# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20220126_hamada_autored
_database_code_depnum_ccdc_archive 'CCDC 2237529'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Moniwa'
;Osaka University
Japan
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H39 N O2 S Si'
_chemical_formula_sum            'C30 H39 N O2 S Si'
_chemical_formula_weight         505.77
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8834(16)
_cell_length_b                   10.0790(6)
_cell_length_c                   15.7187(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.762(10)
_cell_angle_gamma                90
_cell_volume                     2778.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17282
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      28.2280
_cell_measurement_theta_min      2.3210
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.57a (Rigaku Oxford Diffraction, 2023)
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    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.676
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  78.00   0.50   20.00    --  -12.00  45.00 -20.00  328
  2  ω    -78.00  60.00   0.50   20.00    --  -12.00  45.00 228.00  276
  3  ω    -73.00  60.00   0.50   20.00    --  -12.00  45.00 122.00  266
  4  ω    -73.00  60.00   0.50   20.00    --  -12.00  45.00  51.00  266
  5  ω      9.50  56.50   0.50   20.00    --  -12.00  45.00 300.00   94
  6  ω     12.00  69.50   0.50   20.00    --  -12.00  45.00 157.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0353690000
_diffrn_orient_matrix_UB_12      -0.0341117000
_diffrn_orient_matrix_UB_13      0.0139273000
_diffrn_orient_matrix_UB_21      -0.0188002000
_diffrn_orient_matrix_UB_22      -0.0571090000
_diffrn_orient_matrix_UB_23      -0.0243665000
_diffrn_orient_matrix_UB_31      0.0055223000
_diffrn_orient_matrix_UB_32      0.0230301000
_diffrn_orient_matrix_UB_33      -0.0397031000
_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              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5140
_reflns_number_total             7294
_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 1.171.43.57a (Rigaku OD, 2023)'
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.9.9.8 W9RSSI -- Oct 30 2013'
_computing_data_reduction        'CrysAlisPro 1.171.43.57a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.072
_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)+(0.0759P)²+1.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24A-C19A = C24A-C23A = C23A-C22A = C22A-C21A = C21A-C20A = C20A-C19A
 1.54 with sigma of 0.01
 C23A-C19A = C24A-C20A
 2.54 with sigma of 0.01
 C21A-C23A = C22A-C24A
 2.54 with sigma of 0.01
 C19A-C21A = C20A-C22A
 2.54 with sigma of 0.01
 Si1-C19 \\sim Si1-C19A
 with sigma of 0.01
 C19-C20 \\sim C21-C20 \\sim C22-C21 \\sim C22-C23 \\sim C24-C23 \\sim C24-C19
 with sigma of 0.01
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 Si1-C25 \\sim Si1-C25A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C25-C30 \\sim C25A-C30A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 Si1-C26 \\sim Si1-C26A
 with sigma of 0.04
 Si1-C30 \\sim Si1-C30A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C19 \\sim C22 \\sim C20 \\sim C21 \\sim C24 \\sim C23 \\sim C22A \\sim C21A
\\sim C23A \\sim C20A \\sim C24A \\sim C19A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C25 \\sim C28 \\sim C26 \\sim C30 \\sim C27 \\sim C29 \\sim C25A \\sim C28A
\\sim C26A \\sim C30A \\sim C27A \\sim C29A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C19, C22, C20, C21, C24, C23, C22A, C21A, C23A, C20A, C24A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=
 Sof(H17D)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C23A)=
 Sof(H23C)=Sof(H23D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C19A)=Sof(H19A)=1-FVAR(2)
 Sof(C19)=Sof(H19)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C26A)=Sof(H26C)=
 Sof(H26D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(C29A)=Sof(H29C)=Sof(H29D)=1-FVAR(3)
 Sof(C25)=Sof(H25)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C25(H25), C15(H15), C15A(H15A), C19(H19), C19A(H19A), C25A(H25A)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C26(H26A,H26B), C30(H30A,H30B), C27(H27A,H27B), C29(H29A,
 H29B), C17(H17A,H17B), C16(H16A,H16B), C16A(H16C,H16D), C17A(H17C,H17D),
 C22(H22A,H22B), C20(H20A,H20B), C21(H21A,H21B), C24(H24A,H24B), C23(H23A,H23B),
  C22A(H22C,H22D), C21A(H21C,H21D), C23A(H23C,H23D), C20A(H20C,H20D), C24A(H24C,
 H24D), C28A(H28C,H28D), C26A(H26C,H26D), C30A(H30C,H30D), C27A(H27C,H27D),
 C29A(H29C,H29D)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C8(H8), C14(H14), C10(H10), C3(H3), C13(H13), C12(H12),
 C11(H11)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F)
;
_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
S1 S 0.61393(3) 0.23214(5) 0.73106(3) 0.03296(14) Uani 1 1 d . . . . .
Si1 Si 0.21670(4) 0.21640(7) 0.54307(5) 0.04433(18) Uani 1 1 d D . . . .
O2 O 0.65565(9) 0.28535(17) 0.82020(10) 0.0447(4) Uani 1 1 d . . . . .
O1 O 0.63203(8) 0.10411(14) 0.70493(11) 0.0420(4) Uani 1 1 d . . . . .
N1 N 0.52378(10) 0.22634(16) 0.72437(12) 0.0327(4) Uani 1 1 d . . . . .
C5 C 0.46073(11) 0.18228(18) 0.64824(13) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.61229(11) 0.34672(18) 0.64583(13) 0.0290(4) Uani 1 1 d . . . . .
C6 C 0.39429(12) 0.23067(18) 0.65937(14) 0.0316(4) Uani 1 1 d . . . . .
C7 C 0.41933(13) 0.3088(2) 0.74242(15) 0.0358(5) Uani 1 1 d . . . . .
H7 H 0.387077 0.353804 0.767084 0.043 Uiso 1 1 calc R U . . .
C4 C 0.45863(11) 0.10915(19) 0.57132(15) 0.0335(4) Uani 1 1 d . . . . .
H4 H 0.504276 0.079393 0.565292 0.040 Uiso 1 1 calc R U . . .
C8 C 0.49576(13) 0.3069(2) 0.77877(15) 0.0365(5) Uani 1 1 d . . . . .
H8 H 0.526399 0.352585 0.832729 0.044 Uiso 1 1 calc R U . . .
C14 C 0.62869(13) 0.3039(2) 0.57091(15) 0.0382(5) Uani 1 1 d . . . . .
H14 H 0.640766 0.213593 0.565516 0.046 Uiso 1 1 calc R U . . .
C10 C 0.59481(13) 0.4790(2) 0.65479(15) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.583888 0.507188 0.706296 0.046 Uiso 1 1 calc R U . . .
C3 C 0.38804(12) 0.0816(2) 0.50447(16) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.384626 0.033382 0.451174 0.047 Uiso 1 1 calc R U . . .
C1 C 0.32326(12) 0.2001(2) 0.59168(16) 0.0369(5) Uani 1 1 d . . . . .
C13 C 0.62711(14) 0.3957(3) 0.50413(16) 0.0457(6) Uani 1 1 d . . . . .
H13 H 0.638113 0.368097 0.452546 0.055 Uiso 1 1 calc R U . . .
C12 C 0.60950(15) 0.5273(2) 0.51276(17) 0.0488(6) Uani 1 1 d . . . . .
H12 H 0.608368 0.589479 0.466867 0.059 Uiso 1 1 calc R U . . .
C11 C 0.59356(15) 0.5688(2) 0.58756(18) 0.0488(6) Uani 1 1 d . . . . .
H11 H 0.581711 0.659269 0.592882 0.059 Uiso 1 1 calc R U . . .
C2 C 0.32151(12) 0.1256(2) 0.51597(17) 0.0438(5) Uani 1 1 d . . . . .
C25 C 0.1802(7) 0.3926(9) 0.5115(9) 0.041(2) Uani 0.53(2) 1 d D U P A 1
H25 H 0.204018 0.427280 0.468782 0.050 Uiso 0.53(2) 1 calc R U P A 1
C28 C 0.0970(8) 0.6364(16) 0.5088(12) 0.051(2) Uani 0.53(2) 1 d D U P A 1
H28A H 0.067869 0.624419 0.549253 0.061 Uiso 0.53(2) 1 calc R U P A 1
H28B H 0.086233 0.727215 0.483325 0.061 Uiso 0.53(2) 1 calc R U P A 1
C26 C 0.2048(6) 0.4852(9) 0.5949(7) 0.0390(16) Uani 0.53(2) 1 d D U P A 1
H26A H 0.181410 0.454388 0.638312 0.047 Uiso 0.53(2) 1 calc R U P A 1
H26B H 0.260860 0.480323 0.626491 0.047 Uiso 0.53(2) 1 calc R U P A 1
C30 C 0.0923(6) 0.3981(11) 0.4595(8) 0.0456(19) Uani 0.53(2) 1 d D U P A 1
H30A H 0.077977 0.340273 0.404756 0.055 Uiso 0.53(2) 1 calc R U P A 1
H30B H 0.066674 0.363899 0.499687 0.055 Uiso 0.53(2) 1 calc R U P A 1
C27 C 0.1817(5) 0.6296(9) 0.5688(8) 0.0442(16) Uani 0.53(2) 1 d D U P A 1
H27A H 0.191775 0.683136 0.624934 0.053 Uiso 0.53(2) 1 calc R U P A 1
H27B H 0.212257 0.666770 0.535161 0.053 Uiso 0.53(2) 1 calc R U P A 1
C29 C 0.0651(6) 0.5399(11) 0.4297(8) 0.0538(19) Uani 0.53(2) 1 d D U P A 1
H29A H 0.081487 0.566946 0.379329 0.065 Uiso 0.53(2) 1 calc R U P A 1
H29B H 0.008673 0.542544 0.406410 0.065 Uiso 0.53(2) 1 calc R U P A 1
C15 C 0.2366(2) 0.0920(5) 0.4625(3) 0.0365(10) Uani 0.642(6) 1 d . . P A 1
H15 H 0.223615 -0.001135 0.473210 0.044 Uiso 0.642(6) 1 calc R U P A 1
C17 C 0.1302(3) 0.0802(6) 0.3029(3) 0.0448(11) Uani 0.642(6) 1 d . . P A 1
H17A H 0.095546 0.111955 0.332762 0.054 Uiso 0.642(6) 1 calc R U P A 1
H17B H 0.113815 0.121262 0.241366 0.054 Uiso 0.642(6) 1 calc R U P A 1
C16 C 0.21169(19) 0.1254(4) 0.3595(3) 0.0406(10) Uani 0.642(6) 1 d . . P A 1
H16A H 0.215260 0.222560 0.352540 0.049 Uiso 0.642(6) 1 calc R U P A 1
H16B H 0.247340 0.082521 0.335058 0.049 Uiso 0.642(6) 1 calc R U P A 1
C18 C 0.1231(4) -0.0697(6) 0.2923(5) 0.0587(15) Uani 0.642(6) 1 d . . P A 1
H18A H 0.071356 -0.092637 0.250695 0.088 Uiso 0.642(6) 1 calc R U P A 1
H18B H 0.133148 -0.110470 0.352255 0.088 Uiso 0.642(6) 1 calc R U P A 1
H18C H 0.160034 -0.102696 0.267066 0.088 Uiso 0.642(6) 1 calc R U P A 1
C15A C 0.2397(4) 0.1407(9) 0.4362(6) 0.0379(18) Uani 0.358(6) 1 d . . P A 2
H15A H 0.239061 0.210237 0.390559 0.046 Uiso 0.358(6) 1 calc R U P A 2
C16A C 0.2080(4) 0.0097(7) 0.3915(5) 0.052(2) Uani 0.358(6) 1 d . . P A 2
H16C H 0.209996 -0.055019 0.439694 0.062 Uiso 0.358(6) 1 calc R U P A 2
H16D H 0.240927 -0.024363 0.359828 0.062 Uiso 0.358(6) 1 calc R U P A 2
C17A C 0.1265(5) 0.0187(11) 0.3229(6) 0.047(2) Uani 0.358(6) 1 d . . P A 2
H17C H 0.093293 0.052236 0.354210 0.056 Uiso 0.358(6) 1 calc R U P A 2
H17D H 0.124267 0.082788 0.274216 0.056 Uiso 0.358(6) 1 calc R U P A 2
C18A C 0.0972(7) -0.1134(13) 0.2801(8) 0.061(3) Uani 0.358(6) 1 d . . P A 2
H18D H 0.043065 -0.105629 0.241559 0.092 Uiso 0.358(6) 1 calc R U P A 2
H18E H 0.103661 -0.179064 0.328360 0.092 Uiso 0.358(6) 1 calc R U P A 2
H18F H 0.125900 -0.141563 0.242497 0.092 Uiso 0.358(6) 1 calc R U P A 2
C19 C 0.16860(17) 0.1398(3) 0.6178(3) 0.0523(9) Uani 0.823(3) 1 d D U P A 1
H19 H 0.173040 0.209005 0.665078 0.063 Uiso 0.823(3) 1 calc R U P A 1
C22 C 0.08776(19) -0.0680(4) 0.6811(3) 0.0664(9) Uani 0.823(3) 1 d D U P A 1
H22A H 0.082412 -0.137925 0.634917 0.080 Uiso 0.823(3) 1 calc R U P A 1
H22B H 0.064111 -0.100613 0.723801 0.080 Uiso 0.823(3) 1 calc R U P A 1
C20 C 0.2086(2) 0.0220(4) 0.6716(3) 0.0776(11) Uani 0.823(3) 1 d D U P A 1
H20A H 0.261224 0.048328 0.710180 0.093 Uiso 0.823(3) 1 calc R U P A 1
H20B H 0.212060 -0.046742 0.628356 0.093 Uiso 0.823(3) 1 calc R U P A 1
C21 C 0.1711(2) -0.0396(5) 0.7333(3) 0.0822(13) Uani 0.823(3) 1 d D U P A 1
H21A H 0.197692 -0.123254 0.759760 0.099 Uiso 0.823(3) 1 calc R U P A 1
H21B H 0.176424 0.021767 0.784511 0.099 Uiso 0.823(3) 1 calc R U P A 1
C24 C 0.0848(2) 0.1148(6) 0.5732(4) 0.1111(16) Uani 0.823(3) 1 d D U P A 1
H24A H 0.075938 0.054876 0.520326 0.133 Uiso 0.823(3) 1 calc R U P A 1
H24B H 0.059103 0.199935 0.549101 0.133 Uiso 0.823(3) 1 calc R U P A 1
C23 C 0.0481(3) 0.0545(6) 0.6348(4) 0.1127(17) Uani 0.823(3) 1 d D U P A 1
H23A H 0.048608 0.120331 0.681727 0.135 Uiso 0.823(3) 1 calc R U P A 1
H23B H -0.005752 0.033074 0.597867 0.135 Uiso 0.823(3) 1 calc R U P A 1
C22A C 0.1495(12) -0.0254(15) 0.7451(11) 0.077(3) Uani 0.177(3) 1 d D U P A 2
H22C H 0.203948 -0.021534 0.785794 0.093 Uiso 0.177(3) 1 calc R U P A 2
H22D H 0.121865 -0.076011 0.777065 0.093 Uiso 0.177(3) 1 calc R U P A 2
C21A C 0.1419(11) -0.0975(12) 0.6560(11) 0.081(3) Uani 0.177(3) 1 d D U P A 2
H21C H 0.087322 -0.108147 0.617313 0.098 Uiso 0.177(3) 1 calc R U P A 2
H21D H 0.164915 -0.186930 0.670583 0.098 Uiso 0.177(3) 1 calc R U P A 2
C23A C 0.1172(10) 0.1164(15) 0.7261(11) 0.086(3) Uani 0.177(3) 1 d D U P A 2
H23C H 0.125246 0.161626 0.784842 0.103 Uiso 0.177(3) 1 calc R U P A 2
H23D H 0.061625 0.112487 0.690442 0.103 Uiso 0.177(3) 1 calc R U P A 2
C20A C 0.1822(10) -0.0184(14) 0.6028(11) 0.074(3) Uani 0.177(3) 1 d D U P A 2
H20C H 0.237853 -0.017379 0.638257 0.089 Uiso 0.177(3) 1 calc R U P A 2
H20D H 0.173308 -0.062489 0.543401 0.089 Uiso 0.177(3) 1 calc R U P A 2
C24A C 0.1565(10) 0.1961(12) 0.6721(12) 0.085(3) Uani 0.177(3) 1 d D U P A 2
H24C H 0.131497 0.283730 0.655309 0.102 Uiso 0.177(3) 1 calc R U P A 2
H24D H 0.210578 0.211236 0.711427 0.102 Uiso 0.177(3) 1 calc R U P A 2
C19A C 0.1525(9) 0.1236(14) 0.5858(11) 0.082(3) Uani 0.177(3) 1 d D U P A 2
H19A H 0.099184 0.125080 0.539497 0.099 Uiso 0.177(3) 1 calc R U P A 2
C25A C 0.1862(8) 0.3898(10) 0.4989(10) 0.0382(19) Uani 0.47(2) 1 d D U P A 2
H25A H 0.213590 0.410199 0.456837 0.046 Uiso 0.47(2) 1 calc R U P A 2
C28A C 0.1014(9) 0.6457(18) 0.4998(13) 0.051(2) Uani 0.47(2) 1 d D U P A 2
H28C H 0.077284 0.614326 0.542408 0.061 Uiso 0.47(2) 1 calc R U P A 2
H28D H 0.085880 0.738597 0.482143 0.061 Uiso 0.47(2) 1 calc R U P A 2
C26A C 0.2132(7) 0.4915(11) 0.5742(9) 0.047(2) Uani 0.47(2) 1 d D U P A 2
H26C H 0.269612 0.489336 0.601595 0.056 Uiso 0.47(2) 1 calc R U P A 2
H26D H 0.193832 0.467400 0.622625 0.056 Uiso 0.47(2) 1 calc R U P A 2
C30A C 0.1024(7) 0.4121(11) 0.4431(8) 0.0418(19) Uani 0.47(2) 1 d D U P A 2
H30C H 0.072111 0.378978 0.478316 0.050 Uiso 0.47(2) 1 calc R U P A 2
H30D H 0.087972 0.359284 0.386038 0.050 Uiso 0.47(2) 1 calc R U P A 2
C27A C 0.1876(7) 0.6321(11) 0.5418(11) 0.055(2) Uani 0.47(2) 1 d D U P A 2
H27C H 0.207883 0.693519 0.594450 0.066 Uiso 0.47(2) 1 calc R U P A 2
H27D H 0.209343 0.658338 0.495856 0.066 Uiso 0.47(2) 1 calc R U P A 2
C29A C 0.0816(7) 0.5579(12) 0.4178(8) 0.0482(19) Uani 0.47(2) 1 d D U P A 2
H29C H 0.108831 0.589458 0.378588 0.058 Uiso 0.47(2) 1 calc R U P A 2
H29D H 0.026196 0.564494 0.381840 0.058 Uiso 0.47(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4329(16) . ?
S1 O1 1.4334(16) . ?
S1 N1 1.6672(18) . ?
S1 C9 1.7603(19) . ?
Si1 C1 1.876(2) . ?
Si1 C2 2.358(2) . ?
Si1 C25 1.903(9) . ?
Si1 C15 1.916(5) . ?
Si1 C15A 2.033(9) . ?
Si1 C19 1.895(3) . ?
Si1 C19A 1.844(9) . ?
Si1 C25A 1.889(10) . ?
N1 C5 1.411(3) . ?
N1 C8 1.416(3) . ?
C5 C6 1.416(3) . ?
C5 C4 1.404(3) . ?
C9 C14 1.393(3) . ?
C9 C10 1.393(3) . ?
C6 C7 1.445(3) . ?
C6 C1 1.403(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.341(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(3) . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.406(3) . ?
C1 C2 1.397(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C2 C15 1.547(5) . ?
C2 C15A 1.596(8) . ?
C25 H25 1.0000 . ?
C25 C26 1.534(9) . ?
C25 C30 1.555(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.527(9) . ?
C28 C29 1.516(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.532(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.532(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.546(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.534(6) . ?
C17 C18 1.521(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.512(11) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.520(10) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.501(12) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.490(4) . ?
C19 C24 1.495(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.509(5) . ?
C22 C23 1.486(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.512(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C21A 1.537(9) . ?
C22A C23A 1.539(9) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C20A 1.544(9) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.545(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C19A 1.525(9) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C19A 1.517(9) . ?
C19A H19A 1.0000 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.505(10) . ?
C25A C30A 1.515(10) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C27A 1.520(11) . ?
C28A C29A 1.492(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.522(10) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C29A 1.535(9) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?

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
O2 S1 O1 120.94(10) . . ?
O2 S1 N1 104.66(10) . . ?
O2 S1 C9 110.29(9) . . ?
O1 S1 N1 107.26(9) . . ?
O1 S1 C9 108.14(10) . . ?
N1 S1 C9 104.21(9) . . ?
C1 Si1 C2 36.32(9) . . ?
C1 Si1 C25 114.7(4) . . ?
C1 Si1 C15 76.62(15) . . ?
C1 Si1 C15A 77.2(2) . . ?
C1 Si1 C19 113.57(12) . . ?
C1 Si1 C25A 111.4(5) . . ?
C25 Si1 C2 124.2(5) . . ?
C25 Si1 C15 125.4(5) . . ?
C15 Si1 C2 40.83(14) . . ?
C15A Si1 C2 41.8(2) . . ?
C19 Si1 C2 125.51(12) . . ?
C19 Si1 C25 109.3(5) . . ?
C19 Si1 C15 113.54(19) . . ?
C19A Si1 C1 123.9(5) . . ?
C19A Si1 C2 125.3(5) . . ?
C19A Si1 C15A 118.8(6) . . ?
C19A Si1 C25A 116.8(7) . . ?
C25A Si1 C2 117.0(5) . . ?
C25A Si1 C15A 99.9(6) . . ?
C5 N1 S1 125.83(14) . . ?
C5 N1 C8 107.81(17) . . ?
C8 N1 S1 122.90(15) . . ?
N1 C5 C6 107.13(17) . . ?
C4 C5 N1 129.88(18) . . ?
C4 C5 C6 122.94(18) . . ?
C14 C9 S1 119.58(15) . . ?
C10 C9 S1 119.27(16) . . ?
C10 C9 C14 121.15(19) . . ?
C5 C6 C7 106.92(18) . . ?
C1 C6 C5 118.19(19) . . ?
C1 C6 C7 134.85(19) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 C6 108.49(18) . . ?
C8 C7 H7 125.8 . . ?
C5 C4 H4 121.0 . . ?
C3 C4 C5 118.06(18) . . ?
C3 C4 H4 121.0 . . ?
N1 C8 H8 125.2 . . ?
C7 C8 N1 109.56(19) . . ?
C7 C8 H8 125.2 . . ?
C9 C14 H14 120.6 . . ?
C13 C14 C9 118.9(2) . . ?
C13 C14 H14 120.6 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C6 C1 Si1 150.36(17) . . ?
C2 C1 Si1 90.98(15) . . ?
C2 C1 C6 118.56(19) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C3 C2 Si1 174.59(18) . . ?
C3 C2 C15 131.1(3) . . ?
C3 C2 C15A 125.5(4) . . ?
C1 C2 Si1 52.70(11) . . ?
C1 C2 C3 122.6(2) . . ?
C1 C2 C15 105.8(2) . . ?
C1 C2 C15A 109.1(3) . . ?
C15 C2 Si1 54.03(19) . . ?
C15A C2 Si1 58.1(3) . . ?
Si1 C25 H25 107.0 . . ?
C26 C25 Si1 112.3(7) . . ?
C26 C25 H25 107.0 . . ?
C26 C25 C30 110.7(8) . . ?
C30 C25 Si1 112.5(8) . . ?
C30 C25 H25 107.0 . . ?
H28A C28 H28B 107.0 . . ?
C27 C28 H28A 107.6 . . ?
C27 C28 H28B 107.6 . . ?
C29 C28 H28A 107.6 . . ?
C29 C28 H28B 107.6 . . ?
C29 C28 C27 119.0(9) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.6(6) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C30 H30A 109.3 . . ?
C25 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 C25 111.5(7) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C28 C27 C26 109.7(8) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C29 C30 111.2(8) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
Si1 C15 H15 112.5 . . ?
C2 C15 Si1 85.1(2) . . ?
C2 C15 H15 112.5 . . ?
C16 C15 Si1 119.4(3) . . ?
C16 C15 C2 111.9(3) . . ?
C16 C15 H15 112.5 . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C18 C17 C16 112.9(5) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 C15 113.1(3) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C15A H15A 112.4 . . ?
C2 C15A Si1 80.1(4) . . ?
C2 C15A H15A 112.4 . . ?
C16A C15A Si1 122.9(7) . . ?
C16A C15A C2 112.5(6) . . ?
C16A C15A H15A 112.4 . . ?
C15A C16A H16C 108.9 . . ?
C15A C16A H16D 108.9 . . ?
C15A C16A C17A 113.6(7) . . ?
H16C C16A H16D 107.7 . . ?
C17A C16A H16C 108.9 . . ?
C17A C16A H16D 108.9 . . ?
C16A C17A H17C 109.2 . . ?
C16A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
C18A C17A C16A 111.9(8) . . ?
C18A C17A H17C 109.2 . . ?
C18A C17A H17D 109.2 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Si1 C19 H19 104.4 . . ?
C20 C19 Si1 114.7(2) . . ?
C20 C19 H19 104.4 . . ?
C20 C19 C24 110.9(3) . . ?
C24 C19 Si1 116.4(3) . . ?
C24 C19 H19 104.4 . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C23 C22 C21 110.1(4) . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C19 C20 C21 115.4(3) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C22 C21 C20 111.5(3) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C19 C24 H24A 108.5 . . ?
C19 C24 H24B 108.5 . . ?
C19 C24 C23 115.1(4) . . ?
H24A C24 H24B 107.5 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C22 C23 C24 112.3(4) . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
H22C C22A H22D 108.0 . . ?
C21A C22A H22C 109.3 . . ?
C21A C22A H22D 109.3 . . ?
C21A C22A C23A 111.5(8) . . ?
C23A C22A H22C 109.3 . . ?
C23A C22A H22D 109.3 . . ?
C22A C21A H21C 109.5 . . ?
C22A C21A H21D 109.5 . . ?
C22A C21A C20A 110.6(8) . . ?
H21C C21A H21D 108.1 . . ?
C20A C21A H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C22A C23A H23C 109.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A C24A 110.7(8) . . ?
H23C C23A H23D 108.1 . . ?
C24A C23A H23C 109.5 . . ?
C24A C23A H23D 109.5 . . ?
C21A C20A H20C 109.5 . . ?
C21A C20A H20D 109.5 . . ?
H20C C20A H20D 108.1 . . ?
C19A C20A C21A 110.8(7) . . ?
C19A C20A H20C 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C23A C24A H24C 109.3 . . ?
C23A C24A H24D 109.3 . . ?
H24C C24A H24D 108.0 . . ?
C19A C24A C23A 111.4(8) . . ?
C19A C24A H24C 109.3 . . ?
C19A C24A H24D 109.3 . . ?
Si1 C19A H19A 110.3 . . ?
C20A C19A Si1 106.9(9) . . ?
C20A C19A H19A 110.3 . . ?
C24A C19A Si1 105.0(10) . . ?
C24A C19A C20A 113.8(9) . . ?
C24A C19A H19A 110.3 . . ?
Si1 C25A H25A 105.8 . . ?
C26A C25A Si1 111.9(8) . . ?
C26A C25A H25A 105.8 . . ?
C26A C25A C30A 109.3(8) . . ?
C30A C25A Si1 117.4(9) . . ?
C30A C25A H25A 105.8 . . ?
H28C C28A H28D 109.3 . . ?
C27A C28A H28C 111.4 . . ?
C27A C28A H28D 111.4 . . ?
C29A C28A H28C 111.4 . . ?
C29A C28A H28D 111.4 . . ?
C29A C28A C27A 101.9(12) . . ?
C25A C26A H26C 108.9 . . ?
C25A C26A H26D 108.9 . . ?
C25A C26A C27A 113.5(7) . . ?
H26C C26A H26D 107.7 . . ?
C27A C26A H26C 108.9 . . ?
C27A C26A H26D 108.9 . . ?
C25A C30A H30C 108.8 . . ?
C25A C30A H30D 108.8 . . ?
C25A C30A C29A 113.8(8) . . ?
H30C C30A H30D 107.7 . . ?
C29A C30A H30C 108.8 . . ?
C29A C30A H30D 108.8 . . ?
C28A C27A C26A 112.7(9) . . ?
C28A C27A H27C 109.1 . . ?
C28A C27A H27D 109.1 . . ?
C26A C27A H27C 109.1 . . ?
C26A C27A H27D 109.1 . . ?
H27C C27A H27D 107.8 . . ?
C28A C29A C30A 112.7(9) . . ?
C28A C29A H29C 109.1 . . ?
C28A C29A H29D 109.1 . . ?
C30A C29A H29C 109.1 . . ?
C30A C29A H29D 109.1 . . ?
H29C C29A H29D 107.8 . . ?

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
S1 N1 C5 C6 -162.37(14) . . . . ?
S1 N1 C5 C4 15.2(3) . . . . ?
S1 N1 C8 C7 163.09(15) . . . . ?
S1 C9 C14 C13 179.96(17) . . . . ?
S1 C9 C10 C11 -179.99(18) . . . . ?
Si1 C1 C2 C3 176.7(2) . . . . ?
Si1 C1 C2 C15 -10.4(3) . . . . ?
Si1 C1 C2 C15A 14.6(4) . . . . ?
Si1 C2 C15 C16 119.8(4) . . . . ?
Si1 C2 C15A C16A -121.7(8) . . . . ?
Si1 C25 C26 C27 174.9(7) . . . . ?
Si1 C25 C30 C29 -176.5(7) . . . . ?
Si1 C15 C16 C17 -88.9(4) . . . . ?
Si1 C15A C16A C17A 80.7(9) . . . . ?
Si1 C19 C20 C21 179.1(3) . . . . ?
Si1 C19 C24 C23 -179.6(4) . . . . ?
Si1 C25A C26A C27A -178.2(8) . . . . ?
Si1 C25A C30A C29A 174.5(8) . . . . ?
O2 S1 N1 C5 179.09(16) . . . . ?
O2 S1 N1 C8 22.69(18) . . . . ?
O2 S1 C9 C14 133.13(17) . . . . ?
O2 S1 C9 C10 -46.6(2) . . . . ?
O1 S1 N1 C5 -51.28(18) . . . . ?
O1 S1 N1 C8 152.31(16) . . . . ?
O1 S1 C9 C14 -1.14(19) . . . . ?
O1 S1 C9 C10 179.09(16) . . . . ?
N1 S1 C9 C14 -115.03(17) . . . . ?
N1 S1 C9 C10 65.19(18) . . . . ?
N1 C5 C6 C7 2.0(2) . . . . ?
N1 C5 C6 C1 179.88(17) . . . . ?
N1 C5 C4 C3 -178.34(19) . . . . ?
C5 N1 C8 C7 3.0(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C5 C6 C1 Si1 -176.1(3) . . . . ?
C5 C6 C1 C2 -1.1(3) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C9 S1 N1 C5 63.24(17) . . . . ?
C9 S1 N1 C8 -93.17(17) . . . . ?
C9 C14 C13 C12 0.1(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C6 C5 C4 C3 -1.2(3) . . . . ?
C6 C7 C8 N1 -1.7(2) . . . . ?
C6 C1 C2 Si1 -177.6(2) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C6 C1 C2 C15 172.0(3) . . . . ?
C6 C1 C2 C15A -162.9(4) . . . . ?
C7 C6 C1 Si1 1.0(5) . . . . ?
C7 C6 C1 C2 176.0(2) . . . . ?
C4 C5 C6 C7 -175.74(18) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C4 C3 C2 C1 1.8(4) . . . . ?
C4 C3 C2 C15 -169.0(3) . . . . ?
C4 C3 C2 C15A 161.0(5) . . . . ?
C8 N1 C5 C6 -3.0(2) . . . . ?
C8 N1 C5 C4 174.48(19) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C14 C13 C12 C11 0.2(4) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C3 C2 C15 Si1 -177.7(3) . . . . ?
C3 C2 C15 C16 -57.9(5) . . . . ?
C3 C2 C15A Si1 -175.1(2) . . . . ?
C3 C2 C15A C16A 63.2(9) . . . . ?
C1 Si1 C19 C20 -31.6(4) . . . . ?
C1 Si1 C19 C24 -163.5(3) . . . . ?
C1 Si1 C19A C20A -42.5(12) . . . . ?
C1 Si1 C19A C24A 78.7(10) . . . . ?
C1 Si1 C25A C26A -62.7(10) . . . . ?
C1 Si1 C25A C30A 169.7(7) . . . . ?
C1 C6 C7 C8 -177.5(2) . . . . ?
C1 C2 C15 Si1 10.3(2) . . . . ?
C1 C2 C15 C16 130.1(3) . . . . ?
C1 C2 C15A Si1 -13.7(4) . . . . ?
C1 C2 C15A C16A -135.4(6) . . . . ?
C13 C12 C11 C10 -0.2(4) . . . . ?
C2 Si1 C1 C6 175.6(4) . . . . ?
C2 Si1 C19 C20 8.2(4) . . . . ?
C2 Si1 C19 C24 -123.7(3) . . . . ?
C2 Si1 C19A C20A 2.0(13) . . . . ?
C2 Si1 C19A C24A 123.2(9) . . . . ?
C2 Si1 C25A C26A -102.2(9) . . . . ?
C2 Si1 C25A C30A 130.2(8) . . . . ?
C2 C15 C16 C17 174.1(4) . . . . ?
C2 C15A C16A C17A 173.4(7) . . . . ?
C25 Si1 C1 C6 60.9(6) . . . . ?
C25 Si1 C1 C2 -114.8(5) . . . . ?
C25 Si1 C19 C20 -161.1(5) . . . . ?
C25 Si1 C19 C24 67.0(5) . . . . ?
C25 C26 C27 C28 51.1(11) . . . . ?
C25 C30 C29 C28 -49.6(11) . . . . ?
C26 C25 C30 C29 56.9(10) . . . . ?
C30 C25 C26 C27 -58.4(11) . . . . ?
C27 C28 C29 C30 46.5(17) . . . . ?
C29 C28 C27 C26 -46.6(17) . . . . ?
C15 Si1 C1 C6 -176.0(4) . . . . ?
C15 Si1 C1 C2 8.3(2) . . . . ?
C15 Si1 C19 C20 53.5(4) . . . . ?
C15 Si1 C19 C24 -78.4(4) . . . . ?
C18 C17 C16 C15 -71.1(5) . . . . ?
C15A Si1 C1 C6 164.6(5) . . . . ?
C15A Si1 C1 C2 -11.1(3) . . . . ?
C15A Si1 C19A C20A 51.2(12) . . . . ?
C15A Si1 C19A C24A 172.4(8) . . . . ?
C15A Si1 C25A C26A -142.7(9) . . . . ?
C15A Si1 C25A C30A 89.7(9) . . . . ?
C15A C16A C17A C18A -179.9(9) . . . . ?
C19 Si1 C1 C6 -65.9(4) . . . . ?
C19 Si1 C1 C2 118.45(18) . . . . ?
C19 C20 C21 C22 51.7(6) . . . . ?
C19 C24 C23 C22 -53.0(7) . . . . ?
C20 C19 C24 C23 46.8(7) . . . . ?
C21 C22 C23 C24 55.5(6) . . . . ?
C24 C19 C20 C21 -46.5(6) . . . . ?
C23 C22 C21 C20 -54.5(6) . . . . ?
C22A C21A C20A C19A -54.7(16) . . . . ?
C22A C23A C24A C19A 53.5(16) . . . . ?
C21A C22A C23A C24A -56.3(17) . . . . ?
C21A C20A C19A Si1 169.1(12) . . . . ?
C21A C20A C19A C24A 53.6(16) . . . . ?
C23A C22A C21A C20A 57.1(16) . . . . ?
C23A C24A C19A Si1 -169.7(11) . . . . ?
C23A C24A C19A C20A -53.2(16) . . . . ?
C19A Si1 C1 C6 -79.2(7) . . . . ?
C19A Si1 C1 C2 105.2(7) . . . . ?
C19A Si1 C25A C26A 87.8(11) . . . . ?
C19A Si1 C25A C30A -39.8(12) . . . . ?
C25A Si1 C1 C6 68.8(6) . . . . ?
C25A Si1 C1 C2 -106.9(5) . . . . ?
C25A Si1 C19A C20A 171.1(9) . . . . ?
C25A Si1 C19A C24A -67.7(11) . . . . ?
C25A C26A C27A C28A 59.5(13) . . . . ?
C25A C30A C29A C28A -58.5(12) . . . . ?
C26A C25A C30A C29A 45.7(12) . . . . ?
C30A C25A C26A C27A -46.3(13) . . . . ?
C27A C28A C29A C30A 63.1(15) . . . . ?
C29A C28A C27A C26A -64.0(15) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_nh0116
_database_code_depnum_ccdc_archive 'CCDC 2237532'
loop_
_audit_author_name
_audit_author_address
'Donghyeon Lee'
;Osaka University
Japan
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 O Si'
_chemical_formula_sum            'C30 H42 O Si'
_chemical_formula_weight         446.72

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'
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'

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

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

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

_cell_length_a                   9.9322(13)
_cell_length_b                   10.0147(10)
_cell_length_c                   13.5979(14)
_cell_angle_alpha                72.762(7)
_cell_angle_beta                 87.903(8)
_cell_angle_gamma                82.672(7)
_cell_volume                     1281.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3993
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            23983
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5819
_reflns_number_gt                4939
_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       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         5819
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Si01 Si 0.58472(3) 0.27636(3) 0.77963(2) 0.01248(11) Uani 1 1 d . . . . .
O002 O 0.51031(7) 0.39630(8) 0.67870(6) 0.01538(18) Uani 1 1 d . . . . .
C003 C 0.26889(11) 0.45180(11) 0.64243(8) 0.0143(2) Uani 1 1 d . . . . .
C004 C 0.33035(11) 0.21232(12) 0.87561(9) 0.0159(2) Uani 1 1 d . . . . .
H34 H 0.357075 0.211805 0.945168 0.019 Uiso 1 1 calc R U . . .
H35 H 0.304565 0.311629 0.834934 0.019 Uiso 1 1 calc R U . . .
C005 C 0.41877(10) 0.11388(12) 0.72798(9) 0.0141(2) Uani 1 1 d . . . . .
C006 C 0.40358(10) 0.37272(11) 0.61985(9) 0.0139(2) Uani 1 1 d . . . . .
H42 H 0.424794 0.417205 0.545771 0.017 Uiso 1 1 calc R U . . .
C007 C 0.14466(11) 0.41340(12) 0.62325(9) 0.0181(2) Uani 1 1 d . . . . .
H7 H 0.142843 0.335765 0.596895 0.022 Uiso 1 1 calc R U . . .
C008 C 0.39500(10) 0.21779(12) 0.63212(9) 0.0139(2) Uani 1 1 d . . . . .
C009 C 0.26869(11) 0.56609(12) 0.68064(9) 0.0178(2) Uani 1 1 d . . . . .
H8 H 0.352493 0.593951 0.693809 0.021 Uiso 1 1 calc R U . . .
C00A C 0.74913(10) 0.18970(11) 0.73891(8) 0.0142(2) Uani 1 1 d . . . . .
H12 H 0.823686 0.236600 0.756996 0.017 Uiso 1 1 calc R U . . .
C00B C 0.41157(11) -0.02705(12) 0.73413(9) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.430015 -0.097927 0.797876 0.022 Uiso 1 1 calc R U . . .
C00C C 0.61435(11) 0.36989(12) 0.87610(9) 0.0149(2) Uani 1 1 d . . . . .
H13 H 0.523546 0.409933 0.895843 0.018 Uiso 1 1 calc R U . . .
C00D C 0.45493(11) 0.14998(12) 0.82381(8) 0.0143(2) Uani 1 1 d . . . . .
H36 H 0.498543 0.062487 0.874701 0.017 Uiso 1 1 calc R U . . .
C00E C 0.14702(12) 0.64043(12) 0.69991(9) 0.0208(3) Uani 1 1 d . . . . .
H9 H 0.148519 0.718210 0.726159 0.025 Uiso 1 1 calc R U . . .
C00F C 0.36314(11) 0.17843(12) 0.54510(9) 0.0168(2) Uani 1 1 d . . . . .
C00G C 0.77998(12) 0.03118(12) 0.79641(9) 0.0197(3) Uani 1 1 d . . . . .
H14 H 0.779460 0.017994 0.871510 0.024 Uiso 1 1 calc R U . . .
H15 H 0.707674 -0.019257 0.781100 0.024 Uiso 1 1 calc R U . . .
C00H C 0.02273(12) 0.48795(13) 0.64241(10) 0.0209(3) Uani 1 1 d . . . . .
H10 H -0.061293 0.460782 0.628963 0.025 Uiso 1 1 calc R U . . .
C00I C 0.75822(12) 0.21204(13) 0.62202(9) 0.0195(3) Uani 1 1 d . . . . .
H16 H 0.684438 0.168883 0.600568 0.023 Uiso 1 1 calc R U . . .
H17 H 0.744959 0.314277 0.585722 0.023 Uiso 1 1 calc R U . . .
C00J C 0.02391(12) 0.60119(13) 0.68088(9) 0.0206(3) Uani 1 1 d . . . . .
H11 H -0.058975 0.651637 0.694152 0.025 Uiso 1 1 calc R U . . .
C00K C 0.68042(11) 0.26566(12) 0.97442(9) 0.0179(2) Uani 1 1 d . . . . .
H18 H 0.619488 0.193117 1.004696 0.021 Uiso 1 1 calc R U . . .
H19 H 0.766600 0.217478 0.955869 0.021 Uiso 1 1 calc R U . . .
C00L C 0.34218(13) 0.28426(14) 0.43984(9) 0.0228(3) Uani 1 1 d . . . . .
H1 H 0.323239 0.235893 0.389825 0.034 Uiso 1 1 calc R U . . .
H2 H 0.424350 0.330385 0.419286 0.034 Uiso 1 1 calc R U . . .
H3 H 0.265369 0.355172 0.442110 0.034 Uiso 1 1 calc R U . . .
C00M C 0.20691(11) 0.13318(13) 0.88542(10) 0.0211(3) Uani 1 1 d . . . . .
H37 H 0.230417 0.035336 0.929760 0.025 Uiso 1 1 calc R U . . .
H38 H 0.182602 0.129049 0.816508 0.025 Uiso 1 1 calc R U . . .
C00N C 0.37814(12) -0.06492(13) 0.64917(10) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.372032 -0.160844 0.654952 0.027 Uiso 1 1 calc R U . . .
C00O C 0.91765(12) -0.03260(13) 0.76560(10) 0.0227(3) Uani 1 1 d . . . . .
H20 H 0.990996 0.010280 0.787892 0.027 Uiso 1 1 calc R U . . .
H21 H 0.930992 -0.135094 0.801012 0.027 Uiso 1 1 calc R U . . .
C00P C 0.69903(13) 0.49324(13) 0.83367(9) 0.0229(3) Uani 1 1 d . . . . .
H22 H 0.786978 0.457818 0.808235 0.028 Uiso 1 1 calc R U . . .
H23 H 0.650521 0.563727 0.774665 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.08443(12) 0.20247(14) 0.93101(11) 0.0263(3) Uani 1 1 d . . . . .
H39 H 0.109303 0.211207 0.997718 0.039 Uiso 1 1 calc R U . . .
H40 H 0.009906 0.144459 0.940448 0.039 Uiso 1 1 calc R U . . .
H41 H 0.055445 0.296221 0.884144 0.039 Uiso 1 1 calc R U . . .
C00R C 0.70943(13) 0.33704(14) 1.05504(10) 0.0235(3) Uani 1 1 d . . . . .
H24 H 0.622459 0.373058 1.081475 0.028 Uiso 1 1 calc R U . . .
H25 H 0.759130 0.266851 1.113579 0.028 Uiso 1 1 calc R U . . .
C00S C 0.72538(14) 0.56432(13) 0.91500(10) 0.0248(3) Uani 1 1 d . . . . .
H26 H 0.784346 0.639007 0.885518 0.030 Uiso 1 1 calc R U . . .
H27 H 0.638236 0.609259 0.934854 0.030 Uiso 1 1 calc R U . . .
C00T C 0.89489(13) 0.14762(14) 0.59051(10) 0.0250(3) Uani 1 1 d . . . . .
H28 H 0.893633 0.158454 0.515768 0.030 Uiso 1 1 calc R U . . .
H29 H 0.967616 0.199266 0.603586 0.030 Uiso 1 1 calc R U . . .
C00U C 0.35358(12) 0.03740(13) 0.55566(10) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.329776 0.010953 0.497620 0.025 Uiso 1 1 calc R U . . .
C00V C 0.92635(12) -0.00778(13) 0.64931(10) 0.0225(3) Uani 1 1 d . . . . .
H30 H 1.018769 -0.043057 0.631216 0.027 Uiso 1 1 calc R U . . .
H31 H 0.861294 -0.061555 0.628501 0.027 Uiso 1 1 calc R U . . .
C00W C 0.79327(12) 0.45865(14) 1.01040(10) 0.0244(3) Uani 1 1 d . . . . .
H32 H 0.804161 0.506803 1.063034 0.029 Uiso 1 1 calc R U . . .
H33 H 0.884719 0.421190 0.992033 0.029 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
Si01 O002 1.6563(8) . ?
Si01 C00C 1.8739(11) . ?
Si01 C00D 1.8798(12) . ?
Si01 C00A 1.8929(11) . ?
O002 C006 1.4345(12) . ?
C003 C009 1.3899(15) . ?
C003 C007 1.3937(15) . ?
C003 C006 1.5346(14) . ?
C004 C00M 1.5239(16) . ?
C004 C00D 1.5546(14) . ?
C004 H34 0.9900 . ?
C004 H35 0.9900 . ?
C005 C00B 1.3997(15) . ?
C005 C008 1.4120(16) . ?
C005 C00D 1.5180(15) . ?
C006 C008 1.5237(15) . ?
C006 H42 1.0000 . ?
C007 C00H 1.3976(15) . ?
C007 H7 0.9500 . ?
C008 C00F 1.4112(16) . ?
C009 C00E 1.3950(16) . ?
C009 H8 0.9500 . ?
C00A C00I 1.5390(16) . ?
C00A C00G 1.5438(16) . ?
C00A H12 1.0000 . ?
C00B C00N 1.3816(17) . ?
C00B H4 0.9500 . ?
C00C C00K 1.5394(16) . ?
C00C C00P 1.5406(16) . ?
C00C H13 1.0000 . ?
C00D H36 1.0000 . ?
C00E C00J 1.3865(17) . ?
C00E H9 0.9500 . ?
C00F C00U 1.3919(16) . ?
C00F C00L 1.5106(17) . ?
C00G C00O 1.5321(15) . ?
C00G H14 0.9900 . ?
C00G H15 0.9900 . ?
C00H C00J 1.3840(17) . ?
C00H H10 0.9500 . ?
C00I C00T 1.5298(15) . ?
C00I H16 0.9900 . ?
C00I H17 0.9900 . ?
C00J H11 0.9500 . ?
C00K C00R 1.5284(16) . ?
C00K H18 0.9900 . ?
C00K H19 0.9900 . ?
C00L H1 0.9800 . ?
C00L H2 0.9800 . ?
C00L H3 0.9800 . ?
C00M C00Q 1.5265(15) . ?
C00M H37 0.9900 . ?
C00M H38 0.9900 . ?
C00N C00U 1.3831(18) . ?
C00N H5 0.9500 . ?
C00O C00V 1.5272(17) . ?
C00O H20 0.9900 . ?
C00O H21 0.9900 . ?
C00P C00S 1.5275(16) . ?
C00P H22 0.9900 . ?
C00P H23 0.9900 . ?
C00Q H39 0.9800 . ?
C00Q H40 0.9800 . ?
C00Q H41 0.9800 . ?
C00R C00W 1.5259(18) . ?
C00R H24 0.9900 . ?
C00R H25 0.9900 . ?
C00S C00W 1.5251(19) . ?
C00S H26 0.9900 . ?
C00S H27 0.9900 . ?
C00T C00V 1.5218(18) . ?
C00T H28 0.9900 . ?
C00T H29 0.9900 . ?
C00U H6 0.9500 . ?
C00V H30 0.9900 . ?
C00V H31 0.9900 . ?
C00W H32 0.9900 . ?
C00W H33 0.9900 . ?

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
O002 Si01 C00C 106.86(5) . . ?
O002 Si01 C00D 102.86(5) . . ?
C00C Si01 C00D 112.70(5) . . ?
O002 Si01 C00A 109.93(5) . . ?
C00C Si01 C00A 111.76(5) . . ?
C00D Si01 C00A 112.20(5) . . ?
C006 O002 Si01 124.45(7) . . ?
C009 C003 C007 118.50(10) . . ?
C009 C003 C006 120.23(10) . . ?
C007 C003 C006 121.25(10) . . ?
C00M C004 C00D 114.04(9) . . ?
C00M C004 H34 108.7 . . ?
C00D C004 H34 108.7 . . ?
C00M C004 H35 108.7 . . ?
C00D C004 H35 108.7 . . ?
H34 C004 H35 107.6 . . ?
C00B C005 C008 118.87(10) . . ?
C00B C005 C00D 119.09(10) . . ?
C008 C005 C00D 122.02(10) . . ?
O002 C006 C008 113.97(9) . . ?
O002 C006 C003 109.54(9) . . ?
C008 C006 C003 113.13(8) . . ?
O002 C006 H42 106.6 . . ?
C008 C006 H42 106.6 . . ?
C003 C006 H42 106.6 . . ?
C003 C007 C00H 120.67(11) . . ?
C003 C007 H7 119.7 . . ?
C00H C007 H7 119.7 . . ?
C00F C008 C005 119.77(10) . . ?
C00F C008 C006 118.76(10) . . ?
C005 C008 C006 121.47(10) . . ?
C003 C009 C00E 120.86(10) . . ?
C003 C009 H8 119.6 . . ?
C00E C009 H8 119.6 . . ?
C00I C00A C00G 109.56(9) . . ?
C00I C00A Si01 113.15(7) . . ?
C00G C00A Si01 113.83(7) . . ?
C00I C00A H12 106.6 . . ?
C00G C00A H12 106.6 . . ?
Si01 C00A H12 106.6 . . ?
C00N C00B C005 121.18(11) . . ?
C00N C00B H4 119.4 . . ?
C005 C00B H4 119.4 . . ?
C00K C00C C00P 110.29(9) . . ?
C00K C00C Si01 110.69(7) . . ?
C00P C00C Si01 113.45(8) . . ?
C00K C00C H13 107.4 . . ?
C00P C00C H13 107.4 . . ?
Si01 C00C H13 107.4 . . ?
C005 C00D C004 113.41(9) . . ?
C005 C00D Si01 104.89(7) . . ?
C004 C00D Si01 112.36(7) . . ?
C005 C00D H36 108.7 . . ?
C004 C00D H36 108.7 . . ?
Si01 C00D H36 108.7 . . ?
C00J C00E C009 120.23(11) . . ?
C00J C00E H9 119.9 . . ?
C009 C00E H9 119.9 . . ?
C00U C00F C008 119.24(11) . . ?
C00U C00F C00L 118.71(10) . . ?
C008 C00F C00L 122.03(10) . . ?
C00O C00G C00A 112.03(9) . . ?
C00O C00G H14 109.2 . . ?
C00A C00G H14 109.2 . . ?
C00O C00G H15 109.2 . . ?
C00A C00G H15 109.2 . . ?
H14 C00G H15 107.9 . . ?
C00J C00H C007 120.27(11) . . ?
C00J C00H H10 119.9 . . ?
C007 C00H H10 119.9 . . ?
C00T C00I C00A 112.10(9) . . ?
C00T C00I H16 109.2 . . ?
C00A C00I H16 109.2 . . ?
C00T C00I H17 109.2 . . ?
C00A C00I H17 109.2 . . ?
H16 C00I H17 107.9 . . ?
C00H C00J C00E 119.47(10) . . ?
C00H C00J H11 120.3 . . ?
C00E C00J H11 120.3 . . ?
C00R C00K C00C 112.87(10) . . ?
C00R C00K H18 109.0 . . ?
C00C C00K H18 109.0 . . ?
C00R C00K H19 109.0 . . ?
C00C C00K H19 109.0 . . ?
H18 C00K H19 107.8 . . ?
C00F C00L H1 109.5 . . ?
C00F C00L H2 109.5 . . ?
H1 C00L H2 109.5 . . ?
C00F C00L H3 109.5 . . ?
H1 C00L H3 109.5 . . ?
H2 C00L H3 109.5 . . ?
C004 C00M C00Q 112.41(10) . . ?
C004 C00M H37 109.1 . . ?
C00Q C00M H37 109.1 . . ?
C004 C00M H38 109.1 . . ?
C00Q C00M H38 109.1 . . ?
H37 C00M H38 107.9 . . ?
C00B C00N C00U 119.73(11) . . ?
C00B C00N H5 120.1 . . ?
C00U C00N H5 120.1 . . ?
C00V C00O C00G 111.21(10) . . ?
C00V C00O H20 109.4 . . ?
C00G C00O H20 109.4 . . ?
C00V C00O H21 109.4 . . ?
C00G C00O H21 109.4 . . ?
H20 C00O H21 108.0 . . ?
C00S C00P C00C 112.24(10) . . ?
C00S C00P H22 109.2 . . ?
C00C C00P H22 109.2 . . ?
C00S C00P H23 109.2 . . ?
C00C C00P H23 109.2 . . ?
H22 C00P H23 107.9 . . ?
C00M C00Q H39 109.5 . . ?
C00M C00Q H40 109.5 . . ?
H39 C00Q H40 109.5 . . ?
C00M C00Q H41 109.5 . . ?
H39 C00Q H41 109.5 . . ?
H40 C00Q H41 109.5 . . ?
C00W C00R C00K 111.63(10) . . ?
C00W C00R H24 109.3 . . ?
C00K C00R H24 109.3 . . ?
C00W C00R H25 109.3 . . ?
C00K C00R H25 109.3 . . ?
H24 C00R H25 108.0 . . ?
C00W C00S C00P 111.41(10) . . ?
C00W C00S H26 109.3 . . ?
C00P C00S H26 109.3 . . ?
C00W C00S H27 109.3 . . ?
C00P C00S H27 109.3 . . ?
H26 C00S H27 108.0 . . ?
C00V C00T C00I 111.95(10) . . ?
C00V C00T H28 109.2 . . ?
C00I C00T H28 109.2 . . ?
C00V C00T H29 109.2 . . ?
C00I C00T H29 109.2 . . ?
H28 C00T H29 107.9 . . ?
C00N C00U C00F 121.17(11) . . ?
C00N C00U H6 119.4 . . ?
C00F C00U H6 119.4 . . ?
C00T C00V C00O 111.68(10) . . ?
C00T C00V H30 109.3 . . ?
C00O C00V H30 109.3 . . ?
C00T C00V H31 109.3 . . ?
C00O C00V H31 109.3 . . ?
H30 C00V H31 107.9 . . ?
C00S C00W C00R 111.14(10) . . ?
C00S C00W H32 109.4 . . ?
C00R C00W H32 109.4 . . ?
C00S C00W H33 109.4 . . ?
C00R C00W H33 109.4 . . ?
H32 C00W H33 108.0 . . ?

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
C00C Si01 O002 C006 -141.09(8) . . . . ?
C00D Si01 O002 C006 -22.23(9) . . . . ?
C00A Si01 O002 C006 97.45(9) . . . . ?
Si01 O002 C006 C008 -20.07(12) . . . . ?
Si01 O002 C006 C003 107.81(9) . . . . ?
C009 C003 C006 O002 22.27(14) . . . . ?
C007 C003 C006 O002 -159.16(10) . . . . ?
C009 C003 C006 C008 150.61(10) . . . . ?
C007 C003 C006 C008 -30.82(15) . . . . ?
C009 C003 C007 C00H -0.23(17) . . . . ?
C006 C003 C007 C00H -178.82(10) . . . . ?
C00B C005 C008 C00F 0.72(15) . . . . ?
C00D C005 C008 C00F 179.31(9) . . . . ?
C00B C005 C008 C006 -178.98(9) . . . . ?
C00D C005 C008 C006 -0.39(15) . . . . ?
O002 C006 C008 C00F -141.79(10) . . . . ?
C003 C006 C008 C00F 92.19(12) . . . . ?
O002 C006 C008 C005 37.91(14) . . . . ?
C003 C006 C008 C005 -88.10(12) . . . . ?
C007 C003 C009 C00E 0.32(17) . . . . ?
C006 C003 C009 C00E 178.92(10) . . . . ?
O002 Si01 C00A C00I -17.68(9) . . . . ?
C00C Si01 C00A C00I -136.16(8) . . . . ?
C00D Si01 C00A C00I 96.13(9) . . . . ?
O002 Si01 C00A C00G -143.62(8) . . . . ?
C00C Si01 C00A C00G 97.90(9) . . . . ?
C00D Si01 C00A C00G -29.81(10) . . . . ?
C008 C005 C00B C00N -1.82(16) . . . . ?
C00D C005 C00B C00N 179.55(10) . . . . ?
O002 Si01 C00C C00K 178.59(7) . . . . ?
C00D Si01 C00C C00K 66.33(8) . . . . ?
C00A Si01 C00C C00K -61.12(9) . . . . ?
O002 Si01 C00C C00P -56.81(9) . . . . ?
C00D Si01 C00C C00P -169.07(8) . . . . ?
C00A Si01 C00C C00P 63.48(10) . . . . ?
C00B C005 C00D C004 -102.62(11) . . . . ?
C008 C005 C00D C004 78.80(12) . . . . ?
C00B C005 C00D Si01 134.43(9) . . . . ?
C008 C005 C00D Si01 -44.16(12) . . . . ?
C00M C004 C00D C005 45.08(13) . . . . ?
C00M C004 C00D Si01 163.82(8) . . . . ?
O002 Si01 C00D C005 51.36(8) . . . . ?
C00C Si01 C00D C005 166.07(7) . . . . ?
C00A Si01 C00D C005 -66.72(8) . . . . ?
O002 Si01 C00D C004 -72.27(8) . . . . ?
C00C Si01 C00D C004 42.44(9) . . . . ?
C00A Si01 C00D C004 169.65(7) . . . . ?
C003 C009 C00E C00J -0.13(18) . . . . ?
C005 C008 C00F C00U 0.98(16) . . . . ?
C006 C008 C00F C00U -179.31(9) . . . . ?
C005 C008 C00F C00L -177.55(10) . . . . ?
C006 C008 C00F C00L 2.16(15) . . . . ?
C00I C00A C00G C00O 55.50(13) . . . . ?
Si01 C00A C00G C00O -176.69(8) . . . . ?
C003 C007 C00H C00J -0.05(18) . . . . ?
C00G C00A C00I C00T -54.80(13) . . . . ?
Si01 C00A C00I C00T 177.02(8) . . . . ?
C007 C00H C00J C00E 0.24(18) . . . . ?
C009 C00E C00J C00H -0.16(18) . . . . ?
C00P C00C C00K C00R 52.49(12) . . . . ?
Si01 C00C C00K C00R 178.87(8) . . . . ?
C00D C004 C00M C00Q -176.75(10) . . . . ?
C005 C00B C00N C00U 1.18(17) . . . . ?
C00A C00G C00O C00V -55.78(14) . . . . ?
C00K C00C C00P C00S -53.32(13) . . . . ?
Si01 C00C C00P C00S -178.14(8) . . . . ?
C00C C00K C00R C00W -53.90(13) . . . . ?
C00C C00P C00S C00W 55.77(14) . . . . ?
C00A C00I C00T C00V 54.86(14) . . . . ?
C00B C00N C00U C00F 0.60(18) . . . . ?
C008 C00F C00U C00N -1.67(17) . . . . ?
C00L C00F C00U C00N 176.91(10) . . . . ?
C00I C00T C00V C00O -53.99(14) . . . . ?
C00G C00O C00V C00T 54.31(14) . . . . ?
C00P C00S C00W C00R -55.88(13) . . . . ?
C00K C00R C00W C00S 54.83(13) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.123



####################################################################### 
# 
# 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_20221216hamadan_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2237531'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Moniwa'
;Osaka University
Japan
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H42 O Si'
_chemical_formula_sum            'C33 H42 O Si'
_chemical_formula_weight         482.75
_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'
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      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                   10.3545(2)
_cell_length_b                   12.0752(2)
_cell_length_c                   12.5616(3)
_cell_angle_alpha                68.423(2)
_cell_angle_beta                 70.324(2)
_cell_angle_gamma                89.9840(10)
_cell_volume                     1361.51(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16815
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      29.5180
_cell_measurement_theta_min      2.5830
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.57a (Rigaku Oxford Diffraction, 2023)
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    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25360
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.537
_diffrn_reflns_theta_min         2.044
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00  78.00   0.50    5.00    --  -12.00  45.00 122.00  360
  2  ω    -62.00  78.00   0.50    5.00    --  -12.00  45.00  51.00  280
  3  ω    -71.00  78.00   0.50    5.00    --  -12.00  45.00 300.00  298
  4  ω    -62.00  71.00   0.50    5.00    --  -12.00  45.00 193.00  266
  5  ω    -59.50  30.00   0.50    5.00    --  -12.00  45.00 -20.00  179
  6  ω      8.00  57.50   0.50    5.00    --  -12.00  45.00  15.00   99
  7  ω    -61.00 -16.00   0.50    5.00    --  -12.00  45.00 264.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0070051000
_diffrn_orient_matrix_UB_12      0.0055070000
_diffrn_orient_matrix_UB_13      0.0559160000
_diffrn_orient_matrix_UB_21      0.0722656000
_diffrn_orient_matrix_UB_22      -0.0002724000
_diffrn_orient_matrix_UB_23      -0.0137849000
_diffrn_orient_matrix_UB_31      0.0113234000
_diffrn_orient_matrix_UB_32      0.0635672000
_diffrn_orient_matrix_UB_33      -0.0304375000
_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              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4382
_reflns_number_total             6676
_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 1.171.43.57a (Rigaku OD, 2023)'
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.9.9.8 W9RSSI -- Oct 30 2013'
_computing_data_reduction        'CrysAlisPro 1.171.43.57a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     625
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      0.970
_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)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-O1 \\sim Si1-O1A
 with sigma of 0.02
 O1-C2A \\sim O1A-C2A
 with sigma of 0.02
 O1-C18A \\sim O1A-C18A
 with sigma of 0.02
 O1-C11 \\sim O1A-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9A \\sim C17A \\sim C13A \\sim C8A \\sim C18A \\sim C7A \\sim C16A \\sim C6A
\\sim C20A \\sim C10A \\sim C12A \\sim C5A \\sim C14A \\sim C1A \\sim C15A
\\sim C2A \\sim C21A \\sim C3A \\sim C19A \\sim C4A \\sim O1A \\sim C11A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O1 \\sim C17 \\sim C10 \\sim C18 \\sim C21 \\sim C13 \\sim C14 \\sim C12 \\sim
C8 \\sim C11 \\sim C15 \\sim C2 \\sim C6 \\sim C1 \\sim C3 \\sim C19 \\sim C4
\\sim C9 \\sim C16 \\sim C20 \\sim C7 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C19A) = Uanis(C20A) = Uanis(C21A)
4. Rigid body (RIGU) restrains
 O1, C18, C13, C12, C11, C2, C1, C19, C9, C20, C5, C15, C10, C6, C14, C3, C17,
 C4, C8, C16, C21, C7, C9A, C8A, C7A, C6A, C10A, C5A, C1A, C2A, C3A, C4A, C11A,
 C12A, C13A, C14A, C16A, C15A, C17A, C21A, C20A, C19A, C18A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C10A)=
 Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C17A)=Sof(H17A)=Sof(C21A)=
 Sof(H21F)=Sof(H21E)=Sof(H21D)=Sof(C20A)=Sof(H20D)=Sof(H20C)=Sof(C19A)=
 Sof(H19C)=Sof(H19D)=Sof(C18A)=Sof(H18A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(C18)=Sof(H18)=Sof(C13)=Sof(H13)=Sof(C12)=Sof(C11)=Sof(H11)=
 Sof(C2)=Sof(C1)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C9)=Sof(H9)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C5)=Sof(C15)=Sof(H15)=Sof(C10)=Sof(C6)=Sof(H6)=
 Sof(C14)=Sof(H14)=Sof(C3)=Sof(H3)=Sof(C17)=Sof(H17)=Sof(C4)=Sof(H4)=Sof(C8)=
 Sof(H8)=Sof(C16)=Sof(H16)=Sof(C21)=Sof(H21B)=Sof(H21A)=Sof(H21C)=Sof(C7)=
 Sof(H7)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C28(H28), C11(H11), C22(H22), C11A(H11A), C18A(H18A)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C33(H33A,H33B), C27(H27A,H27B), C19(H19A,H19B), C29(H29A,
 H29B), C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C31(H31A,H31B), C30(H30A,H30B), C32(H32A,H32B), C20A(H20D,H20C), C19A(H19C,
 H19D)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C15(H15), C6(H6), C14(H14), C3(H3), C17(H17), C4(H4),
 C8(H8), C16(H16), C7(H7), C3A(H3A), C4A(H4A), C9A(H9A), C8A(H8A), C7A(H7A),
 C6A(H6A), C13A(H13A), C14A(H14A), C16A(H16A), C15A(H15A), C17A(H17A)
6.d Naphthalene refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C10A,C9A,C8A,C7A,C6A)
6.e Idealised Me refined as rotating group:
 C21(H21B,H21A,H21C), C21A(H21F,H21E,H21D)
;
_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 0.54099(4) 0.79133(4) 0.77341(4) 0.02258(13) Uani 1 1 d D . . . .
O1 O 0.52471(12) 0.85583(10) 0.63647(10) 0.0231(3) Uani 0.9077(12) 1 d D U P A
1
C23 C 0.80531(14) 0.94246(14) 0.67507(14) 0.0263(3) Uani 1 1 d . . . . .
H23A H 0.765499 0.997187 0.716136 0.032 Uiso 1 1 calc R U . . .
H23B H 0.793275 0.970899 0.594796 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4755(2) 0.6277(2) 0.82332(19) 0.0206(5) Uani 0.9077(12) 1 d . U P A 1
H18 H 0.440580 0.590341 0.915085 0.025 Uiso 0.9077(12) 1 calc R U P A 1
C33 C 0.27449(15) 0.80911(15) 0.93251(14) 0.0306(4) Uani 1 1 d . . . . .
H33A H 0.240554 0.816251 0.865725 0.037 Uiso 1 1 calc R U . . .
H33B H 0.264657 0.722490 0.983881 0.037 Uiso 1 1 calc R U . . .
C28 C 0.42891(15) 0.86256(13) 0.87590(13) 0.0242(3) Uani 1 1 d . . . . .
H28 H 0.462360 0.846991 0.945382 0.029 Uiso 1 1 calc R U . . .
C27 C 0.74965(15) 0.77007(14) 0.87832(14) 0.0293(4) Uani 1 1 d . . . . .
H27A H 0.704481 0.819403 0.924413 0.035 Uiso 1 1 calc R U . . .
H27B H 0.704500 0.685740 0.927420 0.035 Uiso 1 1 calc R U . . .
C13 C 0.72217(18) 0.82292(17) 0.43879(17) 0.0237(4) Uani 0.9077(12) 1 d . U P A
1
H13 H 0.738966 0.888712 0.458908 0.028 Uiso 0.9077(12) 1 calc R U P A 1
C12 C 0.58912(15) 0.75836(14) 0.49054(14) 0.0199(3) Uani 0.9077(12) 1 d . U P A
1
C11 C 0.47064(16) 0.79536(15) 0.57771(15) 0.0201(4) Uani 0.9077(12) 1 d . U P A
1
H11 H 0.429679 0.856619 0.524559 0.024 Uiso 0.9077(12) 1 calc R U P A 1
C2 C 0.35288(17) 0.62100(15) 0.78309(15) 0.0202(3) Uani 0.9077(12) 1 d . U P A
1
C1 C 0.35268(16) 0.69394(15) 0.66809(15) 0.0198(4) Uani 0.9077(12) 1 d . U P A
1
C22 C 0.72811(14) 0.81479(13) 0.75415(14) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.775929 0.762830 0.711117 0.030 Uiso 1 1 calc R U . . .
C19 C 0.59004(16) 0.55657(14) 0.77423(15) 0.0228(4) Uani 0.9077(12) 1 d . U P A
1
H19A H 0.628310 0.595110 0.683423 0.027 Uiso 0.9077(12) 1 calc R U P A 1
H19B H 0.666148 0.562954 0.803623 0.027 Uiso 0.9077(12) 1 calc R U P A 1
C9 C 0.23203(17) 0.74156(15) 0.51505(15) 0.0257(4) Uani 0.9077(12) 1 d . U P A
1
H9 H 0.306954 0.802028 0.455477 0.031 Uiso 0.9077(12) 1 calc R U P A 1
C29 C 0.44549(17) 1.00003(14) 0.80794(16) 0.0357(4) Uani 1 1 d . . . . .
H29A H 0.543814 1.033879 0.779763 0.043 Uiso 1 1 calc R U . . .
H29B H 0.420440 1.018321 0.734425 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5416(2) 0.42361(17) 0.81244(18) 0.0269(4) Uani 0.9077(12) 1 d . U P A 1
H20A H 0.459711 0.416188 0.790440 0.032 Uiso 0.9077(12) 1 calc R U P A 1
H20B H 0.512941 0.382501 0.902727 0.032 Uiso 0.9077(12) 1 calc R U P A 1
C5 C 0.12180(15) 0.58587(15) 0.72028(15) 0.0237(4) Uani 0.9077(12) 1 d . U P A
1
C15 C 0.80829(18) 0.69694(18) 0.32708(16) 0.0266(4) Uani 0.9077(12) 1 d . U P A
1
H15 H 0.882855 0.675310 0.273049 0.032 Uiso 0.9077(12) 1 calc R U P A 1
C24 C 0.96009(15) 0.94611(15) 0.65443(14) 0.0299(4) Uani 1 1 d . . . . .
H24A H 1.000968 0.894702 0.609471 0.036 Uiso 1 1 calc R U . . .
H24B H 1.007655 1.029506 0.603546 0.036 Uiso 1 1 calc R U . . .
C10 C 0.23681(16) 0.67556(15) 0.63366(15) 0.0212(4) Uani 0.9077(12) 1 d . U P A
1
C25 C 0.98260(16) 0.90210(15) 0.77658(15) 0.0329(4) Uani 1 1 d . . . . .
H25A H 1.082709 0.900237 0.761064 0.040 Uiso 1 1 calc R U . . .
H25B H 0.951622 0.959111 0.816889 0.040 Uiso 1 1 calc R U . . .
C6 C 0.00876(18) 0.56644(17) 0.68557(18) 0.0288(4) Uani 0.9077(12) 1 d . U P A
1
H6 H -0.067907 0.506988 0.743574 0.035 Uiso 0.9077(12) 1 calc R U P A 1
C14 C 0.83020(18) 0.79191(18) 0.35820(16) 0.0267(4) Uani 0.9077(12) 1 d . U P A
1
H14 H 0.920113 0.836517 0.324135 0.032 Uiso 0.9077(12) 1 calc R U P A 1
C3 C 0.23354(16) 0.53483(14) 0.86855(15) 0.0243(4) Uani 0.9077(12) 1 d . U P A
1
H3 H 0.231870 0.488171 0.948702 0.029 Uiso 0.9077(12) 1 calc R U P A 1
C17 C 0.56744(16) 0.66423(15) 0.45636(15) 0.0253(4) Uani 0.9077(12) 1 d . U P A
1
H17 H 0.477292 0.620511 0.488603 0.030 Uiso 0.9077(12) 1 calc R U P A 1
C4 C 0.12245(17) 0.51740(15) 0.83907(16) 0.0261(4) Uani 0.9077(12) 1 d . U P A
1
H4 H 0.045119 0.459219 0.898197 0.031 Uiso 0.9077(12) 1 calc R U P A 1
C8 C 0.12155(17) 0.71962(16) 0.48506(16) 0.0291(4) Uani 0.9077(12) 1 d . U P A
1
H8 H 0.121481 0.764698 0.405147 0.035 Uiso 0.9077(12) 1 calc R U P A 1
C26 C 0.90331(16) 0.77700(15) 0.86199(15) 0.0340(4) Uani 1 1 d . . . . .
H26A H 0.911742 0.755407 0.943175 0.041 Uiso 1 1 calc R U . . .
H26B H 0.945138 0.717769 0.828083 0.041 Uiso 1 1 calc R U . . .
C16 C 0.67629(17) 0.63356(15) 0.37558(15) 0.0279(4) Uani 0.9077(12) 1 d . U P A
1
H16 H 0.659941 0.568951 0.353665 0.033 Uiso 0.9077(12) 1 calc R U P A 1
C31 C 0.20334(16) 1.00695(15) 0.93926(15) 0.0334(4) Uani 1 1 d . . . . .
H31A H 0.147278 1.045539 0.993173 0.040 Uiso 1 1 calc R U . . .
H31B H 0.170041 1.023062 0.870482 0.040 Uiso 1 1 calc R U . . .
C30 C 0.35496(17) 1.06085(16) 0.88878(17) 0.0394(4) Uani 1 1 d . . . . .
H30A H 0.386268 1.050364 0.957743 0.047 Uiso 1 1 calc R U . . .
H30B H 0.365238 1.148145 0.839763 0.047 Uiso 1 1 calc R U . . .
C32 C 0.18443(17) 0.87215(15) 1.01163(15) 0.0380(4) Uani 1 1 d . . . . .
H32A H 0.085797 0.838714 1.040698 0.046 Uiso 1 1 calc R U . . .
H32B H 0.210013 0.856379 1.084531 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6539(2) 0.3611(2) 0.7514(2) 0.0353(5) Uani 0.9077(12) 1 d . U P A 1
H21B H 0.683959 0.402212 0.661994 0.053 Uiso 0.9077(12) 1 calc R U P A 1
H21A H 0.616713 0.277083 0.776294 0.053 Uiso 0.9077(12) 1 calc R U P A 1
H21C H 0.733112 0.363734 0.776940 0.053 Uiso 0.9077(12) 1 calc R U P A 1
C7 C 0.00820(17) 0.63109(16) 0.57131(17) 0.0312(4) Uani 0.9077(12) 1 d . U P A
1
H7 H -0.067944 0.616675 0.549839 0.037 Uiso 0.9077(12) 1 calc R U P A 1
C1A C 0.3510(8) 0.6527(8) 0.7168(9) 0.021(2) Uani 0.0923(12) 1 d G U P A 2
C2A C 0.4197(8) 0.7660(8) 0.6318(10) 0.023(2) Uani 0.0923(12) 1 d G U P A 2
C3A C 0.3645(8) 0.8355(7) 0.5464(9) 0.026(2) Uani 0.0923(12) 1 d G U P A 2
H3A H 0.411389 0.912926 0.488338 0.032 Uiso 0.0923(12) 1 calc R U P A 2
C4A C 0.2406(8) 0.7916(7) 0.5460(8) 0.027(3) Uani 0.0923(12) 1 d G U P A 2
H4A H 0.202902 0.839103 0.487604 0.033 Uiso 0.0923(12) 1 calc R U P A 2
C5A C 0.1720(6) 0.6783(6) 0.6309(7) 0.031(2) Uani 0.0923(12) 1 d G U P A 2
C10A C 0.2272(7) 0.6089(6) 0.7164(7) 0.030(2) Uani 0.0923(12) 1 d G U P A 2
C9A C 0.1586(9) 0.4955(7) 0.8013(9) 0.037(3) Uani 0.0923(12) 1 d G U P A 2
H9A H 0.196286 0.448080 0.859702 0.044 Uiso 0.0923(12) 1 calc R U P A 2
C8A C 0.0347(9) 0.4517(7) 0.8009(10) 0.039(3) Uani 0.0923(12) 1 d G U P A 2
H8A H -0.012202 0.374252 0.858972 0.047 Uiso 0.0923(12) 1 calc R U P A 2
C7A C -0.0205(8) 0.5212(9) 0.7155(11) 0.037(3) Uani 0.0923(12) 1 d G U P A 2
H7A H -0.105140 0.491179 0.715195 0.044 Uiso 0.0923(12) 1 calc R U P A 2
C6A C 0.0481(7) 0.6345(9) 0.6305(10) 0.036(3) Uani 0.0923(12) 1 d G U P A 2
H6A H 0.010409 0.681932 0.572146 0.043 Uiso 0.0923(12) 1 calc R U P A 2
C11A C 0.417(2) 0.5833(16) 0.8095(15) 0.023(2) Uani 0.0923(12) 1 d . U P A 2
H11A H 0.337300 0.534079 0.885368 0.027 Uiso 0.0923(12) 1 calc R U P A 2
C12A C 0.5061(18) 0.4852(17) 0.7685(16) 0.028(2) Uani 0.0923(12) 1 d . U P A 2
C13A C 0.609(2) 0.4440(18) 0.8131(19) 0.032(3) Uani 0.0923(12) 1 d . U P A 2
H13A H 0.624965 0.474025 0.868294 0.038 Uiso 0.0923(12) 1 calc R U P A 2
C14A C 0.691(2) 0.361(2) 0.782(2) 0.028(3) Uani 0.0923(12) 1 d . U P A 2
H14A H 0.755853 0.330042 0.819618 0.034 Uiso 0.0923(12) 1 calc R U P A 2
C16A C 0.5831(18) 0.3760(15) 0.6352(16) 0.031(2) Uani 0.0923(12) 1 d . U P A 2
H16A H 0.578704 0.359187 0.568279 0.037 Uiso 0.0923(12) 1 calc R U P A 2
C15A C 0.6706(18) 0.3250(16) 0.6898(16) 0.028(3) Uani 0.0923(12) 1 d . U P A 2
H15A H 0.719790 0.265223 0.668461 0.034 Uiso 0.0923(12) 1 calc R U P A 2
C17A C 0.4976(17) 0.4539(15) 0.6745(15) 0.029(2) Uani 0.0923(12) 1 d . U P A 2
H17A H 0.432925 0.485885 0.636656 0.035 Uiso 0.0923(12) 1 calc R U P A 2
C21A C 0.813(2) 0.745(2) 0.346(2) 0.0262(19) Uani 0.0923(12) 1 d . U P A 2
H21F H 0.818181 0.773321 0.260962 0.039 Uiso 0.0923(12) 1 calc R U P A 2
H21E H 0.793629 0.657287 0.384070 0.039 Uiso 0.0923(12) 1 calc R U P A 2
H21D H 0.901595 0.771631 0.347994 0.039 Uiso 0.0923(12) 1 calc R U P A 2
C20A C 0.694(2) 0.7996(19) 0.420(2) 0.0262(19) Uani 0.0923(12) 1 d . U P A 2
H20D H 0.709114 0.888177 0.376442 0.031 Uiso 0.0923(12) 1 calc R U P A 2
H20C H 0.604007 0.769181 0.421364 0.031 Uiso 0.0923(12) 1 calc R U P A 2
C19A C 0.6855(16) 0.7690(14) 0.5476(15) 0.0262(19) Uani 0.0923(12) 1 d . U P A
2
H19C H 0.774447 0.800786 0.546079 0.031 Uiso 0.0923(12) 1 calc R U P A 2
H19D H 0.671789 0.680390 0.590569 0.031 Uiso 0.0923(12) 1 calc R U P A 2
C18A C 0.5668(19) 0.8202(18) 0.6201(19) 0.024(2) Uani 0.0923(12) 1 d . U P A 2
H18A H 0.580012 0.909279 0.574169 0.029 Uiso 0.0923(12) 1 calc R U P A 2
O1A O 0.4945(18) 0.6439(13) 0.8496(13) 0.021(3) Uani 0.0923(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6745(12) . ?
Si1 C18 1.887(2) . ?
Si1 C28 1.8846(14) . ?
Si1 C22 1.8780(14) . ?
Si1 C18A 1.75(2) . ?
Si1 O1A 1.660(14) . ?
O1 C11 1.4374(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.530(2) . ?
C23 C24 1.5328(19) . ?
C18 H18 1.0000 . ?
C18 C2 1.528(3) . ?
C18 C19 1.557(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C28 1.541(2) . ?
C33 C32 1.539(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.540(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C22 1.546(2) . ?
C27 C26 1.532(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(2) . ?
C13 C14 1.390(2) . ?
C12 C11 1.536(2) . ?
C12 C17 1.397(2) . ?
C11 H11 1.0000 . ?
C11 C1 1.525(2) . ?
C2 C1 1.389(2) . ?
C2 C3 1.431(2) . ?
C1 C10 1.448(2) . ?
C22 H22 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(2) . ?
C9 C8 1.373(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.535(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(3) . ?
C5 C10 1.427(2) . ?
C5 C6 1.426(2) . ?
C5 C4 1.418(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(2) . ?
C15 C16 1.386(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.527(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(2) . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.360(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.394(2) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.410(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C16 H16 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.522(2) . ?
C31 C32 1.519(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C21 H21B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21C 0.9800 . ?
C7 H7 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C10A 1.3900 . ?
C1A C11A 1.532(19) . ?
C2A C3A 1.3900 . ?
C2A C18A 1.60(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A C10A 1.3900 . ?
C5A C6A 1.3900 . ?
C10A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C11A H11A 1.0000 . ?
C11A C12A 1.63(2) . ?
C11A O1A 1.404(19) . ?
C12A C13A 1.37(2) . ?
C12A C17A 1.39(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.39(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.46(2) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.33(2) . ?
C16A C17A 1.40(2) . ?
C15A H15A 0.9500 . ?
C17A H17A 0.9500 . ?
C21A H21F 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21D 0.9800 . ?
C21A C20A 1.58(3) . ?
C20A H20D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A C19A 1.48(3) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C18A 1.54(2) . ?
C18A H18A 1.0000 . ?

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
O1 Si1 C18 103.10(7) . . ?
O1 Si1 C28 107.06(6) . . ?
O1 Si1 C22 109.43(6) . . ?
C28 Si1 C18 112.84(9) . . ?
C22 Si1 C18 111.90(9) . . ?
C22 Si1 C28 111.97(6) . . ?
C18A Si1 C28 128.8(6) . . ?
C18A Si1 C22 97.5(6) . . ?
O1A Si1 C28 106.0(6) . . ?
O1A Si1 C22 103.9(6) . . ?
O1A Si1 C18A 106.2(8) . . ?
C11 O1 Si1 125.92(10) . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.94(12) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
Si1 C18 H18 107.9 . . ?
C2 C18 Si1 108.23(14) . . ?
C2 C18 H18 107.9 . . ?
C2 C18 C19 111.83(16) . . ?
C19 C18 Si1 112.98(14) . . ?
C19 C18 H18 107.9 . . ?
H33A C33 H33B 107.8 . . ?
C28 C33 H33A 109.1 . . ?
C28 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C32 C33 C28 112.59(13) . . ?
Si1 C28 H28 107.2 . . ?
C33 C28 Si1 113.63(10) . . ?
C33 C28 H28 107.2 . . ?
C29 C28 Si1 111.26(10) . . ?
C29 C28 C33 110.11(12) . . ?
C29 C28 H28 107.2 . . ?
H27A C27 H27B 107.9 . . ?
C22 C27 H27A 109.1 . . ?
C22 C27 H27B 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C22 112.29(13) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.71(16) . . ?
C13 C12 C11 119.91(14) . . ?
C17 C12 C13 118.06(15) . . ?
C17 C12 C11 121.97(14) . . ?
O1 C11 C12 110.25(12) . . ?
O1 C11 H11 106.1 . . ?
O1 C11 C1 113.03(12) . . ?
C12 C11 H11 106.1 . . ?
C1 C11 C12 114.44(12) . . ?
C1 C11 H11 106.1 . . ?
C1 C2 C18 123.06(15) . . ?
C1 C2 C3 119.02(15) . . ?
C3 C2 C18 117.91(15) . . ?
C2 C1 C11 121.45(14) . . ?
C2 C1 C10 119.60(15) . . ?
C10 C1 C11 118.93(14) . . ?
Si1 C22 H22 106.0 . . ?
C23 C22 Si1 116.29(10) . . ?
C23 C22 C27 109.17(11) . . ?
C23 C22 H22 106.0 . . ?
C27 C22 Si1 112.51(10) . . ?
C27 C22 H22 106.0 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 114.80(15) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.45(16) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.59(14) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.64(16) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C6 C5 C10 119.42(15) . . ?
C4 C5 C10 119.31(14) . . ?
C4 C5 C6 121.27(16) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.27(17) . . ?
C16 C15 H15 120.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 110.91(12) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C9 C10 C1 123.20(15) . . ?
C9 C10 C5 117.32(14) . . ?
C5 C10 C1 119.47(14) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.57(12) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.51(17) . . ?
C7 C6 H6 119.2 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.75(17) . . ?
C15 C14 H14 119.6 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.31(15) . . ?
C4 C3 H3 118.8 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.90(15) . . ?
C16 C17 H17 119.6 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.14(16) . . ?
C3 C4 H4 119.9 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.85(16) . . ?
C7 C8 H8 119.6 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 C27 112.01(13) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C15 C16 C17 120.28(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
H31A C31 H31B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 C30 110.90(13) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 C29 110.77(13) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 C33 111.17(13) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C6 C7 C8 119.45(16) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C2A C1A C10A 120.0 . . ?
C2A C1A C11A 116.6(9) . . ?
C10A C1A C11A 123.4(8) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A C18A 123.4(9) . . ?
C3A C2A C18A 116.5(9) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C10A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C10A C5A C6A 120.0 . . ?
C5A C10A C1A 120.0 . . ?
C9A C10A C1A 120.0 . . ?
C9A C10A C5A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C1A C11A H11A 104.6 . . ?
C1A C11A C12A 111.6(12) . . ?
C12A C11A H11A 104.6 . . ?
O1A C11A C1A 121.1(15) . . ?
O1A C11A H11A 104.6 . . ?
O1A C11A C12A 108.7(15) . . ?
C13A C12A C11A 120.0(15) . . ?
C13A C12A C17A 117.0(17) . . ?
C17A C12A C11A 122.2(15) . . ?
C12A C13A H13A 118.0 . . ?
C12A C13A C14A 124.0(18) . . ?
C14A C13A H13A 118.0 . . ?
C13A C14A H14A 121.8 . . ?
C13A C14A C15A 116.4(18) . . ?
C15A C14A H14A 121.8 . . ?
C15A C16A H16A 119.3 . . ?
C15A C16A C17A 121.4(15) . . ?
C17A C16A H16A 119.3 . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A C14A 119.7(17) . . ?
C16A C15A H15A 120.1 . . ?
C12A C17A C16A 120.8(15) . . ?
C12A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
H21F C21A H21E 109.5 . . ?
H21F C21A H21D 109.5 . . ?
H21E C21A H21D 109.5 . . ?
C20A C21A H21F 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C21A C20A H20D 109.0 . . ?
C21A C20A H20C 109.0 . . ?
H20D C20A H20C 107.8 . . ?
C19A C20A C21A 113.0(17) . . ?
C19A C20A H20D 109.0 . . ?
C19A C20A H20C 109.0 . . ?
C20A C19A H19C 109.0 . . ?
C20A C19A H19D 109.0 . . ?
C20A C19A C18A 112.9(15) . . ?
H19C C19A H19D 107.8 . . ?
C18A C19A H19C 109.0 . . ?
C18A C19A H19D 109.0 . . ?
Si1 C18A H18A 108.2 . . ?
C2A C18A Si1 101.7(11) . . ?
C2A C18A H18A 108.2 . . ?
C19A C18A Si1 119.0(14) . . ?
C19A C18A C2A 111.1(13) . . ?
C19A C18A H18A 108.2 . . ?
C11A O1A Si1 118.2(13) . . ?

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 O1 C11 C12 -93.74(14) . . . . ?
Si1 O1 C11 C1 35.75(18) . . . . ?
Si1 C18 C2 C1 43.6(2) . . . . ?
Si1 C18 C2 C3 -136.61(13) . . . . ?
Si1 C18 C19 C20 179.98(12) . . . . ?
Si1 C28 C29 C30 179.74(10) . . . . ?
O1 Si1 C18 C2 -37.76(15) . . . . ?
O1 Si1 C18 C19 86.63(13) . . . . ?
O1 Si1 C28 C33 81.24(12) . . . . ?
O1 Si1 C28 C29 -43.71(11) . . . . ?
O1 Si1 C22 C23 46.70(12) . . . . ?
O1 Si1 C22 C27 173.66(9) . . . . ?
O1 C11 C1 C2 -36.9(2) . . . . ?
O1 C11 C1 C10 141.70(14) . . . . ?
C23 C24 C25 C26 55.29(16) . . . . ?
C18 Si1 O1 C11 0.89(15) . . . . ?
C18 Si1 C28 C33 -31.50(14) . . . . ?
C18 Si1 C28 C29 -156.45(11) . . . . ?
C18 Si1 C22 C23 160.33(11) . . . . ?
C18 Si1 C22 C27 -72.71(12) . . . . ?
C18 C2 C1 C11 -6.2(2) . . . . ?
C18 C2 C1 C10 175.22(16) . . . . ?
C18 C2 C3 C4 -176.31(16) . . . . ?
C18 C19 C20 C21 174.19(16) . . . . ?
C33 C28 C29 C30 52.84(17) . . . . ?
C28 Si1 O1 C11 -118.34(12) . . . . ?
C28 Si1 C18 C2 77.38(14) . . . . ?
C28 Si1 C18 C19 -158.23(11) . . . . ?
C28 Si1 C22 C23 -71.84(12) . . . . ?
C28 Si1 C22 C27 55.12(12) . . . . ?
C28 Si1 C18A C2A -69.7(12) . . . . ?
C28 Si1 C18A C19A 167.9(9) . . . . ?
C28 Si1 O1A C11A 107.1(14) . . . . ?
C28 C33 C32 C31 54.94(17) . . . . ?
C28 C29 C30 C31 -55.99(18) . . . . ?
C13 C12 C11 O1 -26.3(2) . . . . ?
C13 C12 C11 C1 -155.02(15) . . . . ?
C13 C12 C17 C16 1.7(2) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C11 C1 C2 90.43(17) . . . . ?
C12 C11 C1 C10 -90.98(16) . . . . ?
C12 C17 C16 C15 -0.4(2) . . . . ?
C11 C12 C17 C16 178.99(14) . . . . ?
C11 C1 C10 C9 5.2(2) . . . . ?
C11 C1 C10 C5 -176.12(13) . . . . ?
C2 C18 C19 C20 -57.6(2) . . . . ?
C2 C1 C10 C9 -176.19(14) . . . . ?
C2 C1 C10 C5 2.5(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C1 C2 C3 C4 3.5(2) . . . . ?
C22 Si1 O1 C11 120.11(12) . . . . ?
C22 Si1 C18 C2 -155.26(12) . . . . ?
C22 Si1 C18 C19 -30.87(15) . . . . ?
C22 Si1 C28 C33 -158.82(11) . . . . ?
C22 Si1 C28 C29 76.23(11) . . . . ?
C22 Si1 C18A C2A 164.1(8) . . . . ?
C22 Si1 C18A C19A 41.8(14) . . . . ?
C22 Si1 O1A C11A -134.7(14) . . . . ?
C22 C23 C24 C25 -58.81(15) . . . . ?
C22 C27 C26 C25 53.20(17) . . . . ?
C19 C18 C2 C1 -81.4(2) . . . . ?
C19 C18 C2 C3 98.31(19) . . . . ?
C9 C8 C7 C6 -0.2(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C24 C23 C22 Si1 -173.35(9) . . . . ?
C24 C23 C22 C27 58.05(15) . . . . ?
C24 C25 C26 C27 -52.55(17) . . . . ?
C10 C9 C8 C7 0.4(2) . . . . ?
C10 C5 C6 C7 0.4(2) . . . . ?
C10 C5 C4 C3 -1.9(2) . . . . ?
C6 C5 C10 C1 -178.94(13) . . . . ?
C6 C5 C10 C9 -0.2(2) . . . . ?
C6 C5 C4 C3 177.77(15) . . . . ?
C14 C13 C12 C11 -178.98(14) . . . . ?
C14 C13 C12 C17 -1.7(2) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C3 C2 C1 C11 174.06(14) . . . . ?
C3 C2 C1 C10 -4.5(2) . . . . ?
C17 C12 C11 O1 156.50(14) . . . . ?
C17 C12 C11 C1 27.8(2) . . . . ?
C4 C5 C10 C1 0.8(2) . . . . ?
C4 C5 C10 C9 179.55(13) . . . . ?
C4 C5 C6 C7 -179.36(15) . . . . ?
C8 C9 C10 C1 178.54(14) . . . . ?
C8 C9 C10 C5 -0.2(2) . . . . ?
C26 C27 C22 Si1 173.91(10) . . . . ?
C26 C27 C22 C23 -55.42(15) . . . . ?
C16 C15 C14 C13 1.1(3) . . . . ?
C30 C31 C32 C33 -56.87(17) . . . . ?
C32 C33 C28 Si1 -177.73(10) . . . . ?
C32 C33 C28 C29 -52.16(17) . . . . ?
C32 C31 C30 C29 57.32(18) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C18A Si1 -48.0(12) . . . . ?
C1A C2A C18A C19A 79.6(15) . . . . ?
C1A C10A C9A C8A 180.0 . . . . ?
C1A C11A C12A C13A 157.9(16) . . . . ?
C1A C11A C12A C17A -12(2) . . . . ?
C1A C11A O1A Si1 -13(2) . . . . ?
C2A C1A C10A C5A 0.0 . . . . ?
C2A C1A C10A C9A 180.0 . . . . ?
C2A C1A C11A C12A -99.0(13) . . . . ?
C2A C1A C11A O1A 30.9(18) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C2A C18A Si1 135.8(8) . . . . ?
C3A C2A C18A C19A -96.5(14) . . . . ?
C3A C4A C5A C10A 0.0 . . . . ?
C3A C4A C5A C6A 180.0 . . . . ?
C4A C5A C10A C1A 0.0 . . . . ?
C4A C5A C10A C9A 180.0 . . . . ?
C4A C5A C6A C7A 180.0 . . . . ?
C5A C10A C9A C8A 0.0 . . . . ?
C10A C1A C2A C3A 0.0 . . . . ?
C10A C1A C2A C18A -176.0(10) . . . . ?
C10A C1A C11A C12A 82.4(14) . . . . ?
C10A C1A C11A O1A -147.7(13) . . . . ?
C10A C5A C6A C7A 0.0 . . . . ?
C10A C9A C8A C7A 0.0 . . . . ?
C9A C8A C7A C6A 0.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C6A C5A C10A C1A 180.0 . . . . ?
C6A C5A C10A C9A 0.0 . . . . ?
C11A C1A C2A C3A -178.7(10) . . . . ?
C11A C1A C2A C18A 5.3(12) . . . . ?
C11A C1A C10A C5A 178.6(11) . . . . ?
C11A C1A C10A C9A -1.4(11) . . . . ?
C11A C12A C13A C14A -179.4(19) . . . . ?
C11A C12A C17A C16A 175.1(16) . . . . ?
C12A C11A O1A Si1 118.2(15) . . . . ?
C12A C13A C14A C15A 5(3) . . . . ?
C13A C12A C17A C16A 5(3) . . . . ?
C13A C14A C15A C16A 4(3) . . . . ?
C15A C16A C17A C12A 3(3) . . . . ?
C17A C12A C13A C14A -9(3) . . . . ?
C17A C16A C15A C14A -7(3) . . . . ?
C21A C20A C19A C18A -178.9(14) . . . . ?
C20A C19A C18A Si1 179.4(13) . . . . ?
C20A C19A C18A C2A 61.9(19) . . . . ?
C18A Si1 C28 C33 80.9(8) . . . . ?
C18A Si1 C28 C29 -44.0(8) . . . . ?
C18A Si1 C22 C23 65.4(6) . . . . ?
C18A Si1 C22 C27 -167.6(6) . . . . ?
C18A Si1 O1A C11A -32.5(17) . . . . ?
C18A C2A C3A C4A 176.3(10) . . . . ?
O1A Si1 C28 C33 -46.2(5) . . . . ?
O1A Si1 C28 C29 -171.1(5) . . . . ?
O1A Si1 C22 C23 174.2(5) . . . . ?
O1A Si1 C22 C27 -58.8(5) . . . . ?
O1A Si1 C18A C2A 57.3(12) . . . . ?
O1A Si1 C18A C19A -65.1(15) . . . . ?
O1A C11A C12A C13A 22(2) . . . . ?
O1A C11A C12A C17A -147.9(17) . . . . ?

_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 1.657
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8641 5435 21267 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1359 5369 21267 nmt 0.9927 0.0129 0.0127 -0.0194 1.0016 -0.0137 -0.0235
0.0177 0.9962

_twin_special_details            
;
Component 2 rotated by 1.5790° 
around [0.51 0.68 -0.52] (reciprocal) or [0.58 0.56 -0.59] (direct)
;
####################################################################### 
# 
# 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_20221121hamada_autored
_database_code_depnum_ccdc_archive 'CCDC 2237530'
loop_
_audit_author_name
_audit_author_address
'Kazuhiro Moniwa'
;Osaka University
Japan
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_audit_creation_date             2023-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H43 N Si'
_chemical_formula_sum            'C38 H43 N Si'
_chemical_formula_weight         541.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H43 N1 Si1'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9951(8)
_cell_length_b                   8.0662(3)
_cell_length_c                   35.0695(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.116(4)
_cell_angle_gamma                90
_cell_volume                     6249.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16358
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      25.3250
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.57a (Rigaku Oxford Diffraction, 2023)
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    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            59490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00  78.00   0.50   10.00    --  -12.00  45.00  51.00  360
  2  ω    -86.50  78.00   0.50   10.00    --  -12.00  45.00 193.00  329
  3  ω    -97.00  17.00   0.50   10.00    --  -12.00  45.00 264.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013717000
_diffrn_orient_matrix_UB_12      0.0035954000
_diffrn_orient_matrix_UB_13      -0.0204320000
_diffrn_orient_matrix_UB_21      0.0297110000
_diffrn_orient_matrix_UB_22      -0.0330293000
_diffrn_orient_matrix_UB_23      0.0043052000
_diffrn_orient_matrix_UB_31      -0.0121292000
_diffrn_orient_matrix_UB_32      -0.0814164000
_diffrn_orient_matrix_UB_33      -0.0026461000
_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              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7463
_reflns_number_total             11450
_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 1.171.43.57a (Rigaku OD, 2023)'
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.9.9.8 W9RSSI -- Oct 30 2013'
_computing_data_reduction        'CrysAlisPro 1.171.43.57a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         11450
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.094
_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)+(0.0160P)²+11.1274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 N2-C58A \\sim N2-C58
 with sigma of 0.01
 C57A-C58A \\sim C58-C57
 with sigma of 0.01
 Si2-C71A \\sim Si2-C71
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C76 \\sim C75 \\sim C75A \\sim C76A \\sim C71 \\sim C72 \\sim C71A \\sim C74
\\sim C73 \\sim C73A \\sim C74A \\sim C72A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C34 \\sim C33 \\sim C36 \\sim C38 \\sim C35 \\sim C37 \\sim C36A \\sim C37A
\\sim C38A \\sim C35A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C57 \\sim C58 \\sim C56 \\sim C56A \\sim C57A \\sim C58A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C40 \\sim C55A \\sim C56A \\sim C57A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C34, C33, C36, C38, C35, C37, C36A, C37A, C38A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H34C)=Sof(H34D)=Sof(H33A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C35A)=Sof(H35C)=
 Sof(H35D)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H33)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C37)=Sof(H37A)=Sof(H37B)=FVAR(1)
 Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=
 Sof(H58C)=Sof(H58D)=Sof(C55A)=Sof(H55A)=1-FVAR(2)
 Sof(C55)=Sof(H55)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(2)
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73C)=
 Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=
 Sof(C76A)=Sof(H76C)=Sof(H76D)=1-FVAR(3)
 Sof(C71)=Sof(H71)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C75)=Sof(H75A)=Sof(H75B)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C49(H49), C11(H11), C33(H33), C33(H33A), C71(H71), C55(H55),
 C55A(H55A), C71A(H71A)
6.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C54(H54A,H54B), C18(H18A,H18B), C50(H50A,H50B), C51(H51A,
 H51B), C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B), C53(H53A,H53B),
 C34(H34A,H34B), C34(H34C,H34D), C15(H15A,H15B), C14(H14A,H14B), C12(H12A,H12B),
  C13(H13A,H13B), C36(H36A,H36B), C38(H38A,H38B), C76(H76A,H76B), C35(H35A,
 H35B), C75(H75A,H75B), C37(H37A,H37B), C74(H74A,H74B), C57(H57A,H57B),
 C58(H58A,H58B), C72(H72A,H72B), C56(H56A,H56B), C73(H73A,H73B), C36A(H36C,
 H36D), C37A(H37C,H37D), C38A(H38C,H38D), C35A(H35C,H35D), C56A(H56C,H56D),
 C57A(H57C,H57D), C58A(H58C,H58D), C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,
 H74D), C75A(H75C,H75D), C76A(H76C,H76D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C45(H45), C47(H47), C46(H46), C44(H44), C6(H6), C27(H27),
 C9(H9), C42(H42), C7(H7), C32(H32), C8(H8), C24(H24), C21(H21), C30(H30),
 C26(H26), C25(H25), C41(H41), C31(H31), C59(H59), C64(H64), C63(H63), C65(H65),
  C62(H62), C68(H68), C69(H69), C70(H70)
;
_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 0.53948(5) -0.21127(13) 0.12254(3) 0.0335(2) Uani 1 1 d . . . . .
Si2 Si 0.80236(5) -0.16610(13) 0.38475(3) 0.0423(3) Uani 1 1 d D . . . .
N1 N 0.75296(13) 0.1769(4) 0.11188(8) 0.0402(8) Uani 1 1 d . . . . .
N2 N 1.01369(15) 0.2751(4) 0.40832(10) 0.0547(9) Uani 1 1 d D . . . .
C5 C 0.41843(15) -0.4764(4) 0.02440(10) 0.0339(8) Uani 1 1 d . . . . .
C10 C 0.44024(15) -0.4480(4) 0.06642(10) 0.0334(8) Uani 1 1 d . . . . .
C2 C 0.50158(15) -0.2167(4) 0.05276(10) 0.0330(8) Uani 1 1 d . . . . .
C3 C 0.47973(16) -0.2451(5) 0.01083(10) 0.0378(9) Uani 1 1 d . . . . .
H3 H 0.492627 -0.177153 -0.007404 0.045 Uiso 1 1 calc R U . . .
C43 C 0.78102(16) -0.5004(5) 0.47622(10) 0.0367(9) Uani 1 1 d . . . . .
C4 C 0.43993(16) -0.3722(5) -0.00226(10) 0.0384(9) Uani 1 1 d . . . . .
H4 H 0.425887 -0.392852 -0.029980 0.046 Uiso 1 1 calc R U . . .
C48 C 0.76263(15) -0.4511(4) 0.43507(10) 0.0336(8) Uani 1 1 d . . . . .
C52 C 0.66885(17) 0.1038(5) 0.27368(10) 0.0418(9) Uani 1 1 d . . . . .
H52A H 0.695459 0.071498 0.257050 0.050 Uiso 1 1 calc R U . . .
H52B H 0.634318 0.167346 0.256913 0.050 Uiso 1 1 calc R U . . .
C54 C 0.75767(17) 0.1162(4) 0.33535(10) 0.0379(9) Uani 1 1 d . . . . .
H54A H 0.778050 0.187033 0.358207 0.045 Uiso 1 1 calc R U . . .
H54B H 0.787371 0.090617 0.320453 0.045 Uiso 1 1 calc R U . . .
C1 C 0.48306(15) -0.3165(4) 0.07992(10) 0.0339(8) Uani 1 1 d . . . . .
C17 C 0.54653(16) -0.0875(5) 0.07635(10) 0.0347(8) Uani 1 1 d . . . . .
H17 H 0.526561 0.023215 0.075133 0.042 Uiso 1 1 calc R U . . .
C49 C 0.73740(16) -0.0472(4) 0.35089(10) 0.0348(8) Uani 1 1 d . . . . .
H49 H 0.710271 -0.014643 0.367515 0.042 Uiso 1 1 calc R U . . .
C45 C 0.71785(17) -0.7466(5) 0.45953(11) 0.0418(9) Uani 1 1 d . . . . .
H45 H 0.703026 -0.847007 0.467492 0.050 Uiso 1 1 calc R U . . .
C47 C 0.72060(16) -0.5510(4) 0.40758(10) 0.0364(9) Uani 1 1 d . . . . .
H47 H 0.707728 -0.518851 0.380469 0.044 Uiso 1 1 calc R U . . .
C39 C 0.78797(17) -0.3015(5) 0.42496(10) 0.0402(9) Uani 1 1 d . . . . .
C18 C 0.60672(16) -0.0716(5) 0.06627(10) 0.0364(9) Uani 1 1 d . . . . .
H18A H 0.598942 -0.040687 0.037980 0.044 Uiso 1 1 calc R U . . .
H18B H 0.627641 -0.180161 0.070202 0.044 Uiso 1 1 calc R U . . .
C50 C 0.69825(16) -0.1526(4) 0.31637(10) 0.0359(9) Uani 1 1 d . . . . .
H50A H 0.724042 -0.194931 0.300134 0.043 Uiso 1 1 calc R U . . .
H50B H 0.681875 -0.249210 0.327411 0.043 Uiso 1 1 calc R U . . .
C51 C 0.64534(16) -0.0526(5) 0.28963(10) 0.0394(9) Uani 1 1 d . . . . .
H51A H 0.623011 -0.122496 0.267115 0.047 Uiso 1 1 calc R U . . .
H51B H 0.616980 -0.020283 0.305022 0.047 Uiso 1 1 calc R U . . .
C16 C 0.65040(16) -0.2692(5) 0.18532(10) 0.0403(9) Uani 1 1 d . . . . .
H16A H 0.663394 -0.157632 0.179266 0.048 Uiso 1 1 calc R U . . .
H16B H 0.627738 -0.256457 0.205371 0.048 Uiso 1 1 calc R U . . .
C19 C 0.64801(16) 0.0598(5) 0.09229(10) 0.0370(9) Uani 1 1 d . . . . .
H19A H 0.629109 0.170466 0.086116 0.044 Uiso 1 1 calc R U . . .
H19B H 0.651981 0.035899 0.120591 0.044 Uiso 1 1 calc R U . . .
C46 C 0.69786(17) -0.6947(5) 0.41946(11) 0.0410(9) Uani 1 1 d . . . . .
H46 H 0.668773 -0.758722 0.400694 0.049 Uiso 1 1 calc R U . . .
C28 C 0.76571(16) 0.3397(5) 0.10333(10) 0.0371(9) Uani 1 1 d . . . . .
C20 C 0.71089(17) 0.0626(5) 0.08556(11) 0.0414(9) Uani 1 1 d . . . . .
H20A H 0.728126 -0.050649 0.089568 0.050 Uiso 1 1 calc R U . . .
H20B H 0.706868 0.094496 0.057687 0.050 Uiso 1 1 calc R U . . .
C11 C 0.60788(16) -0.3456(5) 0.14687(10) 0.0361(9) Uani 1 1 d . . . . .
H11 H 0.632281 -0.353907 0.127371 0.043 Uiso 1 1 calc R U . . .
C44 C 0.75847(17) -0.6524(5) 0.48678(11) 0.0428(10) Uani 1 1 d . . . . .
H44 H 0.771976 -0.689631 0.513496 0.051 Uiso 1 1 calc R U . . .
C29 C 0.80687(16) 0.4108(5) 0.13748(11) 0.0398(9) Uani 1 1 d . . . . .
C53 C 0.70425(17) 0.2123(5) 0.30820(10) 0.0431(9) Uani 1 1 d . . . . .
H53A H 0.676885 0.249892 0.323828 0.052 Uiso 1 1 calc R U . . .
H53B H 0.719683 0.311637 0.297579 0.052 Uiso 1 1 calc R U . . .
C6 C 0.37723(16) -0.6082(5) 0.01034(11) 0.0436(10) Uani 1 1 d . . . . .
H6 H 0.363959 -0.630622 -0.017327 0.052 Uiso 1 1 calc R U . . .
C27 C 0.74436(17) 0.4295(5) 0.06788(11) 0.0424(9) Uani 1 1 d . . . . .
H27 H 0.715637 0.383159 0.045540 0.051 Uiso 1 1 calc R U . . .
C9 C 0.41743(16) -0.5508(5) 0.09221(11) 0.0402(9) Uani 1 1 d . . . . .
H9 H 0.431142 -0.533162 0.120055 0.048 Uiso 1 1 calc R U . . .
C23 C 0.81783(16) 0.2843(5) 0.16836(11) 0.0428(10) Uani 1 1 d . . . . .
C22 C 0.78377(16) 0.1423(5) 0.15183(11) 0.0401(9) Uani 1 1 d . . . . .
C34 C 0.48664(19) -0.2041(5) 0.18828(11) 0.0461(9) Uani 1 1 d . U . . .
H34A H 0.449227 -0.257734 0.172025 0.055 Uiso 0.840(4) 1 calc R U P A 1
H34B H 0.516061 -0.292516 0.199913 0.055 Uiso 0.840(4) 1 calc R U P A 1
H34C H 0.519303 -0.243128 0.211333 0.055 Uiso 0.160(4) 1 calc R U P A 2
H34D H 0.466441 -0.302012 0.173309 0.055 Uiso 0.160(4) 1 calc R U P A 2
C42 C 0.82108(18) -0.3964(5) 0.50496(11) 0.0497(11) Uani 1 1 d . . . . .
H42 H 0.832730 -0.430013 0.531984 0.060 Uiso 1 1 calc R U . . .
C7 C 0.35612(18) -0.7046(5) 0.03618(12) 0.0497(10) Uani 1 1 d . . . . .
H7 H 0.328090 -0.791309 0.026175 0.060 Uiso 1 1 calc R U . . .
C32 C 0.76690(17) 0.5890(5) 0.06673(12) 0.0484(10) Uani 1 1 d . . . . .
H32 H 0.753596 0.651993 0.043003 0.058 Uiso 1 1 calc R U . . .
C15 C 0.70683(17) -0.3775(5) 0.20272(11) 0.0483(10) Uani 1 1 d . . . . .
H15A H 0.731762 -0.381337 0.183818 0.058 Uiso 1 1 calc R U . . .
H15B H 0.731560 -0.327375 0.227747 0.058 Uiso 1 1 calc R U . . .
C14 C 0.68881(18) -0.5544(5) 0.21089(11) 0.0479(10) Uani 1 1 d . . . . .
H14A H 0.725684 -0.622864 0.220672 0.057 Uiso 1 1 calc R U . . .
H14B H 0.667382 -0.551737 0.231778 0.057 Uiso 1 1 calc R U . . .
C8 C 0.37615(18) -0.6745(5) 0.07768(12) 0.0483(10) Uani 1 1 d . . . . .
H8 H 0.361034 -0.739771 0.095367 0.058 Uiso 1 1 calc R U . . .
C33 C 0.51334(19) -0.0924(5) 0.16117(11) 0.0454(9) Uani 1 1 d . U . . .
H33 H 0.550373 -0.039715 0.178955 0.054 Uiso 0.840(4) 1 calc R U P A 1
H33A H 0.472632 -0.068972 0.142510 0.054 Uiso 0.160(4) 1 calc R U P A 2
C24 C 0.85334(17) 0.2795(6) 0.20862(12) 0.0514(11) Uani 1 1 d . . . . .
H24 H 0.877464 0.371863 0.220196 0.062 Uiso 1 1 calc R U . . .
C40 C 0.82661(19) -0.2034(5) 0.45400(11) 0.0517(11) Uani 1 1 d . U . . .
C21 C 0.78322(18) -0.0020(5) 0.17367(12) 0.0494(10) Uani 1 1 d . . . . .
H21 H 0.760262 -0.096262 0.162128 0.059 Uiso 1 1 calc R U . . .
C30 C 0.82876(17) 0.5729(5) 0.13530(12) 0.0474(10) Uani 1 1 d . . . . .
H30 H 0.856568 0.621692 0.157702 0.057 Uiso 1 1 calc R U . . .
C12 C 0.59121(18) -0.5252(5) 0.15519(11) 0.0466(10) Uani 1 1 d . . . . .
H12A H 0.565742 -0.522675 0.173777 0.056 Uiso 1 1 calc R U . . .
H12B H 0.567152 -0.576202 0.130094 0.056 Uiso 1 1 calc R U . . .
C13 C 0.64767(18) -0.6325(5) 0.17311(11) 0.0499(11) Uani 1 1 d . . . . .
H13A H 0.634783 -0.743856 0.179432 0.060 Uiso 1 1 calc R U . . .
H13B H 0.670698 -0.646146 0.153286 0.060 Uiso 1 1 calc R U . . .
C26 C 0.81796(18) -0.0015(6) 0.21329(13) 0.0567(12) Uani 1 1 d . . . . .
H26 H 0.818529 -0.097922 0.228949 0.068 Uiso 1 1 calc R U . . .
C25 C 0.85210(19) 0.1374(6) 0.23069(12) 0.0573(12) Uani 1 1 d . . . . .
H25 H 0.874572 0.133854 0.257864 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8433(2) -0.2493(5) 0.49475(11) 0.0571(12) Uani 1 1 d . . . . .
H41 H 0.868995 -0.180680 0.514337 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4287(2) 0.0366(6) 0.20489(13) 0.0401(11) Uani 0.840(4) 1 d . U P A 1
H36A H 0.421512 0.103207 0.226861 0.048 Uiso 0.840(4) 1 calc R U P A 1
H36B H 0.389368 -0.009877 0.189401 0.048 Uiso 0.840(4) 1 calc R U P A 1
C66 C 1.03336(19) 0.4372(6) 0.41903(14) 0.0575(12) Uani 1 1 d . . . . .
C71 C 0.8534(2) -0.2765(5) 0.35931(14) 0.0432(11) Uani 0.925(5) 1 d D U P B 1
H71 H 0.892617 -0.295360 0.380017 0.052 Uiso 0.925(5) 1 calc R U P B 1
C31 C 0.80908(17) 0.6597(5) 0.09999(13) 0.0525(11) Uani 1 1 d . . . . .
H31 H 0.824127 0.768220 0.098091 0.063 Uiso 1 1 calc R U . . .
C67 C 1.05272(18) 0.5102(6) 0.38779(15) 0.0571(12) Uani 1 1 d . . . . .
C38 C 0.4703(2) 0.0460(6) 0.14513(12) 0.0386(11) Uani 0.840(4) 1 d . U P A 1
H38A H 0.432722 -0.000674 0.127314 0.046 Uiso 0.840(4) 1 calc R U P A 1
H38B H 0.488575 0.120141 0.129119 0.046 Uiso 0.840(4) 1 calc R U P A 1
C76 C 0.8689(2) -0.1794(6) 0.32513(13) 0.0447(11) Uani 0.925(5) 1 d . U P B 1
H76A H 0.831319 -0.159359 0.303654 0.054 Uiso 0.925(5) 1 calc R U P B 1
H76B H 0.886371 -0.070393 0.335189 0.054 Uiso 0.925(5) 1 calc R U P B 1
C60 C 1.01930(18) 0.2451(6) 0.37013(13) 0.0538(11) Uani 1 1 d . . . . .
C35 C 0.4720(2) -0.1045(6) 0.22201(14) 0.0442(11) Uani 0.840(4) 1 d . U P A 1
H35A H 0.453343 -0.178676 0.237821 0.053 Uiso 0.840(4) 1 calc R U P A 1
H35B H 0.509794 -0.059043 0.239825 0.053 Uiso 0.840(4) 1 calc R U P A 1
C75 C 0.9143(2) -0.2746(6) 0.30812(14) 0.0528(12) Uani 0.925(5) 1 d . U P B 1
H75A H 0.921102 -0.212075 0.285437 0.063 Uiso 0.925(5) 1 calc R U P B 1
H75B H 0.953585 -0.283478 0.328732 0.063 Uiso 0.925(5) 1 calc R U P B 1
C37 C 0.4541(2) 0.1491(6) 0.17796(13) 0.0397(11) Uani 0.840(4) 1 d . U P A 1
H37A H 0.490686 0.206801 0.194076 0.048 Uiso 0.840(4) 1 calc R U P A 1
H37B H 0.423617 0.234154 0.165608 0.048 Uiso 0.840(4) 1 calc R U P A 1
C61 C 1.04269(17) 0.3880(6) 0.35639(14) 0.0559(12) Uani 1 1 d . . . . .
C55 C 0.8425(3) -0.0461(7) 0.43544(15) 0.0295(14) Uani 0.706(6) 1 d . . P B 1
H55 H 0.818934 0.052366 0.440053 0.035 Uiso 0.706(6) 1 calc R U P B 1
C74 C 0.8913(2) -0.4474(7) 0.29440(16) 0.0592(13) Uani 0.925(5) 1 d . U P B 1
H74A H 0.923149 -0.508660 0.286180 0.071 Uiso 0.925(5) 1 calc R U P B 1
H74B H 0.855568 -0.438152 0.271005 0.071 Uiso 0.925(5) 1 calc R U P B 1
C57 C 0.9279(3) 0.1320(7) 0.42307(16) 0.0328(12) Uani 0.706(6) 1 d D U P B 1
H57A H 0.910864 0.114783 0.394163 0.039 Uiso 0.706(6) 1 calc R U P B 1
H57B H 0.911063 0.236378 0.430388 0.039 Uiso 0.706(6) 1 calc R U P B 1
C59 C 1.00458(18) 0.1004(6) 0.34690(14) 0.0622(13) Uani 1 1 d . . . . .
H59 H 0.989888 0.004243 0.356837 0.075 Uiso 1 1 calc R U . . .
C64 C 1.0124(2) 0.1032(7) 0.30852(14) 0.0707(14) Uani 1 1 d . . . . .
H64 H 1.002530 0.008240 0.291953 0.085 Uiso 1 1 calc R U . . .
C58 C 0.9965(3) 0.1449(7) 0.43311(19) 0.0391(15) Uani 0.706(6) 1 d D U P B 1
H58A H 1.013223 0.172755 0.461550 0.047 Uiso 0.706(6) 1 calc R U P B 1
H58B H 1.013629 0.036940 0.428228 0.047 Uiso 0.706(6) 1 calc R U P B 1
C63 C 1.0346(2) 0.2460(8) 0.29476(16) 0.0784(16) Uani 1 1 d . . . . .
H63 H 1.039148 0.246024 0.268648 0.094 Uiso 1 1 calc R U . . .
C72 C 0.8286(2) -0.4498(6) 0.34430(16) 0.0579(13) Uani 0.925(5) 1 d . U P B 1
H72A H 0.820882 -0.513623 0.366515 0.069 Uiso 0.925(5) 1 calc R U P B 1
H72B H 0.789688 -0.437413 0.323509 0.069 Uiso 0.925(5) 1 calc R U P B 1
C56 C 0.9104(2) -0.0132(6) 0.44574(14) 0.0334(13) Uani 0.706(6) 1 d . U P B 1
H56A H 0.930884 -0.114620 0.440122 0.040 Uiso 0.706(6) 1 calc R U P B 1
H56B H 0.925593 0.009282 0.474560 0.040 Uiso 0.706(6) 1 calc R U P B 1
C65 C 1.0364(2) 0.5231(7) 0.45367(16) 0.0733(14) Uani 1 1 d . . . . .
H65 H 1.022401 0.474931 0.474226 0.088 Uiso 1 1 calc R U . . .
C62 C 1.0502(2) 0.3872(7) 0.31772(16) 0.0710(15) Uani 1 1 d . . . . .
H62 H 1.065677 0.481799 0.307694 0.085 Uiso 1 1 calc R U . . .
C68 C 1.0772(2) 0.6714(7) 0.39250(19) 0.0766(16) Uani 1 1 d . . . . .
H68 H 1.090958 0.721185 0.372047 0.092 Uiso 1 1 calc R U . . .
C73 C 0.8738(3) -0.5457(8) 0.3272(2) 0.0631(15) Uani 0.925(5) 1 d . U P B 1
H73A H 0.910764 -0.570097 0.348850 0.076 Uiso 0.925(5) 1 calc R U P B 1
H73B H 0.855489 -0.652616 0.316188 0.076 Uiso 0.925(5) 1 calc R U P B 1
C69 C 1.0808(3) 0.7557(7) 0.4271(2) 0.095(2) Uani 1 1 d . . . . .
H69 H 1.097125 0.864565 0.430555 0.114 Uiso 1 1 calc R U . . .
C70 C 1.0606(3) 0.6825(7) 0.4574(2) 0.0917(18) Uani 1 1 d . . . . .
H70 H 1.063428 0.743252 0.481115 0.110 Uiso 1 1 calc R U . . .
C36A C 0.4741(12) 0.073(3) 0.2226(7) 0.043(2) Uani 0.160(4) 1 d . U P A 2
H36C H 0.450350 0.140155 0.236543 0.051 Uiso 0.160(4) 1 calc R U P A 2
H36D H 0.511577 0.036668 0.242496 0.051 Uiso 0.160(4) 1 calc R U P A 2
C37A C 0.4905(12) 0.177(3) 0.1923(7) 0.041(2) Uani 0.160(4) 1 d . U P A 2
H37C H 0.515584 0.271635 0.205395 0.049 Uiso 0.160(4) 1 calc R U P A 2
H37D H 0.453222 0.222041 0.173668 0.049 Uiso 0.160(4) 1 calc R U P A 2
C38A C 0.5261(11) 0.074(3) 0.1687(7) 0.040(3) Uani 0.160(4) 1 d . U P A 2
H38C H 0.520808 0.129235 0.142797 0.048 Uiso 0.160(4) 1 calc R U P A 2
H38D H 0.569598 0.082309 0.183222 0.048 Uiso 0.160(4) 1 calc R U P A 2
C35A C 0.4355(14) -0.088(4) 0.2040(8) 0.044(3) Uani 0.160(4) 1 d . U P A 2
H35C H 0.400312 -0.057335 0.181546 0.053 Uiso 0.160(4) 1 calc R U P A 2
H35D H 0.420926 -0.147723 0.224227 0.053 Uiso 0.160(4) 1 calc R U P A 2
C56A C 0.8664(6) 0.0923(16) 0.4390(3) 0.038(2) Uani 0.294(6) 1 d . U P B 2
H56C H 0.884142 0.096106 0.468174 0.045 Uiso 0.294(6) 1 calc R U P B 2
H56D H 0.824373 0.134172 0.433229 0.045 Uiso 0.294(6) 1 calc R U P B 2
C57A C 0.9032(6) 0.211(2) 0.4194(4) 0.040(3) Uani 0.294(6) 1 d D U P B 2
H57C H 0.886817 0.200490 0.390292 0.048 Uiso 0.294(6) 1 calc R U P B 2
H57D H 0.894942 0.326243 0.426392 0.048 Uiso 0.294(6) 1 calc R U P B 2
C58A C 0.9724(6) 0.190(2) 0.4297(5) 0.047(3) Uani 0.294(6) 1 d D U P B 2
H58C H 0.988213 0.220620 0.457994 0.056 Uiso 0.294(6) 1 calc R U P B 2
H58D H 0.979597 0.069706 0.428038 0.056 Uiso 0.294(6) 1 calc R U P B 2
C55A C 0.8644(7) -0.0852(19) 0.4258(4) 0.036(3) Uani 0.294(6) 1 d . U P B 2
H55A H 0.905009 -0.130652 0.426141 0.043 Uiso 0.294(6) 1 calc R U P B 2
C71A C 0.825(3) -0.304(7) 0.3476(14) 0.050(3) Uani 0.075(5) 1 d D U P B 2
H71A H 0.787120 -0.371096 0.336008 0.059 Uiso 0.075(5) 1 calc R U P B 2
C72A C 0.874(3) -0.439(7) 0.3649(19) 0.054(3) Uani 0.075(5) 1 d . U P B 2
H72C H 0.858891 -0.504087 0.384280 0.065 Uiso 0.075(5) 1 calc R U P B 2
H72D H 0.910238 -0.379471 0.380222 0.065 Uiso 0.075(5) 1 calc R U P B 2
C73A C 0.896(3) -0.574(11) 0.337(2) 0.058(3) Uani 0.075(5) 1 d . U P B 2
H73C H 0.940785 -0.568519 0.341875 0.070 Uiso 0.075(5) 1 calc R U P B 2
H73D H 0.885351 -0.688308 0.342959 0.070 Uiso 0.075(5) 1 calc R U P B 2
C74A C 0.869(3) -0.536(9) 0.301(2) 0.056(4) Uani 0.075(5) 1 d . U P B 2
H74C H 0.825805 -0.557852 0.297527 0.068 Uiso 0.075(5) 1 calc R U P B 2
H74D H 0.882374 -0.621112 0.284425 0.068 Uiso 0.075(5) 1 calc R U P B 2
C75A C 0.871(3) -0.354(8) 0.2761(19) 0.054(3) Uani 0.075(5) 1 d . U P B 2
H75C H 0.844640 -0.358027 0.248416 0.065 Uiso 0.075(5) 1 calc R U P B 2
H75D H 0.912243 -0.321521 0.276440 0.065 Uiso 0.075(5) 1 calc R U P B 2
C76A C 0.839(3) -0.218(7) 0.3074(18) 0.048(3) Uani 0.075(5) 1 d . U P B 2
H76C H 0.867737 -0.124782 0.316552 0.058 Uiso 0.075(5) 1 calc R U P B 2
H76D H 0.800948 -0.169633 0.290579 0.058 Uiso 0.075(5) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C2 2.359(3) . ?
Si1 C1 1.887(4) . ?
Si1 C17 1.947(3) . ?
Si1 C11 1.906(4) . ?
Si1 C33 1.889(4) . ?
Si2 C49 1.891(4) . ?
Si2 C39 1.884(4) . ?
Si2 C40 2.355(4) . ?
Si2 C71 1.884(4) . ?
Si2 C55 2.009(5) . ?
Si2 C55A 1.842(15) . ?
Si2 C71A 1.890(11) . ?
N1 C28 1.396(5) . ?
N1 C20 1.464(4) . ?
N1 C22 1.411(4) . ?
N2 C66 1.400(5) . ?
N2 C60 1.402(5) . ?
N2 C58 1.485(6) . ?
N2 C58A 1.525(9) . ?
C5 C10 1.437(5) . ?
C5 C4 1.443(5) . ?
C5 C6 1.419(5) . ?
C10 C1 1.435(5) . ?
C10 C9 1.430(5) . ?
C2 C3 1.434(5) . ?
C2 C1 1.401(5) . ?
C2 C17 1.537(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(5) . ?
C43 C48 1.442(5) . ?
C43 C44 1.420(5) . ?
C43 C42 1.433(5) . ?
C4 H4 0.9500 . ?
C48 C47 1.413(5) . ?
C48 C39 1.427(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.537(5) . ?
C52 C53 1.532(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C49 1.547(5) . ?
C54 C53 1.538(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.547(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.415(5) . ?
C45 C44 1.367(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.383(5) . ?
C39 C40 1.397(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.542(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.542(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C11 1.556(5) . ?
C16 C15 1.543(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(5) . ?
C46 H46 0.9500 . ?
C28 C29 1.425(5) . ?
C28 C27 1.404(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.546(5) . ?
C44 H44 0.9500 . ?
C29 C23 1.458(5) . ?
C29 C30 1.411(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.380(5) . ?
C27 H27 0.9500 . ?
C27 C32 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.374(5) . ?
C23 C22 1.417(5) . ?
C23 C24 1.422(5) . ?
C22 C21 1.395(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C33 1.554(5) . ?
C34 C35 1.543(6) . ?
C34 C35A 1.71(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.378(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.420(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.414(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.535(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.534(5) . ?
C8 H8 0.9500 . ?
C33 H33 1.0000 . ?
C33 H33A 1.0000 . ?
C33 C38 1.494(6) . ?
C33 C38A 1.38(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(6) . ?
C40 C41 1.422(5) . ?
C40 C55 1.516(7) . ?
C40 C55A 1.767(14) . ?
C21 H21 0.9500 . ?
C21 C26 1.397(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.542(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.406(6) . ?
C25 H25 0.9500 . ?
C41 H41 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.521(7) . ?
C36 C37 1.538(6) . ?
C66 C67 1.420(6) . ?
C66 C65 1.384(6) . ?
C71 H71 1.0000 . ?
C71 C76 1.554(6) . ?
C71 C72 1.546(7) . ?
C31 H31 0.9500 . ?
C67 C61 1.448(6) . ?
C67 C68 1.408(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.548(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C75 1.543(6) . ?
C60 C61 1.412(6) . ?
C60 C59 1.410(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.521(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C61 C62 1.414(6) . ?
C55 H55 1.0000 . ?
C55 C56 1.526(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.539(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(7) . ?
C57 C56 1.531(7) . ?
C59 H59 0.9500 . ?
C59 C64 1.406(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.400(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C63 H63 0.9500 . ?
C63 C62 1.383(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.544(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C70 1.392(7) . ?
C62 H62 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.373(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C69 H69 0.9500 . ?
C69 C70 1.404(8) . ?
C70 H70 0.9500 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.49(3) . ?
C36A C35A 1.60(4) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.56(3) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.560(17) . ?
C56A C55A 1.50(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.540(11) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C55A H55A 1.0000 . ?
C71A H71A 1.0000 . ?
C71A C72A 1.56(8) . ?
C71A C76A 1.69(8) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.64(10) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.29(11) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.70(9) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.84(8) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?

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 C2 36.42(13) . . ?
C1 Si1 C17 76.66(15) . . ?
C1 Si1 C11 113.54(16) . . ?
C1 Si1 C33 120.71(17) . . ?
C17 Si1 C2 40.42(13) . . ?
C11 Si1 C2 118.37(14) . . ?
C11 Si1 C17 114.51(16) . . ?
C33 Si1 C2 130.83(16) . . ?
C33 Si1 C17 116.94(17) . . ?
C33 Si1 C11 110.80(17) . . ?
C49 Si2 C40 129.19(16) . . ?
C49 Si2 C55 113.6(2) . . ?
C39 Si2 C49 119.45(17) . . ?
C39 Si2 C40 36.37(14) . . ?
C39 Si2 C55 75.5(2) . . ?
C39 Si2 C71A 108(2) . . ?
C71 Si2 C49 115.45(18) . . ?
C71 Si2 C39 110.03(18) . . ?
C71 Si2 C40 115.32(19) . . ?
C71 Si2 C55 116.9(2) . . ?
C55 Si2 C40 39.66(18) . . ?
C55A Si2 C49 128.1(5) . . ?
C55A Si2 C39 83.1(4) . . ?
C55A Si2 C40 47.9(4) . . ?
C55A Si2 C71A 117(2) . . ?
C71A Si2 C49 101(2) . . ?
C71A Si2 C40 127.1(19) . . ?
C28 N1 C20 126.8(3) . . ?
C28 N1 C22 108.8(3) . . ?
C22 N1 C20 124.3(3) . . ?
C66 N2 C60 108.0(4) . . ?
C66 N2 C58 128.4(4) . . ?
C66 N2 C58A 119.1(8) . . ?
C60 N2 C58 123.2(4) . . ?
C60 N2 C58A 128.8(8) . . ?
C10 C5 C4 119.1(3) . . ?
C6 C5 C10 119.0(3) . . ?
C6 C5 C4 121.8(3) . . ?
C1 C10 C5 117.9(3) . . ?
C9 C10 C5 118.1(3) . . ?
C9 C10 C1 124.0(3) . . ?
C3 C2 Si1 171.8(3) . . ?
C3 C2 C17 130.7(3) . . ?
C1 C2 Si1 53.12(18) . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 C17 108.0(3) . . ?
C17 C2 Si1 55.23(16) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 H3 120.8 . . ?
C44 C43 C48 118.2(3) . . ?
C44 C43 C42 122.1(3) . . ?
C42 C43 C48 119.7(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 C5 122.5(3) . . ?
C3 C4 H4 118.7 . . ?
C47 C48 C43 118.7(3) . . ?
C47 C48 C39 124.2(3) . . ?
C39 C48 C43 117.1(3) . . ?
H52A C52 H52B 108.1 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C53 C52 C51 110.2(3) . . ?
H54A C54 H54B 107.9 . . ?
C49 C54 H54A 109.1 . . ?
C49 C54 H54B 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C53 C54 C49 112.4(3) . . ?
C10 C1 Si1 148.4(3) . . ?
C2 C1 Si1 90.5(2) . . ?
C2 C1 C10 120.7(3) . . ?
Si1 C17 H17 110.5 . . ?
C2 C17 Si1 84.4(2) . . ?
C2 C17 H17 110.5 . . ?
C18 C17 Si1 121.7(3) . . ?
C18 C17 C2 116.7(3) . . ?
C18 C17 H17 110.5 . . ?
Si2 C49 H49 106.2 . . ?
C54 C49 Si2 113.0(2) . . ?
C54 C49 H49 106.2 . . ?
C50 C49 Si2 113.6(2) . . ?
C50 C49 C54 111.0(3) . . ?
C50 C49 H49 106.2 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.1(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C39 Si2 147.7(3) . . ?
C40 C39 Si2 90.5(3) . . ?
C40 C39 C48 121.3(3) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.7(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 C49 112.2(3) . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C52 C51 C50 110.7(3) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
H16A C16 H16B 107.9 . . ?
C11 C16 H16A 109.2 . . ?
C11 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C11 112.1(3) . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 111.8(3) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
N1 C28 C29 109.2(3) . . ?
N1 C28 C27 129.3(3) . . ?
C27 C28 C29 121.6(4) . . ?
N1 C20 C19 113.6(3) . . ?
N1 C20 H20A 108.9 . . ?
N1 C20 H20B 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
Si1 C11 H11 106.4 . . ?
C16 C11 Si1 113.9(2) . . ?
C16 C11 H11 106.4 . . ?
C12 C11 Si1 113.6(3) . . ?
C12 C11 C16 109.6(3) . . ?
C12 C11 H11 106.4 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H44 119.1 . . ?
C28 C29 C23 106.3(3) . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 C23 134.3(4) . . ?
C52 C53 C54 111.0(3) . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C28 C27 H27 121.3 . . ?
C32 C27 C28 117.5(4) . . ?
C32 C27 H27 121.3 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C22 C23 C29 107.4(3) . . ?
C22 C23 C24 118.9(4) . . ?
C24 C23 C29 133.6(4) . . ?
N1 C22 C23 108.3(3) . . ?
C21 C22 N1 129.2(4) . . ?
C21 C22 C23 122.5(4) . . ?
H34A C34 H34B 107.9 . . ?
H34C C34 H34D 108.5 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 H34C 110.2 . . ?
C33 C34 H34D 110.2 . . ?
C33 C34 C35A 107.6(10) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C35 C34 C33 112.0(3) . . ?
C35A C34 H34C 110.2 . . ?
C35A C34 H34D 110.2 . . ?
C43 C42 H42 118.9 . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 H42 118.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C27 C32 H32 119.2 . . ?
C27 C32 C31 121.7(4) . . ?
C31 C32 H32 119.2 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 C16 111.0(3) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 C15 110.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
Si1 C33 H33 106.1 . . ?
Si1 C33 H33A 93.0 . . ?
C34 C33 Si1 113.8(3) . . ?
C34 C33 H33 106.1 . . ?
C34 C33 H33A 93.0 . . ?
C38 C33 Si1 114.7(3) . . ?
C38 C33 C34 109.3(3) . . ?
C38 C33 H33 106.1 . . ?
C38A C33 Si1 122.5(9) . . ?
C38A C33 C34 123.0(9) . . ?
C38A C33 H33A 93.0 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C39 C40 Si2 53.1(2) . . ?
C39 C40 C41 121.7(4) . . ?
C39 C40 C55 110.0(3) . . ?
C39 C40 C55A 102.1(6) . . ?
C41 C40 Si2 171.9(3) . . ?
C41 C40 C55 128.3(4) . . ?
C41 C40 C55A 131.8(6) . . ?
C55 C40 Si2 57.8(2) . . ?
C55A C40 Si2 50.7(5) . . ?
C22 C21 H21 121.5 . . ?
C22 C21 C26 117.0(4) . . ?
C26 C21 H21 121.5 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.2(3) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C14 C13 C12 111.7(3) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C21 C26 H26 119.0 . . ?
C21 C26 C25 122.0(4) . . ?
C25 C26 H26 119.0 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C42 C41 C40 118.0(4) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.5(4) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
N2 C66 C67 109.1(4) . . ?
C65 C66 N2 129.6(4) . . ?
C65 C66 C67 121.3(4) . . ?
Si2 C71 H71 106.4 . . ?
C76 C71 Si2 115.7(3) . . ?
C76 C71 H71 106.4 . . ?
C72 C71 Si2 111.7(3) . . ?
C72 C71 H71 106.4 . . ?
C72 C71 C76 109.6(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C66 C67 C61 106.7(4) . . ?
C68 C67 C66 119.5(5) . . ?
C68 C67 C61 133.8(5) . . ?
C33 C38 H38A 109.0 . . ?
C33 C38 H38B 109.0 . . ?
C33 C38 C37 113.1(3) . . ?
H38A C38 H38B 107.8 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C71 C76 H76A 109.2 . . ?
C71 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C75 C76 C71 111.9(3) . . ?
C75 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
N2 C60 C61 109.3(4) . . ?
N2 C60 C59 128.6(4) . . ?
C59 C60 C61 122.1(4) . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 C34 110.2(4) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C74 C75 C76 111.4(4) . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C36 C37 C38 110.5(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C60 C61 C67 106.9(4) . . ?
C60 C61 C62 118.9(5) . . ?
C62 C61 C67 134.2(5) . . ?
Si2 C55 H55 112.9 . . ?
C40 C55 Si2 82.6(3) . . ?
C40 C55 H55 112.9 . . ?
C40 C55 C56 113.4(4) . . ?
C56 C55 Si2 118.8(4) . . ?
C56 C55 H55 112.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C75 C74 C73 112.1(4) . . ?
H74A C74 H74B 107.9 . . ?
C73 C74 H74A 109.2 . . ?
C73 C74 H74B 109.2 . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C58 C57 C56 109.7(4) . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
C60 C59 H59 121.1 . . ?
C64 C59 C60 117.8(5) . . ?
C64 C59 H59 121.1 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 119.9(5) . . ?
C63 C64 H64 120.0 . . ?
N2 C58 C57 109.9(4) . . ?
N2 C58 H58A 109.7 . . ?
N2 C58 H58B 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C64 C63 H63 118.7 . . ?
C62 C63 C64 122.5(5) . . ?
C62 C63 H63 118.7 . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 C71 111.1(4) . . ?
C73 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C55 C56 C57 114.2(4) . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C66 C65 H65 121.1 . . ?
C66 C65 C70 117.9(5) . . ?
C70 C65 H65 121.1 . . ?
C61 C62 H62 120.6 . . ?
C63 C62 C61 118.8(5) . . ?
C63 C62 H62 120.6 . . ?
C67 C68 H68 120.5 . . ?
C69 C68 C67 119.0(5) . . ?
C69 C68 H68 120.5 . . ?
C74 C73 C72 112.1(4) . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C72 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.7(5) . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C69 121.6(6) . . ?
C65 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
H36C C36A H36D 107.8 . . ?
C37A C36A H36C 109.0 . . ?
C37A C36A H36D 109.0 . . ?
C37A C36A C35A 113(2) . . ?
C35A C36A H36C 109.0 . . ?
C35A C36A H36D 109.0 . . ?
C36A C37A H37C 109.5 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A C38A 111(2) . . ?
H37C C37A H37D 108.1 . . ?
C38A C37A H37C 109.5 . . ?
C38A C37A H37D 109.5 . . ?
C33 C38A C37A 120.3(18) . . ?
C33 C38A H38C 107.2 . . ?
C33 C38A H38D 107.2 . . ?
C37A C38A H38C 107.2 . . ?
C37A C38A H38D 107.2 . . ?
H38C C38A H38D 106.9 . . ?
C34 C35A H35C 111.2 . . ?
C34 C35A H35D 111.2 . . ?
C36A C35A C34 102.8(18) . . ?
C36A C35A H35C 111.2 . . ?
C36A C35A H35D 111.2 . . ?
H35C C35A H35D 109.1 . . ?
H56C C56A H56D 107.5 . . ?
C57A C56A H56C 108.5 . . ?
C57A C56A H56D 108.5 . . ?
C55A C56A H56C 108.5 . . ?
C55A C56A H56D 108.5 . . ?
C55A C56A C57A 115.1(11) . . ?
C56A C57A H57C 107.6 . . ?
C56A C57A H57D 107.6 . . ?
H57C C57A H57D 107.1 . . ?
C58A C57A C56A 118.7(11) . . ?
C58A C57A H57C 107.6 . . ?
C58A C57A H57D 107.6 . . ?
N2 C58A C57A 125.4(10) . . ?
N2 C58A H58C 106.0 . . ?
N2 C58A H58D 106.0 . . ?
C57A C58A H58C 106.0 . . ?
C57A C58A H58D 106.0 . . ?
H58C C58A H58D 106.3 . . ?
Si2 C55A H55A 113.4 . . ?
C40 C55A Si2 81.5(6) . . ?
C40 C55A H55A 113.4 . . ?
C56A C55A Si2 122.0(11) . . ?
C56A C55A C40 108.6(10) . . ?
C56A C55A H55A 113.4 . . ?
Si2 C71A H71A 103.4 . . ?
C72A C71A Si2 117(4) . . ?
C72A C71A H71A 103.4 . . ?
C72A C71A C76A 109(4) . . ?
C76A C71A Si2 119(4) . . ?
C76A C71A H71A 103.4 . . ?
C71A C72A H72C 106.6 . . ?
C71A C72A H72D 106.6 . . ?
C71A C72A C73A 123(5) . . ?
H72C C72A H72D 106.5 . . ?
C73A C72A H72C 106.6 . . ?
C73A C72A H72D 106.6 . . ?
C72A C73A H73C 110.4 . . ?
C72A C73A H73D 110.4 . . ?
H73C C73A H73D 108.6 . . ?
C74A C73A C72A 106(6) . . ?
C74A C73A H73C 110.4 . . ?
C74A C73A H73D 110.4 . . ?
C73A C74A H74C 105.0 . . ?
C73A C74A H74D 105.0 . . ?
C73A C74A C75A 129(7) . . ?
H74C C74A H74D 105.8 . . ?
C75A C74A H74C 105.0 . . ?
C75A C74A H74D 105.0 . . ?
C74A C75A H75C 112.0 . . ?
C74A C75A H75D 112.0 . . ?
C74A C75A C76A 99(4) . . ?
H75C C75A H75D 109.7 . . ?
C76A C75A H75C 112.0 . . ?
C76A C75A H75D 112.0 . . ?
C71A C76A C75A 117(4) . . ?
C71A C76A H76C 108.1 . . ?
C71A C76A H76D 108.1 . . ?
C75A C76A H76C 108.1 . . ?
C75A C76A H76D 108.1 . . ?
H76C C76A H76D 107.3 . . ?

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 C2 C1 C10 -174.4(4) . . . . ?
Si1 C2 C17 C18 122.8(3) . . . . ?
Si1 C17 C18 C19 -78.7(4) . . . . ?
Si1 C11 C12 C13 177.4(2) . . . . ?
Si1 C33 C38 C37 -175.3(3) . . . . ?
Si1 C33 C38A C37A 164.0(15) . . . . ?
Si2 C49 C50 C51 179.4(2) . . . . ?
Si2 C39 C40 C41 -172.5(4) . . . . ?
Si2 C39 C40 C55 10.9(4) . . . . ?
Si2 C39 C40 C55A -13.7(6) . . . . ?
Si2 C40 C55 C56 -118.2(5) . . . . ?
Si2 C40 C55A C56A 121.0(13) . . . . ?
Si2 C71 C76 C75 176.1(3) . . . . ?
Si2 C71 C72 C73 -174.5(4) . . . . ?
Si2 C55 C56 C57 78.0(5) . . . . ?
Si2 C71A C72A C73A 178(5) . . . . ?
Si2 C71A C76A C75A 172(4) . . . . ?
N1 C28 C29 C23 -1.6(4) . . . . ?
N1 C28 C29 C30 176.9(3) . . . . ?
N1 C28 C27 C32 -176.8(3) . . . . ?
N1 C22 C21 C26 -179.4(4) . . . . ?
N2 C66 C67 C61 1.6(5) . . . . ?
N2 C66 C67 C68 -177.1(4) . . . . ?
N2 C66 C65 C70 177.2(5) . . . . ?
N2 C60 C61 C67 0.9(5) . . . . ?
N2 C60 C61 C62 -177.9(4) . . . . ?
N2 C60 C59 C64 177.7(4) . . . . ?
C5 C10 C1 Si1 -167.7(4) . . . . ?
C5 C10 C1 C2 1.6(5) . . . . ?
C5 C10 C9 C8 0.5(5) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C10 C5 C4 C3 -1.1(5) . . . . ?
C10 C5 C6 C7 2.6(5) . . . . ?
C10 C9 C8 C7 1.3(6) . . . . ?
C2 Si1 C1 C10 170.9(6) . . . . ?
C2 Si1 C33 C34 112.5(3) . . . . ?
C2 Si1 C33 C38 -14.4(4) . . . . ?
C2 Si1 C33 C38A -77.7(13) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C17 C18 C19 -179.2(3) . . . . ?
C3 C2 C1 Si1 172.8(3) . . . . ?
C3 C2 C1 C10 -1.7(5) . . . . ?
C3 C2 C17 Si1 -172.8(4) . . . . ?
C3 C2 C17 C18 -50.0(5) . . . . ?
C43 C48 C47 C46 -0.9(5) . . . . ?
C43 C48 C39 Si2 165.1(4) . . . . ?
C43 C48 C39 C40 -2.9(5) . . . . ?
C43 C42 C41 C40 -1.6(7) . . . . ?
C4 C5 C10 C1 -0.3(5) . . . . ?
C4 C5 C10 C9 178.9(3) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C48 C43 C44 C45 -3.6(5) . . . . ?
C48 C43 C42 C41 -0.2(6) . . . . ?
C48 C47 C46 C45 -1.7(5) . . . . ?
C48 C39 C40 Si2 173.6(4) . . . . ?
C48 C39 C40 C41 1.1(6) . . . . ?
C48 C39 C40 C55 -175.4(4) . . . . ?
C48 C39 C40 C55A 159.9(6) . . . . ?
C54 C49 C50 C51 -52.0(4) . . . . ?
C1 Si1 C33 C34 68.9(3) . . . . ?
C1 Si1 C33 C38 -58.0(4) . . . . ?
C1 Si1 C33 C38A -121.3(13) . . . . ?
C1 C10 C9 C8 179.6(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C17 Si1 6.1(3) . . . . ?
C1 C2 C17 C18 128.9(3) . . . . ?
C17 Si1 C1 C10 175.7(5) . . . . ?
C17 Si1 C1 C2 4.8(2) . . . . ?
C17 Si1 C33 C34 158.9(3) . . . . ?
C17 Si1 C33 C38 32.0(4) . . . . ?
C17 Si1 C33 C38A -31.3(13) . . . . ?
C17 C2 C3 C4 179.0(3) . . . . ?
C17 C2 C1 Si1 -6.2(3) . . . . ?
C17 C2 C1 C10 179.3(3) . . . . ?
C17 C18 C19 C20 173.6(3) . . . . ?
C49 Si2 C39 C48 73.0(6) . . . . ?
C49 Si2 C39 C40 -117.2(3) . . . . ?
C49 Si2 C71 C76 40.8(4) . . . . ?
C49 Si2 C71 C72 -85.5(4) . . . . ?
C49 Si2 C55A C40 112.0(5) . . . . ?
C49 Si2 C55A C56A 5.3(14) . . . . ?
C49 Si2 C71A C72A -173(4) . . . . ?
C49 Si2 C71A C76A 53(5) . . . . ?
C49 C54 C53 C52 -55.3(4) . . . . ?
C49 C50 C51 C52 55.9(4) . . . . ?
C47 C48 C39 Si2 -15.8(7) . . . . ?
C47 C48 C39 C40 176.2(4) . . . . ?
C39 Si2 C49 C54 150.6(2) . . . . ?
C39 Si2 C49 C50 -81.8(3) . . . . ?
C39 Si2 C71 C76 179.7(3) . . . . ?
C39 Si2 C71 C72 53.4(4) . . . . ?
C39 Si2 C55A C40 -10.3(5) . . . . ?
C39 Si2 C55A C56A -116.9(11) . . . . ?
C39 Si2 C71A C72A -47(5) . . . . ?
C39 Si2 C71A C76A 179(4) . . . . ?
C39 C48 C47 C46 180.0(3) . . . . ?
C39 C40 C41 C42 1.2(7) . . . . ?
C39 C40 C55 Si2 -10.3(4) . . . . ?
C39 C40 C55 C56 -128.6(4) . . . . ?
C39 C40 C55A Si2 14.2(6) . . . . ?
C39 C40 C55A C56A 135.2(9) . . . . ?
C18 C19 C20 N1 -175.6(3) . . . . ?
C51 C52 C53 C54 58.2(4) . . . . ?
C16 C11 C12 C13 -53.9(4) . . . . ?
C16 C15 C14 C13 56.2(4) . . . . ?
C46 C45 C44 C43 1.0(6) . . . . ?
C28 N1 C20 C19 -95.6(4) . . . . ?
C28 N1 C22 C23 -1.7(4) . . . . ?
C28 N1 C22 C21 178.0(4) . . . . ?
C28 C29 C23 C22 0.6(4) . . . . ?
C28 C29 C23 C24 -179.1(4) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C28 C27 C32 C31 -0.8(6) . . . . ?
C20 N1 C28 C29 177.2(3) . . . . ?
C20 N1 C28 C27 -3.3(6) . . . . ?
C20 N1 C22 C23 -177.0(3) . . . . ?
C20 N1 C22 C21 2.7(6) . . . . ?
C11 Si1 C1 C10 64.4(5) . . . . ?
C11 Si1 C1 C2 -106.4(2) . . . . ?
C11 Si1 C33 C34 -67.4(3) . . . . ?
C11 Si1 C33 C38 165.7(3) . . . . ?
C11 Si1 C33 C38A 102.4(13) . . . . ?
C11 C16 C15 C14 -56.4(4) . . . . ?
C11 C12 C13 C14 55.5(4) . . . . ?
C44 C43 C48 C47 3.5(5) . . . . ?
C44 C43 C48 C39 -177.4(3) . . . . ?
C44 C43 C42 C41 179.6(4) . . . . ?
C44 C45 C46 C47 1.7(5) . . . . ?
C29 C28 C27 C32 2.6(5) . . . . ?
C29 C23 C22 N1 0.7(4) . . . . ?
C29 C23 C22 C21 -179.1(3) . . . . ?
C29 C23 C24 C25 177.8(4) . . . . ?
C29 C30 C31 C32 1.1(6) . . . . ?
C53 C52 C51 C50 -58.4(4) . . . . ?
C53 C54 C49 Si2 -179.4(2) . . . . ?
C53 C54 C49 C50 51.6(4) . . . . ?
C6 C5 C10 C1 178.5(3) . . . . ?
C6 C5 C10 C9 -2.4(5) . . . . ?
C6 C5 C4 C3 -179.8(3) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C27 C28 C29 C23 178.9(3) . . . . ?
C27 C28 C29 C30 -2.6(5) . . . . ?
C27 C32 C31 C30 -1.1(6) . . . . ?
C9 C10 C1 Si1 13.2(7) . . . . ?
C9 C10 C1 C2 -177.5(3) . . . . ?
C23 C29 C30 C31 178.7(4) . . . . ?
C23 C22 C21 C26 0.2(6) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C22 N1 C28 C29 2.0(4) . . . . ?
C22 N1 C28 C27 -178.5(3) . . . . ?
C22 N1 C20 C19 78.9(4) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C22 C21 C26 C25 0.0(6) . . . . ?
C34 C33 C38 C37 55.5(5) . . . . ?
C34 C33 C38A C37A -27(3) . . . . ?
C42 C43 C48 C47 -176.7(3) . . . . ?
C42 C43 C48 C39 2.5(5) . . . . ?
C42 C43 C44 C45 176.6(4) . . . . ?
C15 C16 C11 Si1 -176.9(2) . . . . ?
C15 C16 C11 C12 54.6(4) . . . . ?
C15 C14 C13 C12 -55.8(4) . . . . ?
C33 Si1 C1 C10 -70.7(5) . . . . ?
C33 Si1 C1 C2 118.4(2) . . . . ?
C33 C34 C35 C36 56.7(5) . . . . ?
C33 C34 C35A C36A -53.4(18) . . . . ?
C33 C38 C37 C36 -55.7(5) . . . . ?
C24 C23 C22 N1 -179.7(3) . . . . ?
C24 C23 C22 C21 0.6(5) . . . . ?
C40 Si2 C49 C54 107.7(3) . . . . ?
C40 Si2 C49 C50 -124.7(2) . . . . ?
C40 Si2 C39 C48 -169.8(7) . . . . ?
C40 Si2 C71 C76 -141.2(3) . . . . ?
C40 Si2 C71 C72 92.5(4) . . . . ?
C40 Si2 C55A C56A -106.6(14) . . . . ?
C40 Si2 C71A C72A -12(6) . . . . ?
C40 Si2 C71A C76A -146(3) . . . . ?
C40 C55 C56 C57 172.4(4) . . . . ?
C21 C26 C25 C24 -1.2(6) . . . . ?
C30 C29 C23 C22 -177.6(4) . . . . ?
C30 C29 C23 C24 2.8(7) . . . . ?
C41 C40 C55 Si2 173.4(5) . . . . ?
C41 C40 C55 C56 55.2(7) . . . . ?
C41 C40 C55A Si2 169.8(5) . . . . ?
C41 C40 C55A C56A -69.2(13) . . . . ?
C66 N2 C60 C61 0.1(5) . . . . ?
C66 N2 C60 C59 -179.3(4) . . . . ?
C66 N2 C58 C57 101.9(6) . . . . ?
C66 N2 C58A C57A 82.9(17) . . . . ?
C66 C67 C61 C60 -1.5(5) . . . . ?
C66 C67 C61 C62 177.0(5) . . . . ?
C66 C67 C68 C69 -1.1(7) . . . . ?
C66 C65 C70 C69 0.7(8) . . . . ?
C71 Si2 C49 C54 -74.6(3) . . . . ?
C71 Si2 C49 C50 53.0(3) . . . . ?
C71 Si2 C39 C48 -64.0(6) . . . . ?
C71 Si2 C39 C40 105.8(3) . . . . ?
C71 C76 C75 C74 55.6(5) . . . . ?
C71 C72 C73 C74 -55.0(7) . . . . ?
C67 C66 C65 C70 -1.7(7) . . . . ?
C67 C61 C62 C63 -178.7(5) . . . . ?
C67 C68 C69 C70 0.1(8) . . . . ?
C76 C71 C72 C73 56.0(5) . . . . ?
C76 C75 C74 C73 -53.3(5) . . . . ?
C60 N2 C66 C67 -1.1(5) . . . . ?
C60 N2 C66 C65 180.0(5) . . . . ?
C60 N2 C58 C57 -86.0(6) . . . . ?
C60 N2 C58A C57A -71.3(18) . . . . ?
C60 C61 C62 C63 -0.3(6) . . . . ?
C60 C59 C64 C63 0.6(6) . . . . ?
C35 C34 C33 Si1 174.1(3) . . . . ?
C35 C34 C33 C38 -56.2(5) . . . . ?
C35 C36 C37 C38 54.7(5) . . . . ?
C75 C74 C73 C72 53.5(6) . . . . ?
C37 C36 C35 C34 -55.8(6) . . . . ?
C61 C67 C68 C69 -179.4(5) . . . . ?
C61 C60 C59 C64 -1.7(6) . . . . ?
C55 Si2 C49 C54 64.4(3) . . . . ?
C55 Si2 C49 C50 -168.0(3) . . . . ?
C55 Si2 C39 C48 -177.8(6) . . . . ?
C55 Si2 C39 C40 -8.0(3) . . . . ?
C55 Si2 C71 C76 -96.8(4) . . . . ?
C55 Si2 C71 C72 136.9(4) . . . . ?
C55 C40 C41 C42 177.1(5) . . . . ?
C59 C60 C61 C67 -179.6(4) . . . . ?
C59 C60 C61 C62 1.6(6) . . . . ?
C59 C64 C63 C62 0.7(7) . . . . ?
C64 C63 C62 C61 -0.8(7) . . . . ?
C58 N2 C66 C67 172.0(4) . . . . ?
C58 N2 C66 C65 -6.9(8) . . . . ?
C58 N2 C60 C61 -173.4(4) . . . . ?
C58 N2 C60 C59 7.1(7) . . . . ?
C58 C57 C56 C55 -175.5(5) . . . . ?
C72 C71 C76 C75 -56.6(5) . . . . ?
C56 C57 C58 N2 174.6(5) . . . . ?
C65 C66 C67 C61 -179.4(4) . . . . ?
C65 C66 C67 C68 1.9(7) . . . . ?
C68 C67 C61 C60 177.0(5) . . . . ?
C68 C67 C61 C62 -4.5(8) . . . . ?
C68 C69 C70 C65 0.1(9) . . . . ?
C36A C37A C38A C33 34(3) . . . . ?
C37A C36A C35A C34 68(3) . . . . ?
C35A C34 C33 Si1 -152.2(11) . . . . ?
C35A C34 C33 C38A 38.1(17) . . . . ?
C35A C36A C37A C38A -57(3) . . . . ?
C56A C57A C58A N2 169.2(13) . . . . ?
C57A C56A C55A Si2 -93.5(14) . . . . ?
C57A C56A C55A C40 175.1(9) . . . . ?
C58A N2 C66 C67 -160.2(7) . . . . ?
C58A N2 C66 C65 20.8(9) . . . . ?
C58A N2 C60 C61 156.6(8) . . . . ?
C58A N2 C60 C59 -22.8(10) . . . . ?
C55A Si2 C49 C54 45.1(6) . . . . ?
C55A Si2 C49 C50 172.8(6) . . . . ?
C55A Si2 C39 C48 -156.9(8) . . . . ?
C55A Si2 C39 C40 12.9(6) . . . . ?
C55A Si2 C71A C72A 44(5) . . . . ?
C55A Si2 C71A C76A -90(4) . . . . ?
C55A C40 C41 C42 -150.5(8) . . . . ?
C55A C56A C57A C58A -68.1(17) . . . . ?
C71A Si2 C49 C54 -91(2) . . . . ?
C71A Si2 C49 C50 36(2) . . . . ?
C71A Si2 C39 C48 -41(2) . . . . ?
C71A Si2 C39 C40 129(2) . . . . ?
C71A Si2 C55A C40 -117(2) . . . . ?
C71A Si2 C55A C56A 136(2) . . . . ?
C71A C72A C73A C74A 4(10) . . . . ?
C72A C71A C76A C75A 35(6) . . . . ?
C72A C73A C74A C75A 58(10) . . . . ?
C73A C74A C75A C76A -60(9) . . . . ?
C74A C75A C76A C71A 3(6) . . . . ?
C76A C71A C72A C73A -44(8) . . . . ?

_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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.775
