# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2081117'
loop_
_audit_author_name
_audit_author_address
'Kohei Sekine'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 N2 Si'
_chemical_formula_sum            'C34 H32 N2 Si'
_chemical_formula_weight         496.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8113(2)
_cell_length_b                   12.0833(4)
_cell_length_c                   12.1527(3)
_cell_angle_alpha                82.005(2)
_cell_angle_beta                 82.769(2)
_cell_angle_gamma                71.726(3)
_cell_volume                     1349.59(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15502
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.0140
_cell_measurement_theta_min      2.6490
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20753
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  25.00   0.50    0.50    --  -10.00  45.00   0.00   50
  2  ω    -99.00  79.00   0.50    0.50    --  -10.00  45.00  90.00  356
  3  ω    -99.00  79.00   0.50    0.50    --  -10.00  45.00 150.00  356
  4  ω    -36.00  43.00   0.50    0.50    --  -10.00  45.00  30.00  158
  5  ω    -62.00 -20.00   0.50    0.50    --  -10.00  45.00   0.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0637250000
_diffrn_orient_matrix_UB_12      0.0064965000
_diffrn_orient_matrix_UB_13      -0.0311223000
_diffrn_orient_matrix_UB_21      -0.0362901000
_diffrn_orient_matrix_UB_22      0.0153408000
_diffrn_orient_matrix_UB_23      -0.0494067000
_diffrn_orient_matrix_UB_31      -0.0215237000
_diffrn_orient_matrix_UB_32      0.0598934000
_diffrn_orient_matrix_UB_33      0.0095357000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5646
_reflns_number_total             6188
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+0.5518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C25(H25), C6(H6), C12(H12), C15(H15), C17(H17), C9(H9),
 C27(H27), C4(H4), C21(H21), C11(H11), C31(H31), C24(H24), C30(H30), C22(H22),
 C29(H29), C10(H10), C23(H23), C28(H28)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.67461(3) 0.40825(2) 0.30220(2) 0.01530(8) Uani 1 1 d . . . . .
N32 N 1.14651(11) 0.19376(9) -0.05156(9) 0.0266(2) Uani 1 1 d . . . . .
N35 N 0.83145(13) -0.00684(9) 0.65676(9) 0.0300(2) Uani 1 1 d . . . . .
C20 C 0.70299(12) 0.54053(9) 0.34841(9) 0.0178(2) Uani 1 1 d . . . . .
C26 C 0.48834(11) 0.45134(9) 0.25743(9) 0.0179(2) Uani 1 1 d . . . . .
C7 C 0.81411(12) 0.24820(9) 0.14318(9) 0.0177(2) Uani 1 1 d . . . . .
C8 C 0.70117(12) 0.18863(9) 0.17811(9) 0.0188(2) Uani 1 1 d . . . . .
C3 C 0.92069(12) 0.40032(10) 0.14501(9) 0.0203(2) Uani 1 1 d . . . . .
H3 H 0.920095 0.470650 0.171887 0.024 Uiso 1 1 calc R . . . .
C19 C 0.71282(11) 0.28377(9) 0.41330(9) 0.0165(2) Uani 1 1 d . . . . .
C2 C 0.81149(11) 0.35119(9) 0.18658(9) 0.0174(2) Uani 1 1 d . . . . .
C14 C 0.71662(11) 0.17119(9) 0.39164(9) 0.0176(2) Uani 1 1 d . . . . .
C18 C 0.75324(12) 0.29416(10) 0.51661(9) 0.0194(2) Uani 1 1 d . . . . .
H18 H 0.752337 0.369184 0.532511 0.023 Uiso 1 1 calc R . . . .
C25 C 0.83669(13) 0.53874(10) 0.37868(10) 0.0224(2) Uani 1 1 d . . . . .
H25 H 0.913788 0.467620 0.380125 0.027 Uiso 1 1 calc R . . . .
C13 C 0.66036(12) 0.15167(9) 0.28934(9) 0.0185(2) Uani 1 1 d . . . . .
C5 C 1.03344(12) 0.24936(10) 0.02289(9) 0.0207(2) Uani 1 1 d . . . . .
C16 C 0.79758(12) 0.08747(10) 0.57622(10) 0.0215(2) Uani 1 1 d . . . . .
C6 C 0.92140(12) 0.20109(10) 0.06095(9) 0.0198(2) Uani 1 1 d . . . . .
H6 H 0.918329 0.134119 0.029792 0.024 Uiso 1 1 calc R . . . .
C12 C 0.55661(13) 0.09219(10) 0.30791(10) 0.0237(2) Uani 1 1 d . . . . .
H12 H 0.528816 0.066627 0.382419 0.028 Uiso 1 1 calc R . . . .
C15 C 0.75977(12) 0.07551(10) 0.47180(9) 0.0202(2) Uani 1 1 d . . . . .
H15 H 0.763683 -0.000030 0.455204 0.024 Uiso 1 1 calc R . . . .
C17 C 0.79453(12) 0.19989(10) 0.59675(9) 0.0218(2) Uani 1 1 d . . . . .
H17 H 0.820949 0.211152 0.665983 0.026 Uiso 1 1 calc R . . . .
C9 C 0.63480(13) 0.16465(11) 0.09236(10) 0.0249(2) Uani 1 1 d . . . . .
H9 H 0.661357 0.189449 0.017321 0.030 Uiso 1 1 calc R . . . .
C27 C 0.37642(13) 0.42317(11) 0.32516(10) 0.0242(2) Uani 1 1 d . . . . .
H27 H 0.395641 0.376604 0.394431 0.029 Uiso 1 1 calc R . . . .
C4 C 1.03038(12) 0.35151(10) 0.06620(9) 0.0219(2) Uani 1 1 d . . . . .
H4 H 1.103664 0.387575 0.041571 0.026 Uiso 1 1 calc R . . . .
C21 C 0.59112(13) 0.64605(10) 0.35085(9) 0.0215(2) Uani 1 1 d . . . . .
H21 H 0.498893 0.649424 0.331618 0.026 Uiso 1 1 calc R . . . .
C11 C 0.49311(14) 0.06926(11) 0.22195(11) 0.0283(3) Uani 1 1 d . . . . .
H11 H 0.423226 0.028448 0.237426 0.034 Uiso 1 1 calc R . . . .
C31 C 0.45591(14) 0.51866(12) 0.15567(11) 0.0291(3) Uani 1 1 d . . . . .
H31 H 0.530894 0.538113 0.107360 0.035 Uiso 1 1 calc R . . . .
C24 C 0.85874(15) 0.63904(12) 0.40664(10) 0.0292(3) Uani 1 1 d . . . . .
H24 H 0.950753 0.636758 0.425432 0.035 Uiso 1 1 calc R . . . .
C30 C 0.31647(15) 0.55772(12) 0.12367(11) 0.0332(3) Uani 1 1 d . . . . .
H30 H 0.296637 0.603307 0.054011 0.040 Uiso 1 1 calc R . . . .
C22 C 0.61195(15) 0.74608(11) 0.38081(10) 0.0288(3) Uani 1 1 d . . . . .
H22 H 0.534198 0.816596 0.383221 0.035 Uiso 1 1 calc R . . . .
C29 C 0.20680(14) 0.53027(12) 0.19310(12) 0.0309(3) Uani 1 1 d . . . . .
H29 H 0.110805 0.558200 0.172213 0.037 Uiso 1 1 calc R . . . .
C10 C 0.53234(14) 0.10633(11) 0.11317(11) 0.0293(3) Uani 1 1 d . . . . .
H10 H 0.489054 0.091743 0.053239 0.035 Uiso 1 1 calc R . . . .
C34 C 1.25575(14) 0.25071(12) -0.09204(11) 0.0307(3) Uani 1 1 d . . . . .
H34A H 1.213735 0.322033 -0.140803 0.046 Uiso 1 1 calc GR . . . .
H34B H 1.335248 0.197373 -0.134048 0.046 Uiso 1 1 calc GR . . . .
H34C H 1.292135 0.271244 -0.028653 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.74598(17) 0.74240(12) 0.40699(11) 0.0327(3) Uani 1 1 d . . . . .
H23 H 0.761167 0.811252 0.425417 0.039 Uiso 1 1 calc R . . . .
C37 C 0.86869(16) -0.12547(11) 0.62687(12) 0.0338(3) Uani 1 1 d . . . . .
H37A H 0.782138 -0.140379 0.608264 0.051 Uiso 1 1 calc GR . . . .
H37B H 0.908739 -0.181108 0.689926 0.051 Uiso 1 1 calc GR . . . .
H37C H 0.940374 -0.135086 0.562221 0.051 Uiso 1 1 calc GR . . . .
C33 C 1.11490(16) 0.12972(12) -0.13244(11) 0.0344(3) Uani 1 1 d . . . . .
H33A H 1.078327 0.066766 -0.093396 0.052 Uiso 1 1 calc GR . . . .
H33B H 1.202983 0.095925 -0.179532 0.052 Uiso 1 1 calc GR . . . .
H33C H 1.042004 0.183160 -0.179082 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.23698(14) 0.46200(13) 0.29316(12) 0.0328(3) Uani 1 1 d . . . . .
H28 H 0.161832 0.441500 0.340361 0.039 Uiso 1 1 calc R . . . .
C36 C 0.8741(2) 0.00731(15) 0.76099(14) 0.0524(5) Uani 1 1 d . . . . .
H36A H 0.969599 0.018835 0.749292 0.079 Uiso 1 1 calc GR . . . .
H36B H 0.877652 -0.062915 0.813140 0.079 Uiso 1 1 calc GR . . . .
H36C H 0.804237 0.075710 0.791915 0.079 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C20 1.8749(11) . ?
Si1 C26 1.8660(11) . ?
Si1 C19 1.8534(11) . ?
Si1 C2 1.8620(11) . ?
N32 C5 1.3963(14) . ?
N32 C34 1.4492(17) . ?
N32 C33 1.4491(17) . ?
N35 C16 1.3788(15) . ?
N35 C37 1.4503(18) . ?
N35 C36 1.4308(18) . ?
C20 C25 1.3994(16) . ?
C20 C21 1.3986(15) . ?
C26 C27 1.3885(16) . ?
C26 C31 1.3961(16) . ?
C7 C8 1.4909(15) . ?
C7 C2 1.4095(15) . ?
C7 C6 1.3959(15) . ?
C8 C13 1.4124(15) . ?
C8 C9 1.4025(16) . ?
C3 C2 1.3909(15) . ?
C3 C4 1.3867(16) . ?
C19 C14 1.4095(15) . ?
C19 C18 1.3964(15) . ?
C14 C13 1.4972(15) . ?
C14 C15 1.3959(15) . ?
C18 C17 1.3825(16) . ?
C25 C24 1.3887(17) . ?
C13 C12 1.3999(16) . ?
C5 C6 1.4005(16) . ?
C5 C4 1.3982(16) . ?
C16 C15 1.4042(16) . ?
C16 C17 1.4055(17) . ?
C12 C11 1.3815(17) . ?
C9 C10 1.3790(18) . ?
C27 C28 1.3870(17) . ?
C21 C22 1.3898(17) . ?
C11 C10 1.3827(19) . ?
C31 C30 1.3870(18) . ?
C24 C23 1.385(2) . ?
C30 C29 1.377(2) . ?
C22 C23 1.377(2) . ?
C29 C28 1.3803(19) . ?

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
C26 Si1 C20 108.00(5) . . ?
C19 Si1 C20 110.70(5) . . ?
C19 Si1 C26 113.96(5) . . ?
C19 Si1 C2 102.46(5) . . ?
C2 Si1 C20 110.54(5) . . ?
C2 Si1 C26 111.14(5) . . ?
C5 N32 C34 118.13(10) . . ?
C5 N32 C33 117.96(11) . . ?
C34 N32 C33 114.26(10) . . ?
C16 N35 C37 120.39(11) . . ?
C16 N35 C36 119.76(11) . . ?
C36 N35 C37 117.02(11) . . ?
C25 C20 Si1 121.70(8) . . ?
C21 C20 Si1 120.73(9) . . ?
C21 C20 C25 117.55(10) . . ?
C27 C26 Si1 121.89(8) . . ?
C27 C26 C31 117.73(10) . . ?
C31 C26 Si1 120.31(9) . . ?
C2 C7 C8 122.35(10) . . ?
C6 C7 C8 117.43(10) . . ?
C6 C7 C2 120.17(10) . . ?
C13 C8 C7 125.16(10) . . ?
C9 C8 C7 116.51(10) . . ?
C9 C8 C13 118.30(10) . . ?
C4 C3 C2 123.11(11) . . ?
C14 C19 Si1 120.37(8) . . ?
C18 C19 Si1 121.97(8) . . ?
C18 C19 C14 117.33(10) . . ?
C7 C2 Si1 119.79(8) . . ?
C3 C2 Si1 123.12(8) . . ?
C3 C2 C7 116.90(10) . . ?
C19 C14 C13 121.94(9) . . ?
C15 C14 C19 120.09(10) . . ?
C15 C14 C13 117.63(10) . . ?
C17 C18 C19 122.79(10) . . ?
C24 C25 C20 121.20(11) . . ?
C8 C13 C14 126.09(10) . . ?
C12 C13 C8 118.14(10) . . ?
C12 C13 C14 115.76(10) . . ?
N32 C5 C6 120.66(11) . . ?
N32 C5 C4 121.87(11) . . ?
C4 C5 C6 117.41(10) . . ?
N35 C16 C15 121.11(11) . . ?
N35 C16 C17 121.39(11) . . ?
C15 C16 C17 117.46(10) . . ?
C7 C6 C5 122.13(10) . . ?
C11 C12 C13 122.47(11) . . ?
C14 C15 C16 122.03(10) . . ?
C18 C17 C16 120.28(11) . . ?
C10 C9 C8 122.30(11) . . ?
C28 C27 C26 120.97(11) . . ?
C3 C4 C5 120.19(11) . . ?
C22 C21 C20 121.43(12) . . ?
C12 C11 C10 119.31(11) . . ?
C30 C31 C26 121.35(11) . . ?
C23 C24 C25 119.69(12) . . ?
C29 C30 C31 119.86(12) . . ?
C23 C22 C21 119.62(12) . . ?
C30 C29 C28 119.72(11) . . ?
C9 C10 C11 119.48(11) . . ?
C22 C23 C24 120.46(12) . . ?
C29 C28 C27 120.35(12) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.895
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2081118'
loop_
_audit_author_name
_audit_author_address
'Kohei Sekine'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.04(C62 H58 N4 Si2)'
_chemical_formula_sum            'C62 H58 N4 Si2'
_chemical_formula_weight         915.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si'
_chemical_oxdiff_usercomment     173K
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.3334(8)
_cell_length_b                   11.1613(8)
_cell_length_c                   15.7358(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.890(5)
_cell_angle_gamma                90
_cell_volume                     2691.6(3)
_cell_formula_units_Z            50
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.1560
_cell_measurement_theta_min      2.1920
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    28.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             24300
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      173
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  -7.00   0.50    5.00    --    5.00  45.00  60.00   68
  2  ω     -7.00  42.00   0.50    5.00    --   -8.90  45.00   0.00   98
  3  ω    -98.00 -26.00   0.50    5.00    --   -8.90  45.00   0.00  144
  4  ω    -98.00  80.00   0.50    5.00    --   -8.90  45.00  90.00  356
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213711000
_diffrn_orient_matrix_UB_12      -0.0199938000
_diffrn_orient_matrix_UB_13      0.0366381000
_diffrn_orient_matrix_UB_21      0.0301261000
_diffrn_orient_matrix_UB_22      -0.0479942000
_diffrn_orient_matrix_UB_23      0.0042936000
_diffrn_orient_matrix_UB_31      0.0277701000
_diffrn_orient_matrix_UB_32      0.0365979000
_diffrn_orient_matrix_UB_33      0.0260326000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4778
_reflns_number_total             6128
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+1.3148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C32, C37, C36, C35, C34, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C31, C30, C29, C28, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C15, C14, C13, C12, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C33)=Sof(H33)=Sof(C35)=Sof(H35)=
 Sof(C34)=Sof(H34)=Sof(C32)=1-FVAR(1)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C31)=Sof(H31)=Sof(C27)=Sof(H27)=
 Sof(C26)=Sof(C30)=Sof(H30)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C11(H11), C2(H2), C14(H14), C3(H3), C25(H25), C13(H13),
 C21(H21), C24(H24), C22(H22), C23(H23), C28(H28), C29(H29), C31(H31), C27(H27),
  C30(H30), C36(H36), C37(H37), C33(H33), C35(H35), C34(H34)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.59569(3) 0.47760(5) 0.73951(4) 0.03619(17) Uani 1 1 d . . . . .
C9 C 0.51059(11) 0.57710(16) 0.57099(12) 0.0315(4) Uani 1 1 d . . . . .
C7 C 0.46863(11) 0.46611(16) 0.58017(12) 0.0307(4) Uani 1 1 d . . . . .
C10 C 0.52730(12) 0.66681(16) 0.63942(13) 0.0345(4) Uani 1 1 d . . . . .
C8 C 0.45975(12) 0.39378(16) 0.50888(13) 0.0320(4) Uani 1 1 d . . . . .
H8 H 0.431306 0.318815 0.515062 0.038 Uiso 1 1 calc R U . . .
C6 C 0.43266(12) 0.41917(16) 0.66058(13) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.48494(13) 0.40823(17) 0.73508(13) 0.0362(4) Uani 1 1 d . . . . .
C15 C 0.57286(13) 0.63729(18) 0.71472(14) 0.0379(4) Uani 1 1 d . . . . .
C5 C 0.34751(14) 0.37568(19) 0.65698(14) 0.0408(5) Uani 1 1 d . . . . .
H5 H 0.312974 0.385561 0.606221 0.049 Uiso 1 1 calc R U . . .
C11 C 0.50156(14) 0.78477(18) 0.62220(16) 0.0441(5) Uani 1 1 d . . . . .
H11 H 0.470464 0.802091 0.570436 0.053 Uiso 1 1 calc R U . . .
C2 C 0.44790(15) 0.3512(2) 0.80379(14) 0.0449(5) Uani 1 1 d . . . . .
H2 H 0.481711 0.342373 0.855089 0.054 Uiso 1 1 calc R U . . .
N2 N 0.49308(19) 0.99466(19) 0.6589(2) 0.0821(9) Uani 1 1 d . . . . .
C20 C 0.64614(14) 0.4569(2) 0.84803(14) 0.0437(5) Uani 1 1 d . . . . .
N1 N 0.22818(15) 0.2707(3) 0.72061(17) 0.0767(8) Uani 1 1 d . . . . .
C14 C 0.59347(15) 0.7320(2) 0.77017(17) 0.0515(6) Uani 1 1 d . . . . .
H14 H 0.625638 0.716112 0.821565 0.062 Uiso 1 1 calc R U . . .
C4 C 0.31169(15) 0.3176(2) 0.72667(15) 0.0492(6) Uani 1 1 d . . . . .
C12 C 0.52030(16) 0.8767(2) 0.67868(19) 0.0550(6) Uani 1 1 d . . . . .
C3 C 0.36384(17) 0.3072(2) 0.80004(15) 0.0515(6) Uani 1 1 d . . . . .
H3 H 0.341228 0.269015 0.848566 0.062 Uiso 1 1 calc R U . . .
C25 C 0.60723(16) 0.5018(2) 0.92040(15) 0.0536(6) Uani 1 1 d . . . . .
H25 H 0.555085 0.547342 0.914214 0.064 Uiso 1 1 calc R U . . .
C13 C 0.56771(17) 0.8493(2) 0.7515(2) 0.0611(7) Uani 1 1 d . . . . .
H13 H 0.583422 0.911589 0.790160 0.073 Uiso 1 1 calc R U . . .
C21 C 0.72274(17) 0.3914(3) 0.86077(16) 0.0600(7) Uani 1 1 d . . . . .
H21 H 0.750986 0.359341 0.813000 0.072 Uiso 1 1 calc R U . . .
C24 C 0.64288(19) 0.4813(3) 1.00069(16) 0.0673(8) Uani 1 1 d . . . . .
H24 H 0.615046 0.512467 1.048986 0.081 Uiso 1 1 calc R U . . .
C17 C 0.16588(17) 0.3185(3) 0.6612(2) 0.0780(9) Uani 1 1 d . . . . .
H17A H 0.162510 0.405610 0.668426 0.117 Uiso 1 1 calc R U . . .
H17B H 0.108617 0.282930 0.670743 0.117 Uiso 1 1 calc R U . . .
H17C H 0.183493 0.300127 0.603316 0.117 Uiso 1 1 calc R U . . .
C22 C 0.7587(2) 0.3721(4) 0.94134(19) 0.0801(10) Uani 1 1 d . . . . .
H22 H 0.811465 0.328131 0.948341 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1986(2) 0.1923(3) 0.7851(2) 0.0871(11) Uani 1 1 d . . . . .
H16A H 0.241779 0.128695 0.795390 0.131 Uiso 1 1 calc R U . . .
H16B H 0.142769 0.156616 0.766660 0.131 Uiso 1 1 calc R U . . .
H16C H 0.191051 0.237638 0.837704 0.131 Uiso 1 1 calc R U . . .
C23 C 0.7181(2) 0.4163(4) 1.01118(18) 0.0782(9) Uani 1 1 d . . . . .
H23 H 0.742247 0.401769 1.066620 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4973(4) 1.0789(3) 0.7274(3) 0.138(2) Uani 1 1 d . . . . .
H19A H 0.463377 1.048699 0.774585 0.207 Uiso 1 1 calc R U . . .
H19B H 0.473070 1.155820 0.707957 0.207 Uiso 1 1 calc R U . . .
H19C H 0.558178 1.089936 0.746595 0.207 Uiso 1 1 calc R U . . .
C18 C 0.4224(4) 1.0117(3) 0.5980(4) 0.152(2) Uani 1 1 d . . . . .
H18A H 0.440209 0.984758 0.541923 0.228 Uiso 1 1 calc R U . . .
H18B H 0.406944 1.096856 0.595365 0.228 Uiso 1 1 calc R U . . .
H18C H 0.371744 0.965156 0.615245 0.228 Uiso 1 1 calc R U . . .
C28 C 0.7873(9) 0.4662(19) 0.5616(7) 0.092(4) Uani 0.49(2) 1 d . . P A 1
H28 H 0.828926 0.519850 0.539346 0.111 Uiso 0.49(2) 1 calc R U P A 1
C29 C 0.7810(9) 0.352(2) 0.5317(8) 0.099(4) Uani 0.49(2) 1 d . . P A 1
H29 H 0.819223 0.326229 0.488866 0.119 Uiso 0.49(2) 1 calc R U P A 1
C31 C 0.6666(8) 0.3127(12) 0.6228(10) 0.064(3) Uani 0.49(2) 1 d . . P A 1
H31 H 0.626382 0.256913 0.644824 0.077 Uiso 0.49(2) 1 calc R U P A 1
C27 C 0.7328(8) 0.5034(13) 0.6243(9) 0.061(3) Uani 0.49(2) 1 d . . P A 1
H27 H 0.739786 0.581146 0.648074 0.073 Uiso 0.49(2) 1 calc R U P A 1
C26 C 0.6666(13) 0.4270(11) 0.6536(12) 0.038(2) Uani 0.49(2) 1 d . . P A 1
C30 C 0.7229(10) 0.274(2) 0.5608(11) 0.096(5) Uani 0.49(2) 1 d . . P A 1
H30 H 0.719921 0.194219 0.539639 0.116 Uiso 0.49(2) 1 calc R U P A 1
C36 C 0.7028(8) 0.2188(12) 0.5856(8) 0.073(3) Uani 0.51(2) 1 d . . P A 2
H36 H 0.699092 0.134219 0.579684 0.088 Uiso 0.51(2) 1 calc R U P A 2
C37 C 0.6589(6) 0.2744(11) 0.6490(7) 0.051(2) Uani 0.51(2) 1 d . . P A 2
H37 H 0.623192 0.228518 0.684909 0.061 Uiso 0.51(2) 1 calc R U P A 2
C33 C 0.7130(8) 0.4628(13) 0.6047(8) 0.060(3) Uani 0.51(2) 1 d . . P A 2
H33 H 0.715614 0.547524 0.610061 0.072 Uiso 0.51(2) 1 calc R U P A 2
C35 C 0.7510(12) 0.2820(17) 0.5317(7) 0.089(4) Uani 0.51(2) 1 d . . P A 2
H35 H 0.781023 0.241988 0.488145 0.107 Uiso 0.51(2) 1 calc R U P A 2
C34 C 0.7569(11) 0.4047(16) 0.5394(9) 0.097(5) Uani 0.51(2) 1 d . . P A 2
H34 H 0.790379 0.449673 0.500872 0.116 Uiso 0.51(2) 1 calc R U P A 2
C32 C 0.6662(11) 0.3957(13) 0.6611(11) 0.040(2) Uani 0.51(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.866(2) . ?
Si1 C15 1.855(2) . ?
Si1 C20 1.866(2) . ?
Si1 C26 1.852(17) . ?
Si1 C32 1.901(16) . ?
C9 C7 1.406(3) . ?
C9 C10 1.486(3) . ?
C9 C8 1.389(3) 3_666 ?
C7 C8 1.385(3) . ?
C7 C6 1.492(3) . ?
C10 C15 1.395(3) . ?
C10 C11 1.398(3) . ?
C8 H8 0.9500 . ?
C6 C1 1.404(3) . ?
C6 C5 1.392(3) . ?
C1 C2 1.392(3) . ?
C15 C14 1.400(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
N2 C12 1.412(3) . ?
N2 C19 1.431(5) . ?
N2 C18 1.435(6) . ?
C20 C25 1.396(3) . ?
C20 C21 1.392(3) . ?
N1 C4 1.384(3) . ?
N1 C17 1.419(4) . ?
N1 C16 1.426(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(4) . ?
C4 C3 1.387(4) . ?
C12 C13 1.371(4) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.379(4) . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.369(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.372(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 H23 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.366(17) . ?
C28 C27 1.378(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.335(18) . ?
C31 H31 0.9500 . ?
C31 C26 1.364(14) . ?
C31 C30 1.393(15) . ?
C27 H27 0.9500 . ?
C27 C26 1.414(17) . ?
C30 H30 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.370(11) . ?
C36 C35 1.343(15) . ?
C37 H37 0.9500 . ?
C37 C32 1.370(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.406(13) . ?
C33 C32 1.382(15) . ?
C35 H35 0.9500 . ?
C35 C34 1.378(17) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C20 109.41(10) . . ?
C1 Si1 C32 108.2(6) . . ?
C15 Si1 C1 103.04(9) . . ?
C15 Si1 C20 112.40(10) . . ?
C15 Si1 C32 115.7(5) . . ?
C20 Si1 C32 107.9(6) . . ?
C26 Si1 C1 113.7(6) . . ?
C26 Si1 C15 104.5(4) . . ?
C26 Si1 C20 113.3(6) . . ?
C7 C9 C10 126.00(17) . . ?
C8 C9 C7 117.63(17) 3_666 . ?
C8 C9 C10 116.36(16) 3_666 . ?
C9 C7 C6 125.45(17) . . ?
C8 C7 C9 117.62(17) . . ?
C8 C7 C6 116.94(16) . . ?
C15 C10 C9 121.71(17) . . ?
C15 C10 C11 121.14(19) . . ?
C11 C10 C9 116.94(19) . . ?
C9 C8 H8 117.6 3_666 . ?
C7 C8 C9 124.75(17) . 3_666 ?
C7 C8 H8 117.6 . . ?
C1 C6 C7 121.47(17) . . ?
C5 C6 C7 117.40(18) . . ?
C5 C6 C1 120.84(18) . . ?
C6 C1 Si1 119.29(14) . . ?
C2 C1 Si1 123.71(17) . . ?
C2 C1 C6 116.89(19) . . ?
C10 C15 Si1 119.42(14) . . ?
C10 C15 C14 116.6(2) . . ?
C14 C15 Si1 123.85(19) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.8 . . ?
C12 N2 C19 116.1(3) . . ?
C12 N2 C18 118.8(3) . . ?
C19 N2 C18 115.4(4) . . ?
C25 C20 Si1 121.79(18) . . ?
C21 C20 Si1 121.28(17) . . ?
C21 C20 C25 116.9(2) . . ?
C4 N1 C17 120.3(2) . . ?
C4 N1 C16 119.9(3) . . ?
C17 N1 C16 118.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
N1 C4 C5 120.4(2) . . ?
N1 C4 C3 122.2(2) . . ?
C3 C4 C5 117.4(2) . . ?
C11 C12 N2 119.8(3) . . ?
C13 C12 C11 117.7(2) . . ?
C13 C12 N2 122.5(2) . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.4(11) . . ?
C27 C28 H28 120.3 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(10) . . ?
C30 C29 H29 119.0 . . ?
C26 C31 H31 118.4 . . ?
C26 C31 C30 123.1(12) . . ?
C30 C31 H31 118.4 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(11) . . ?
C26 C27 H27 119.6 . . ?
C31 C26 Si1 123.4(11) . . ?
C31 C26 C27 116.1(13) . . ?
C27 C26 Si1 120.0(10) . . ?
C29 C30 C31 118.3(12) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(9) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C32 120.6(10) . . ?
C32 C37 H37 119.7 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(10) . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.2(8) . . ?
C34 C35 H35 119.9 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(10) . . ?
C35 C34 H34 120.3 . . ?
C37 C32 Si1 121.4(9) . . ?
C37 C32 C33 119.2(12) . . ?
C33 C32 Si1 118.3(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
Si1 C1 C2 C3 175.99(18) . . . . ?
Si1 C15 C14 C13 -174.11(17) . . . . ?
Si1 C20 C25 C24 177.0(2) . . . . ?
Si1 C20 C21 C22 -177.6(3) . . . . ?
C9 C7 C8 C9 0.1(3) . . . 3_666 ?
C9 C7 C6 C1 -55.7(3) . . . . ?
C9 C7 C6 C5 130.3(2) . . . . ?
C9 C10 C15 Si1 -11.4(2) . . . . ?
C9 C10 C15 C14 172.79(18) . . . . ?
C9 C10 C11 C12 -174.77(19) . . . . ?
C7 C9 C10 C15 55.9(3) . . . . ?
C7 C9 C10 C11 -129.2(2) . . . . ?
C7 C6 C1 Si1 10.7(2) . . . . ?
C7 C6 C1 C2 -173.05(18) . . . . ?
C7 C6 C5 C4 172.71(19) . . . . ?
C10 C9 C7 C8 -179.42(18) . . . . ?
C10 C9 C7 C6 0.5(3) . . . . ?
C10 C15 C14 C13 1.4(3) . . . . ?
C10 C11 C12 N2 -180.0(2) . . . . ?
C10 C11 C12 C13 2.1(3) . . . . ?
C8 C9 C7 C8 -0.1(3) 3_666 . . . ?
C8 C9 C7 C6 179.86(17) 3_666 . . . ?
C8 C9 C10 C15 -123.49(19) 3_666 . . . ?
C8 C9 C10 C11 51.4(2) 3_666 . . . ?
C8 C7 C6 C1 124.2(2) . . . . ?
C8 C7 C6 C5 -49.7(2) . . . . ?
C6 C7 C8 C9 -179.86(17) . . . 3_666 ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C5 C4 N1 -177.3(2) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C1 Si1 C15 C10 -56.02(17) . . . . ?
C1 Si1 C15 C14 119.42(18) . . . . ?
C1 Si1 C20 C25 -59.3(2) . . . . ?
C1 Si1 C20 C21 117.9(2) . . . . ?
C1 Si1 C26 C31 -36.7(17) . . . . ?
C1 Si1 C26 C27 151.8(13) . . . . ?
C1 C6 C5 C4 -1.3(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C15 Si1 C1 C6 56.57(17) . . . . ?
C15 Si1 C1 C2 -119.43(18) . . . . ?
C15 Si1 C20 C25 54.5(2) . . . . ?
C15 Si1 C20 C21 -128.2(2) . . . . ?
C15 Si1 C26 C31 -148.4(14) . . . . ?
C15 Si1 C26 C27 40.2(16) . . . . ?
C15 C10 C11 C12 0.2(3) . . . . ?
C15 C14 C13 C12 0.8(4) . . . . ?
C5 C6 C1 Si1 -175.59(15) . . . . ?
C5 C6 C1 C2 0.7(3) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C11 C10 C15 Si1 173.85(15) . . . . ?
C11 C10 C15 C14 -1.9(3) . . . . ?
C11 C12 C13 C14 -2.5(4) . . . . ?
N2 C12 C13 C14 179.6(2) . . . . ?
C20 Si1 C1 C6 176.32(15) . . . . ?
C20 Si1 C1 C2 0.3(2) . . . . ?
C20 Si1 C15 C10 -173.69(15) . . . . ?
C20 Si1 C15 C14 1.8(2) . . . . ?
C20 Si1 C26 C31 89.0(16) . . . . ?
C20 Si1 C26 C27 -82.5(14) . . . . ?
C20 C25 C24 C23 0.3(4) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
N1 C4 C3 C2 177.9(3) . . . . ?
C25 C20 C21 C22 -0.2(4) . . . . ?
C25 C24 C23 C22 0.5(5) . . . . ?
C21 C20 C25 C24 -0.4(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C17 N1 C4 C5 -25.4(4) . . . . ?
C17 N1 C4 C3 156.2(3) . . . . ?
C16 N1 C4 C5 167.8(3) . . . . ?
C16 N1 C4 C3 -10.7(4) . . . . ?
C19 N2 C12 C11 166.5(3) . . . . ?
C19 N2 C12 C13 -15.7(4) . . . . ?
C18 N2 C12 C11 21.8(5) . . . . ?
C18 N2 C12 C13 -160.4(4) . . . . ?
C28 C29 C30 C31 0.7(19) . . . . ?
C28 C27 C26 Si1 178.7(10) . . . . ?
C28 C27 C26 C31 7(2) . . . . ?
C29 C28 C27 C26 -4.5(19) . . . . ?
C27 C28 C29 C30 0.6(18) . . . . ?
C26 Si1 C1 C6 -55.9(5) . . . . ?
C26 Si1 C1 C2 128.1(5) . . . . ?
C26 Si1 C15 C10 63.1(7) . . . . ?
C26 Si1 C15 C14 -121.5(7) . . . . ?
C26 Si1 C20 C25 172.7(5) . . . . ?
C26 Si1 C20 C21 -10.0(6) . . . . ?
C26 C31 C30 C29 2(2) . . . . ?
C30 C31 C26 Si1 -177.1(12) . . . . ?
C30 C31 C26 C27 -5(2) . . . . ?
C36 C37 C32 Si1 172.5(10) . . . . ?
C36 C37 C32 C33 5(2) . . . . ?
C36 C35 C34 C33 0.8(18) . . . . ?
C37 C36 C35 C34 -0.1(18) . . . . ?
C35 C36 C37 C32 -2.7(18) . . . . ?
C34 C33 C32 Si1 -172.1(11) . . . . ?
C34 C33 C32 C37 -4(2) . . . . ?
C32 Si1 C1 C6 -66.4(5) . . . . ?
C32 Si1 C1 C2 117.6(6) . . . . ?
C32 Si1 C15 C10 61.8(7) . . . . ?
C32 Si1 C15 C14 -122.7(7) . . . . ?
C32 Si1 C20 C25 -176.8(5) . . . . ?
C32 Si1 C20 C21 0.5(6) . . . . ?
C32 C33 C34 C35 1.3(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 166.1 26.6 ?
2 0.500 1.000 0.000 166.1 26.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.130
_oxdiff_exptl_absorpt_empirical_full_min 0.890
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2081119'
loop_
_audit_author_name
_audit_author_address
'Kohei Sekine'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 N2 O2 Si'
_chemical_formula_sum            'C48 H42 N2 O2 Si'
_chemical_formula_weight         706.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.1920(3)
_cell_length_b                   20.3292(6)
_cell_length_c                   20.1781(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.337(2)
_cell_angle_gamma                90
_cell_volume                     3770.54(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20902
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0870
_cell_measurement_theta_min      2.2150
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -13 18 0.1632
0 -20 -20 0.0524
12 1 -8 0.1026
0 -16 23 0.1223
-13 2 4 0.1519
0 16 -23 0.0415
-1 20 21 0.0499

_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.109
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.1780 -13.3390 17.7836 -0.0083 0.1192 -0.9928
0.1588 -20.4273 -19.9643 -0.0679 0.9710 0.2290
12.4821 0.6557 -7.7211 0.6124 0.0428 0.7894
0.3996 -16.2331 23.4511 0.6482 0.0453 -0.7601
-12.8072 2.1879 3.7514 -0.7390 -0.0517 -0.6717
-0.4167 16.2366 -23.4470 -0.6492 -0.0454 0.7593
-1.0000 20.0004 21.0003 0.0407 -0.9721 -0.2997

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -29.00   0.50    2.00    --    5.00  45.00 120.00   54
  2  ω    -80.00 -54.00   0.50    2.00    --  -10.00  45.00 150.00   52
  3  ω    -89.00  61.00   0.50    2.00    --  -10.00  45.00   0.00  300
  4  ω    -70.00 -45.00   0.50    2.00    --    5.00  45.00  30.00   50
  5  ω      2.00  29.00   0.50    2.00    --    5.00  45.00 173.99   54
  6  ω    -98.00 -66.00   0.50    2.00    --  -10.20  45.00 120.00   64
  7  ω    -26.00  23.00   0.50    2.00    --  -10.20  45.00 120.00   98
  8  ω     39.00  78.00   0.50    2.00    --  -10.20  45.00 120.00   78
  9  ω    -87.00 -62.00   0.50    2.00    --  -10.20  45.00  60.00   50
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0605486000
_diffrn_orient_matrix_UB_12      -0.0132482000
_diffrn_orient_matrix_UB_13      0.0174381000
_diffrn_orient_matrix_UB_21      -0.0064156000
_diffrn_orient_matrix_UB_22      -0.0295746000
_diffrn_orient_matrix_UB_23      -0.0184297000
_diffrn_orient_matrix_UB_31      0.0475338000
_diffrn_orient_matrix_UB_32      0.0129000000
_diffrn_orient_matrix_UB_33      -0.0242935000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7351
_reflns_number_total             8637
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+1.7430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C12(H12), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C34(H34), C37(H37), C38(H38), C41(H41), C42(H42), C45(H45), C48(H48)
1.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33021(3) 0.66083(2) 0.43512(2) 0.01365(8) Uani 1 1 d . . . . .
O1 O 0.64253(12) 0.99186(5) 0.20827(5) 0.0323(2) Uani 1 1 d . . . . .
O2 O 0.71012(11) 0.95522(5) 0.69319(5) 0.0253(2) Uani 1 1 d . . . . .
N1 N -0.04739(13) 0.79422(6) 0.22638(6) 0.0252(3) Uani 1 1 d . . . . .
N2 N -0.03996(14) 0.76213(6) 0.66152(6) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.22492(13) 0.70044(6) 0.36682(6) 0.0148(2) Uani 1 1 d . . . . .
C2 C 0.15434(13) 0.66556(6) 0.31624(6) 0.0175(2) Uani 1 1 d . . . . .
H2 H 0.166025 0.619170 0.314348 0.021 Uiso 1 1 calc R U . . .
C3 C 0.06833(14) 0.69594(6) 0.26895(6) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.025524 0.670551 0.234453 0.024 Uiso 1 1 calc R U . . .
C4 C 0.04368(13) 0.76412(6) 0.27149(6) 0.0175(2) Uani 1 1 d . . . . .
C5 C -0.08295(19) 0.75940(8) 0.16632(7) 0.0355(4) Uani 1 1 d . . . . .
H5A H 0.006687 0.743892 0.145412 0.053 Uiso 1 1 calc R U . . .
H5B H -0.134662 0.788946 0.135880 0.053 Uiso 1 1 calc R U . . .
H5C H -0.145088 0.721676 0.176770 0.053 Uiso 1 1 calc R U . . .
C6 C -0.07938(19) 0.86309(8) 0.23170(8) 0.0359(4) Uani 1 1 d . . . . .
H6A H -0.109661 0.873171 0.277065 0.054 Uiso 1 1 calc R U . . .
H6B H -0.158009 0.874467 0.200756 0.054 Uiso 1 1 calc R U . . .
H6C H 0.007679 0.888676 0.220909 0.054 Uiso 1 1 calc R U . . .
C7 C 0.11588(13) 0.80020(6) 0.32141(6) 0.0158(2) Uani 1 1 d . . . . .
H7 H 0.102536 0.846483 0.323767 0.019 Uiso 1 1 calc R U . . .
C8 C 0.20636(12) 0.76929(6) 0.36732(6) 0.0140(2) Uani 1 1 d . . . . .
C9 C 0.29793(12) 0.81127(6) 0.41141(6) 0.0138(2) Uani 1 1 d . . . . .
C10 C 0.30273(12) 0.80728(6) 0.48132(6) 0.0135(2) Uani 1 1 d . . . . .
C11 C 0.21598(12) 0.75903(6) 0.52066(6) 0.0140(2) Uani 1 1 d . . . . .
C12 C 0.12528(13) 0.78227(6) 0.57014(6) 0.0158(2) Uani 1 1 d . . . . .
H12 H 0.110978 0.828329 0.574692 0.019 Uiso 1 1 calc R U . . .
C13 C 0.05393(13) 0.73902(6) 0.61378(6) 0.0181(2) Uani 1 1 d . . . . .
C14 C -0.0675(2) 0.83078(8) 0.66776(9) 0.0378(4) Uani 1 1 d . . . . .
H14A H 0.020137 0.852897 0.684332 0.057 Uiso 1 1 calc R U . . .
H14B H -0.147515 0.837766 0.698887 0.057 Uiso 1 1 calc R U . . .
H14C H -0.094236 0.848911 0.624364 0.057 Uiso 1 1 calc R U . . .
C15 C -0.08238(17) 0.71906(7) 0.71485(7) 0.0300(3) Uani 1 1 d . . . . .
H15A H -0.138788 0.682166 0.696883 0.045 Uiso 1 1 calc R U . . .
H15B H -0.141943 0.743516 0.746549 0.045 Uiso 1 1 calc R U . . .
H15C H 0.004777 0.702225 0.737327 0.045 Uiso 1 1 calc R U . . .
C16 C 0.08177(14) 0.67146(6) 0.60713(6) 0.0188(3) Uani 1 1 d . . . . .
H16 H 0.040564 0.641184 0.637583 0.023 Uiso 1 1 calc R U . . .
C17 C 0.16914(13) 0.64878(6) 0.55631(6) 0.0172(2) Uani 1 1 d . . . . .
H17 H 0.183547 0.602717 0.551921 0.021 Uiso 1 1 calc R U . . .
C18 C 0.23709(13) 0.69086(6) 0.51113(6) 0.0147(2) Uani 1 1 d . . . . .
C19 C 0.30903(14) 0.56953(6) 0.42826(6) 0.0176(2) Uani 1 1 d . . . . .
C20 C 0.16950(15) 0.54164(7) 0.42668(7) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.086821 0.569437 0.430210 0.029 Uiso 1 1 calc R U . . .
C21 C 0.14976(18) 0.47438(7) 0.42006(8) 0.0323(3) Uani 1 1 d . . . . .
H21 H 0.054284 0.456509 0.418955 0.039 Uiso 1 1 calc R U . . .
C22 C 0.26896(19) 0.43333(7) 0.41508(8) 0.0348(4) Uani 1 1 d . . . . .
H22 H 0.255535 0.387232 0.410353 0.042 Uiso 1 1 calc R U . . .
C23 C 0.40777(18) 0.45943(7) 0.41698(7) 0.0312(3) Uani 1 1 d . . . . .
H23 H 0.489833 0.431220 0.413769 0.037 Uiso 1 1 calc R U . . .
C24 C 0.42744(15) 0.52710(7) 0.42359(6) 0.0218(3) Uani 1 1 d . . . . .
H24 H 0.523262 0.544576 0.424942 0.026 Uiso 1 1 calc R U . . .
C25 C 0.52508(13) 0.68622(6) 0.43123(6) 0.0184(2) Uani 1 1 d . . . . .
C26 C 0.59268(16) 0.69424(8) 0.36981(8) 0.0290(3) Uani 1 1 d . . . . .
H26 H 0.539450 0.684741 0.330464 0.035 Uiso 1 1 calc R U . . .
C27 C 0.73497(17) 0.71562(9) 0.36494(9) 0.0396(4) Uani 1 1 d . . . . .
H27 H 0.778375 0.721034 0.322677 0.048 Uiso 1 1 calc R U . . .
C28 C 0.81378(17) 0.72910(9) 0.42192(10) 0.0436(4) Uani 1 1 d . . . . .
H28 H 0.912226 0.742953 0.418899 0.052 Uiso 1 1 calc R U . . .
C29 C 0.74932(18) 0.72241(9) 0.48329(10) 0.0428(4) Uani 1 1 d . . . . .
H29 H 0.803073 0.732220 0.522415 0.051 Uiso 1 1 calc R U . . .
C30 C 0.60594(15) 0.70136(8) 0.48774(8) 0.0290(3) Uani 1 1 d . . . . .
H30 H 0.562298 0.697224 0.530094 0.035 Uiso 1 1 calc R U . . .
C31 C 0.38991(13) 0.85553(6) 0.38043(6) 0.0151(2) Uani 1 1 d . . . . .
H31 H 0.383831 0.859577 0.333593 0.018 Uiso 1 1 calc R U . . .
C32 C 0.49114(13) 0.89454(6) 0.41432(6) 0.0152(2) Uani 1 1 d . . . . .
C33 C 0.58891(13) 0.93878(6) 0.37843(6) 0.0171(2) Uani 1 1 d . . . . .
C34 C 0.57862(14) 0.94591(6) 0.30964(7) 0.0208(3) Uani 1 1 d . . . . .
H34 H 0.510668 0.919706 0.285758 0.025 Uiso 1 1 calc R U . . .
C35 C 0.66440(15) 0.98992(7) 0.27545(7) 0.0240(3) Uani 1 1 d . . . . .
C36 C 0.7149(2) 1.04230(10) 0.17244(8) 0.0431(4) Uani 1 1 d . . . . .
H36A H 0.687759 1.039576 0.125485 0.065 Uiso 1 1 calc R U . . .
H36B H 0.820389 1.036756 0.177142 0.065 Uiso 1 1 calc R U . . .
H36C H 0.686513 1.085341 0.190010 0.065 Uiso 1 1 calc R U . . .
C37 C 0.76461(15) 1.02834(7) 0.31022(7) 0.0276(3) Uani 1 1 d . . . . .
H37 H 0.823258 1.059421 0.287529 0.033 Uiso 1 1 calc R U . . .
C38 C 0.77776(15) 1.02075(7) 0.37802(7) 0.0248(3) Uani 1 1 d . . . . .
H38 H 0.847657 1.046572 0.401140 0.030 Uiso 1 1 calc R U . . .
C39 C 0.69196(13) 0.97638(6) 0.41421(7) 0.0190(3) Uani 1 1 d . . . . .
C40 C 0.70285(13) 0.97001(6) 0.48633(6) 0.0182(2) Uani 1 1 d . . . . .
C41 C 0.80673(14) 1.00499(6) 0.52354(7) 0.0222(3) Uani 1 1 d . . . . .
H41 H 0.874245 1.032151 0.500881 0.027 Uiso 1 1 calc R U . . .
C42 C 0.81445(14) 1.00139(6) 0.59181(7) 0.0231(3) Uani 1 1 d . . . . .
H42 H 0.886468 1.025463 0.615503 0.028 Uiso 1 1 calc R U . . .
C43 C 0.71524(14) 0.96200(6) 0.62551(7) 0.0208(3) Uani 1 1 d . . . . .
C44 C 0.80081(17) 0.99726(7) 0.73175(8) 0.0307(3) Uani 1 1 d . . . . .
H44A H 0.779525 1.043227 0.720735 0.046 Uiso 1 1 calc R U . . .
H44B H 0.903069 0.987771 0.722144 0.046 Uiso 1 1 calc R U . . .
H44C H 0.782329 0.989746 0.778926 0.046 Uiso 1 1 calc R U . . .
C45 C 0.61311(14) 0.92603(6) 0.59041(6) 0.0193(3) Uani 1 1 d . . . . .
H45 H 0.547038 0.898726 0.613772 0.023 Uiso 1 1 calc R U . . .
C46 C 0.60488(13) 0.92895(6) 0.52105(6) 0.0167(2) Uani 1 1 d . . . . .
C47 C 0.49672(13) 0.89057(6) 0.48388(6) 0.0150(2) Uani 1 1 d . . . . .
C48 C 0.39879(13) 0.84794(6) 0.51548(6) 0.0150(2) Uani 1 1 d . . . . .
H48 H 0.398230 0.846865 0.562551 0.018 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 C1 1.8625(12) . ?
Si1 C18 1.8637(12) . ?
Si1 C19 1.8711(13) . ?
Si1 C25 1.8662(13) . ?
O1 C35 1.3698(17) . ?
O1 C36 1.4222(17) . ?
O2 C43 1.3736(16) . ?
O2 C44 1.4224(16) . ?
N1 C4 1.3764(16) . ?
N1 C5 1.4394(18) . ?
N1 C6 1.4349(19) . ?
N2 C13 1.3797(16) . ?
N2 C14 1.4241(19) . ?
N2 C15 1.4428(17) . ?
C1 C2 1.3990(17) . ?
C1 C8 1.4100(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3813(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4056(18) . ?
C4 C7 1.4090(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.3913(17) . ?
C8 C9 1.4900(16) . ?
C9 C10 1.4133(16) . ?
C9 C31 1.3861(16) . ?
C10 C11 1.4952(16) . ?
C10 C48 1.3895(16) . ?
C11 C12 1.3874(17) . ?
C11 C18 1.4126(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.4092(17) . ?
C13 C16 1.4036(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.3852(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3999(17) . ?
C19 C20 1.4024(18) . ?
C19 C24 1.3924(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3992(19) . ?
C25 C30 1.3918(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.3983(17) . ?
C32 C33 1.4659(16) . ?
C32 C47 1.4064(17) . ?
C33 C34 1.3982(18) . ?
C33 C39 1.4124(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.3801(18) . ?
C35 C37 1.394(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.381(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.4054(18) . ?
C39 C40 1.4639(18) . ?
C40 C41 1.4045(18) . ?
C40 C46 1.4164(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(2) . ?
C43 C45 1.3821(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.4023(18) . ?
C46 C47 1.4667(16) . ?
C47 C48 1.4053(16) . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C18 103.19(5) . . ?
C1 Si1 C19 108.71(6) . . ?
C1 Si1 C25 110.12(6) . . ?
C18 Si1 C19 109.74(5) . . ?
C18 Si1 C25 112.93(6) . . ?
C25 Si1 C19 111.76(6) . . ?
C35 O1 C36 117.22(12) . . ?
C43 O2 C44 117.39(11) . . ?
C4 N1 C5 118.20(12) . . ?
C4 N1 C6 120.56(11) . . ?
C6 N1 C5 119.81(12) . . ?
C13 N2 C14 120.53(11) . . ?
C13 N2 C15 119.14(12) . . ?
C14 N2 C15 118.67(12) . . ?
C2 C1 Si1 123.87(9) . . ?
C2 C1 C8 116.91(11) . . ?
C8 C1 Si1 119.10(9) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.58(12) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.49(11) . . ?
C4 C3 H3 119.8 . . ?
N1 C4 C3 120.78(11) . . ?
N1 C4 C7 121.56(12) . . ?
C3 C4 C7 117.65(11) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7 119.4 . . ?
C8 C7 C4 121.20(11) . . ?
C8 C7 H7 119.4 . . ?
C1 C8 C9 120.32(10) . . ?
C7 C8 C1 121.04(11) . . ?
C7 C8 C9 118.18(11) . . ?
C10 C9 C8 125.27(10) . . ?
C31 C9 C8 116.51(10) . . ?
C31 C9 C10 118.15(11) . . ?
C9 C10 C11 123.63(10) . . ?
C48 C10 C9 118.49(11) . . ?
C48 C10 C11 117.79(10) . . ?
C12 C11 C10 118.90(11) . . ?
C12 C11 C18 121.04(11) . . ?
C18 C11 C10 119.81(10) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.40(11) . . ?
C13 C12 H12 119.3 . . ?
N2 C13 C12 121.27(12) . . ?
N2 C13 C16 121.01(11) . . ?
C16 C13 C12 117.72(11) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16 119.9 . . ?
C17 C16 C13 120.21(11) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.79(12) . . ?
C18 C17 H17 118.6 . . ?
C11 C18 Si1 119.84(9) . . ?
C17 C18 Si1 122.99(9) . . ?
C17 C18 C11 116.66(11) . . ?
C20 C19 Si1 119.83(10) . . ?
C24 C19 Si1 122.57(10) . . ?
C24 C19 C20 117.59(12) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.35(13) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.98(14) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.91(14) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.04(14) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.13(13) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 Si1 120.06(11) . . ?
C30 C25 Si1 122.33(10) . . ?
C30 C25 C26 117.52(13) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.67(15) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.64(15) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.00(14) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.99(16) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.17(15) . . ?
C29 C30 H30 119.4 . . ?
C9 C31 H31 118.2 . . ?
C9 C31 C32 123.61(11) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 C33 120.97(11) . . ?
C31 C32 C47 118.41(11) . . ?
C47 C32 C33 120.63(11) . . ?
C34 C33 C32 121.06(11) . . ?
C34 C33 C39 119.51(11) . . ?
C39 C33 C32 119.39(11) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.86(12) . . ?
C35 C34 H34 119.1 . . ?
O1 C35 C34 115.62(12) . . ?
O1 C35 C37 125.08(12) . . ?
C34 C35 C37 119.31(13) . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37 120.3 . . ?
C38 C37 C35 119.31(12) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.69(13) . . ?
C39 C38 H38 118.7 . . ?
C33 C39 C40 120.13(11) . . ?
C38 C39 C33 117.29(12) . . ?
C38 C39 C40 122.55(12) . . ?
C41 C40 C39 121.93(12) . . ?
C41 C40 C46 117.79(12) . . ?
C46 C40 C39 120.26(11) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.50(12) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.16(12) . . ?
C43 C42 H42 120.4 . . ?
O2 C43 C42 124.69(12) . . ?
O2 C43 C45 115.42(12) . . ?
C45 C43 C42 119.89(12) . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45 119.3 . . ?
C43 C45 C46 121.44(12) . . ?
C46 C45 H45 119.3 . . ?
C40 C46 C47 119.44(11) . . ?
C45 C46 C40 119.20(11) . . ?
C45 C46 C47 121.35(11) . . ?
C32 C47 C46 120.03(11) . . ?
C48 C47 C32 117.94(11) . . ?
C48 C47 C46 122.01(11) . . ?
C10 C48 C47 123.27(11) . . ?
C10 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?

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
Si1 C1 C2 C3 175.19(10) . . . . ?
Si1 C1 C8 C7 -173.08(9) . . . . ?
Si1 C1 C8 C9 14.86(15) . . . . ?
Si1 C19 C20 C21 178.46(11) . . . . ?
Si1 C19 C24 C23 -178.48(10) . . . . ?
Si1 C25 C26 C27 177.26(12) . . . . ?
Si1 C25 C30 C29 -177.65(13) . . . . ?
O1 C35 C37 C38 -178.84(13) . . . . ?
O2 C43 C45 C46 179.22(11) . . . . ?
N1 C4 C7 C8 179.20(11) . . . . ?
N2 C13 C16 C17 175.94(12) . . . . ?
C1 Si1 C18 C11 -53.01(10) . . . . ?
C1 Si1 C18 C17 118.52(10) . . . . ?
C1 Si1 C19 C20 -54.88(12) . . . . ?
C1 Si1 C19 C24 124.16(11) . . . . ?
C1 Si1 C25 C26 -37.29(13) . . . . ?
C1 Si1 C25 C30 139.05(11) . . . . ?
C1 C2 C3 C4 -2.47(19) . . . . ?
C1 C8 C9 C10 -60.75(16) . . . . ?
C1 C8 C9 C31 116.24(13) . . . . ?
C2 C1 C8 C7 3.15(16) . . . . ?
C2 C1 C8 C9 -168.92(10) . . . . ?
C2 C3 C4 N1 -176.91(12) . . . . ?
C2 C3 C4 C7 3.41(18) . . . . ?
C3 C4 C7 C8 -1.12(17) . . . . ?
C4 C7 C8 C1 -2.20(17) . . . . ?
C4 C7 C8 C9 170.03(11) . . . . ?
C5 N1 C4 C3 -17.66(19) . . . . ?
C5 N1 C4 C7 162.01(13) . . . . ?
C6 N1 C4 C3 176.06(13) . . . . ?
C6 N1 C4 C7 -4.3(2) . . . . ?
C7 C8 C9 C10 126.96(13) . . . . ?
C7 C8 C9 C31 -56.05(15) . . . . ?
C8 C1 C2 C3 -0.84(18) . . . . ?
C8 C9 C10 C11 0.66(18) . . . . ?
C8 C9 C10 C48 177.14(11) . . . . ?
C8 C9 C31 C32 -174.59(11) . . . . ?
C9 C10 C11 C12 -124.77(13) . . . . ?
C9 C10 C11 C18 60.89(16) . . . . ?
C9 C10 C48 C47 -3.27(18) . . . . ?
C9 C31 C32 C33 177.85(11) . . . . ?
C9 C31 C32 C47 -2.39(18) . . . . ?
C10 C9 C31 C32 2.62(18) . . . . ?
C10 C11 C12 C13 -172.59(11) . . . . ?
C10 C11 C18 Si1 -17.37(15) . . . . ?
C10 C11 C18 C17 170.58(11) . . . . ?
C11 C10 C48 C47 173.42(11) . . . . ?
C11 C12 C13 N2 -177.82(12) . . . . ?
C11 C12 C13 C16 2.27(18) . . . . ?
C12 C11 C18 Si1 168.41(9) . . . . ?
C12 C11 C18 C17 -3.64(17) . . . . ?
C12 C13 C16 C17 -4.15(18) . . . . ?
C13 C16 C17 C18 2.19(19) . . . . ?
C14 N2 C13 C12 0.2(2) . . . . ?
C14 N2 C13 C16 -179.92(14) . . . . ?
C15 N2 C13 C12 -164.93(13) . . . . ?
C15 N2 C13 C16 15.0(2) . . . . ?
C16 C17 C18 Si1 -170.04(10) . . . . ?
C16 C17 C18 C11 1.74(18) . . . . ?
C18 Si1 C1 C2 -121.80(10) . . . . ?
C18 Si1 C1 C8 54.15(10) . . . . ?
C18 Si1 C19 C20 57.30(12) . . . . ?
C18 Si1 C19 C24 -123.67(11) . . . . ?
C18 Si1 C25 C26 -152.05(11) . . . . ?
C18 Si1 C25 C30 24.29(13) . . . . ?
C18 C11 C12 C13 1.69(18) . . . . ?
C19 Si1 C1 C2 -5.34(12) . . . . ?
C19 Si1 C1 C8 170.61(9) . . . . ?
C19 Si1 C18 C11 -168.73(9) . . . . ?
C19 Si1 C18 C17 2.80(12) . . . . ?
C19 Si1 C25 C26 83.64(12) . . . . ?
C19 Si1 C25 C30 -100.02(12) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C19 C24 C23 0.58(19) . . . . ?
C20 C21 C22 C23 0.3(2) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C19 -0.1(2) . . . . ?
C24 C19 C20 C21 -0.6(2) . . . . ?
C25 Si1 C1 C2 117.41(10) . . . . ?
C25 Si1 C1 C8 -66.64(10) . . . . ?
C25 Si1 C18 C11 65.86(11) . . . . ?
C25 Si1 C18 C17 -122.61(10) . . . . ?
C25 Si1 C19 C20 -176.63(10) . . . . ?
C25 Si1 C19 C24 2.40(12) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C25 C30 C29 -1.2(2) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C30 C25 C26 C27 0.8(2) . . . . ?
C31 C9 C10 C11 -176.29(11) . . . . ?
C31 C9 C10 C48 0.20(17) . . . . ?
C31 C32 C33 C34 3.45(18) . . . . ?
C31 C32 C33 C39 -178.62(11) . . . . ?
C31 C32 C47 C46 177.83(11) . . . . ?
C31 C32 C47 C48 -0.64(17) . . . . ?
C32 C33 C34 C35 176.45(12) . . . . ?
C32 C33 C39 C38 -176.57(11) . . . . ?
C32 C33 C39 C40 1.33(17) . . . . ?
C32 C47 C48 C10 3.49(18) . . . . ?
C33 C32 C47 C46 -2.41(17) . . . . ?
C33 C32 C47 C48 179.11(11) . . . . ?
C33 C34 C35 O1 -179.84(12) . . . . ?
C33 C34 C35 C37 0.2(2) . . . . ?
C33 C39 C40 C41 178.03(12) . . . . ?
C33 C39 C40 C46 -3.54(18) . . . . ?
C34 C33 C39 C38 1.39(18) . . . . ?
C34 C33 C39 C40 179.30(11) . . . . ?
C34 C35 C37 C38 1.1(2) . . . . ?
C35 C37 C38 C39 -1.2(2) . . . . ?
C36 O1 C35 C34 172.09(14) . . . . ?
C36 O1 C35 C37 -8.0(2) . . . . ?
C37 C38 C39 C33 -0.1(2) . . . . ?
C37 C38 C39 C40 -177.94(13) . . . . ?
C38 C39 C40 C41 -4.17(19) . . . . ?
C38 C39 C40 C46 174.25(12) . . . . ?
C39 C33 C34 C35 -1.48(19) . . . . ?
C39 C40 C41 C42 177.41(12) . . . . ?
C39 C40 C46 C45 -177.04(11) . . . . ?
C39 C40 C46 C47 2.75(17) . . . . ?
C40 C41 C42 C43 -0.4(2) . . . . ?
C40 C46 C47 C32 0.21(17) . . . . ?
C40 C46 C47 C48 178.61(11) . . . . ?
C41 C40 C46 C45 1.45(18) . . . . ?
C41 C40 C46 C47 -178.76(11) . . . . ?
C41 C42 C43 O2 -178.84(12) . . . . ?
C41 C42 C43 C45 1.50(19) . . . . ?
C42 C43 C45 C46 -1.09(19) . . . . ?
C43 C45 C46 C40 -0.41(18) . . . . ?
C43 C45 C46 C47 179.80(12) . . . . ?
C44 O2 C43 C42 7.86(19) . . . . ?
C44 O2 C43 C45 -172.46(12) . . . . ?
C45 C46 C47 C32 179.99(11) . . . . ?
C45 C46 C47 C48 -1.60(18) . . . . ?
C46 C40 C41 C42 -1.06(19) . . . . ?
C46 C47 C48 C10 -174.95(11) . . . . ?
C47 C32 C33 C34 -176.30(12) . . . . ?
C47 C32 C33 C39 1.63(17) . . . . ?
C48 C10 C11 C12 58.73(15) . . . . ?
C48 C10 C11 C18 -115.62(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.902
