 0.0380(6) Uani 1 1 d . . .
C12 C 0.20329(18) 0.65457(15) 0.27804(18) 0.0444(6) Uani 1 1 d . . .
H12 H 0.2501 0.6776 0.3136 0.053 Uiso 1 1 calc R . .
C13 C 0.16109(18) 0.68724(15) 0.20088(18) 0.0449(7) Uani 1 1 d . . .
C14 C 0.1854(2) 0.76283(16) 0.1730(2) 0.0546(8) Uani 1 1 d . . .
C15 C 0.2581(5) 0.7965(3) 0.2365(5) 0.163(3) Uani 1 1 d . . .
H15A H 0.3092 0.7685 0.2386 0.244 Uiso 1 1 calc R . .
H15B H 0.2454 0.7974 0.2936 0.244 Uiso 1 1 calc R . .
H15C H 0.2667 0.8453 0.2184 0.244 Uiso 1 1 calc R . .
C16 C 0.1057(4) 0.8141(3) 0.1651(5) 0.126(2) Uani 1 1 d . . .
H16A H 0.1164 0.8593 0.1388 0.189 Uiso 1 1 calc R . .
H16B H 0.0958 0.8232 0.2224 0.189 Uiso 1 1 calc R . .
H16C H 0.0562 0.7911 0.1294 0.189 Uiso 1 1 calc R . .
C17 C 0.1964(6) 0.7622(3) 0.0818(3) 0.163(4) Uani 1 1 d . . .
H17A H 0.1877 0.8104 0.0578 0.244 Uiso 1 1 calc R . .
H17B H 0.1554 0.7296 0.0474 0.244 Uiso 1 1 calc R . .
H17C H 0.2533 0.7461 0.0810 0.244 Uiso 1 1 calc R . .
C18 C 0.09152(18) 0.64960(15) 0.14818(18) 0.0460(7) Uani 1 1 d . . .
H18 H 0.0636 0.6706 0.0955 0.055 Uiso 1 1 calc R . .
C19 C 0.06305(18) 0.58351(15) 0.17097(18) 0.0447(7) Uani 1 1 d . . .
H19 H 0.0174 0.5600 0.1342 0.054 Uiso 1 1 calc R . .
C20 C 0.10417(16) 0.55212(14) 0.25075(17) 0.0387(6) Uani 1 1 d . . .
C21 C 0.03043(16) 0.37124(15) 0.16316(18) 0.0412(6) Uani 1 1 d . . .
C22 C 0.00157(19) 0.29984(16) 0.1452(2) 0.0489(7) Uani 1 1 d . . .
H22 H -0.0375 0.2804 0.1749 0.059 Uiso 1 1 calc R . .
C23 C 0.0297(2) 0.25756(18) 0.0843(2) 0.0617(9) Uani 1 1 d . . .
H23 H 0.0104 0.2099 0.0746 0.074 Uiso 1 1 calc R . .
C24 C 0.0857(2) 0.2852(2) 0.0380(2) 0.0669(9) Uani 1 1 d . . .
H24 H 0.1046 0.2563 -0.0027 0.080 Uiso 1 1 calc R . .
C25 C 0.1138(2) 0.3557(2) 0.0521(2) 0.0655(9) Uani 1 1 d . . .
H25 H 0.1504 0.3752 0.0197 0.079 Uiso 1 1 calc R . .
C26 C 0.0875(2) 0.39779(17) 0.1147(2) 0.0531(7) Uani 1 1 d . . .
H26 H 0.1083 0.4450 0.1247 0.064 Uiso 1 1 calc R . .
N1 N 0.08577(13) 0.48760(11) 0.29230(14) 0.0390(5) Uani 1 1 d . . .
Si1 Si 0.0000 0.42869(5) 0.2500 0.0359(3) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.395(4) . ?
C1 C10 1.404(4) . ?
C1 N1 1.417(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.381(4) . ?
C4 C5 1.534(4) . ?
C5 C7 1.524(5) . ?
C5 C8 1.530(5) . ?
C5 C6 1.542(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.404(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.443(4) . ?
C11 C12 1.393(4) . ?
C11 C20 1.409(4) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C18 1.410(4) . ?
C13 C14 1.532(4) . ?
C14 C17 1.476(6) . ?
C14 C15 1.487(6) . ?
C14 C16 1.568(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9300 . ?
C20 N1 1.414(3) . ?
C21 C22 1.398(4) . ?
C21 C26 1.399(4) . ?
C21 Si1 1.870(3) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N1 Si1 1.757(2) . ?
Si1 N1 1.757(2) 2 ?
Si1 C21 1.870(3) 2 ?

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
C2 C1 C10 119.4(2) . . ?
C2 C1 N1 130.7(2) . . ?
C10 C1 N1 109.8(2) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 123.1(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C9 C4 C3 117.6(2) . . ?
C9 C4 C5 123.2(3) . . ?
C3 C4 C5 119.2(3) . . ?
C7 C5 C8 109.2(3) . . ?
C7 C5 C4 108.7(3) . . ?
C8 C5 C4 112.1(3) . . ?
C7 C5 C6 109.6(3) . . ?
C8 C5 C6 108.0(3) . . ?
C4 C5 C6 109.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 120.7(3) . . ?
C4 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 120.5(2) . . ?
C1 C10 C11 107.4(2) . . ?
C9 C10 C11 132.2(2) . . ?
C12 C11 C20 120.8(2) . . ?
C12 C11 C10 132.6(2) . . ?
C20 C11 C10 106.4(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C18 117.8(3) . . ?
C12 C13 C14 122.5(3) . . ?
C18 C13 C14 119.7(3) . . ?
C17 C14 C15 114.0(5) . . ?
C17 C14 C13 111.2(3) . . ?
C15 C14 C13 113.4(3) . . ?
C17 C14 C16 101.5(5) . . ?
C15 C14 C16 107.7(5) . . ?
C13 C14 C16 108.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 123.1(3) . . ?
C19 C18 H18 118.4 . . ?
C13 C18 H18 118.4 . . ?
C18 C19 C20 118.6(2) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C11 119.1(2) . . ?
C19 C20 N1 130.6(2) . . ?
C11 C20 N1 110.2(2) . . ?
C22 C21 C26 116.4(3) . . ?
C22 C21 Si1 123.2(2) . . ?
C26 C21 Si1 120.4(2) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C20 N1 C1 106.1(2) . . ?
C20 N1 Si1 124.61(17) . . ?
C1 N1 Si1 129.32(18) . . ?
N1 Si1 N1 104.00(15) . 2 ?
N1 Si1 C21 108.25(11) . . ?
N1 Si1 C21 112.44(11) 2 . ?
N1 Si1 C21 112.44(11) . 2 ?
N1 Si1 C21 108.25(11) 2 2 ?
C21 Si1 C21 111.28(17) . 2 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.54
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.067
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Dichloromethane
_chemical_compound_source        synthesis
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       Luminescent
