# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_hpd842_auto
_database_code_depnum_ccdc_archive 'CCDC 2346068'
loop_
_audit_author_name
_audit_author_address
'Marlyn Rada'
;Univertity of Texas at San Antonio (UTSA)
United States of America
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 N O3 Si'
_chemical_formula_sum            'C26 H35 N O3 Si'
_chemical_formula_weight         437.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Si'
_chemical_oxdiff_usercomment     784
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.03320(10)
_cell_length_b                   11.3990(3)
_cell_length_c                   17.7451(3)
_cell_angle_alpha                84.659(2)
_cell_angle_beta                 88.405(2)
_cell_angle_gamma                83.737(2)
_cell_volume                     1207.63(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13988
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5250
_cell_measurement_theta_min      2.4880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 6 8 0.0114
-4 -1 3 0.0613
-1 -5 7 0.0244
4 1 -2 0.0412
0 5 -7 0.0441
-3 1 -7 0.0761
0 -6 -8 0.0408
3 0 8 0.0260

_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1673 5.5431 8.3775 -0.8146 -0.5588 0.1555
-3.7824 -1.1199 2.5658 -0.4506 0.6587 0.6026
-0.5383 -5.3448 7.1142 -0.4758 0.6908 -0.5444
3.8070 0.9439 -2.3439 0.4390 -0.6418 -0.6288
0.2758 5.3835 -7.0876 0.4537 -0.6585 0.6004
-2.9026 1.0693 -7.2464 0.3520 0.2393 0.9049
0.2210 -5.8550 -7.6340 0.7903 0.5433 -0.2833
2.8238 -0.4723 7.8548 -0.4228 -0.2880 -0.8592

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22726
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.687
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -19.00   0.50    0.23    --  -91.75  45.00 -60.00   64
  2  ω    -71.00 -19.00   0.50    0.23    --  -91.75  61.00 -60.00  104
  3  ω    -71.00 -19.00   0.50    0.23    --  -91.75  61.00-150.00  104
  4  ω    -71.00 -19.00   0.50    0.23    --  -91.75  61.00-180.00  104
  5  ω    -51.00 -19.00   0.50    0.23    --  -91.75  45.00-180.00   64
  6  ω    -51.00 -19.00   0.50    0.23    --  -91.75  45.00 -30.00   64
  7  ω    -51.00 -19.00   0.50    0.23    --  -91.75  45.00   0.00   64
  8  ω    -51.00 -19.00   0.50    0.23    --  -91.75  45.00  30.00   64
  9  ω    -85.00 -22.00   0.50    0.23    --  -91.75 125.00 -30.00  126
 10  ω   -119.00 -83.00   0.50    0.06    --  -46.90 -57.00-150.00   72
 11  ω   -119.00 -83.00   0.50    0.06    --  -46.90 -57.00-180.00   72
 12  ω    -80.00 -19.00   0.50    0.23    --  -91.75  95.00-129.00  122
 13  ω    -79.00  26.00   0.50    0.06    --  -46.90  95.00-129.00  210
 14  ω   -119.00 -83.00   0.50    0.06    --  -46.90 -57.00  90.00   72
 15  ω   -164.00-101.00   0.50    0.23    --  -91.75 -77.00 150.00  126
 16  ω   -164.00-101.00   0.50    0.23    --  -91.75 -77.00  90.00  126
 17  ω   -164.00-101.00   0.50    0.23    --  -91.75 -77.00-180.00  126
 18  ω   -164.00 -86.00   0.50    0.23    --  -91.75 -58.00-155.85  156
 19  ω   -164.00-100.00   0.50    0.23    --  -91.75 -94.00 -90.00  128
 20  ω   -164.00-100.00   0.50    0.23    --  -91.75 -94.00-120.00  128
 21  ω   -164.00 -83.00   0.50    0.23    --  -91.75 -95.00 120.00  162
 22  ω     32.00 119.00   0.50    0.06    --   46.90  54.00-171.48  174
 23  ω     83.00 119.00   0.50    0.06    --   46.90  57.00 -90.00   72
 24  ω     32.00 119.00   0.50    0.06    --   46.90  52.00-122.86  174
 25  ω     32.00 109.00   0.50    0.06    --   46.90  49.00 -66.17  154
 26  ω     31.00 119.00   0.50    0.06    --   46.90  55.00  96.75  176
 27  ω     32.00 119.00   0.50    0.06    --   46.90  53.00   0.59  174
 28  ω    -28.00  30.00   0.50    0.06    --   46.90 -19.00 120.00  116
 29  ω     34.00 101.00   0.50    0.23    --  106.91 -77.00  60.00  134
 30  ω     93.00 178.00   0.50    0.23    --  106.91  45.00 150.00  170
 31  ω    105.00 178.00   0.50    0.23    --  106.91  95.00-129.00  146
 32  ω    -28.00  30.00   0.50    0.06    --   46.90 -19.00-150.00  116
 33  ω    -27.00  43.00   0.50    0.06    --   46.90 -37.00-150.00  140
 34  ω     34.00  94.00   0.50    0.06    --   46.90-125.00-180.00  120
 35  ω     37.00 112.00   0.50    0.23    --  106.91-125.00-180.00  150
 36  ω     37.00 112.00   0.50    0.23    --  106.91-125.00 -90.00  150
 37  ω     34.00 106.00   0.50    0.23    --  106.91 -94.00-180.00  144
 38  ω     36.00 107.00   0.50    0.23    --  106.91-105.00 -38.48  142
 39  ω     34.00 106.00   0.50    0.23    --  106.91 -94.00 -30.00  144
 40  ω     37.00 112.00   0.50    0.23    --  106.91-125.00  90.00  150
 41  ω     34.00 105.00   0.50    0.23    --  106.91 -95.00 120.00  142
 42  ω     -9.00  79.00   0.50    0.06    --   46.90 -95.00 120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0718354000
_diffrn_orient_matrix_UB_12      -0.0263460000
_diffrn_orient_matrix_UB_13      -0.0812330000
_diffrn_orient_matrix_UB_21      -0.1381141000
_diffrn_orient_matrix_UB_22      -0.1065897000
_diffrn_orient_matrix_UB_23      0.0065764000
_diffrn_orient_matrix_UB_31      -0.2043851000
_diffrn_orient_matrix_UB_32      0.0811339000
_diffrn_orient_matrix_UB_33      -0.0310365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4388
_reflns_number_total             4794
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      0.992
_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)+(0.0481P)²+0.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0924
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C5(H5), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C19(H19), C18(H18), C3(H3), C4(H4), C25(H25), C21(H21), C24(H24),
 C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C13(H13A,H13B,
 H13C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C)
;
_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 0.62358(5) 0.69307(3) 0.11039(2) 0.01580(10) Uani 1 1 d . . . . .
O3 O 0.45366(14) 0.17005(7) 0.35558(5) 0.01994(19) Uani 1 1 d . . . . .
O2 O 0.35536(15) 0.35640(8) 0.38490(5) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.51233(15) 0.62669(8) 0.18909(5) 0.01972(19) Uani 1 1 d . . . . .
N1 N 0.40603(17) 0.52675(9) 0.17165(6) 0.0192(2) Uani 1 1 d . . . . .
C9 C 0.29359(19) 0.48829(10) 0.22872(7) 0.0163(2) Uani 1 1 d . . . . .
H9 H 0.294752 0.523732 0.275064 0.020 Uiso 1 1 calc R U . . .
C16 C 0.33009(19) 0.27661(10) 0.34679(7) 0.0158(2) Uani 1 1 d . . . . .
C1 C 0.16132(19) 0.38811(10) 0.22225(7) 0.0154(2) Uani 1 1 d . . . . .
C7 C -0.03365(19) 0.37207(10) 0.27605(7) 0.0166(2) Uani 1 1 d . . . . .
H7 H -0.161221 0.342061 0.251676 0.020 Uiso 1 1 calc R U . . .
C19 C 0.9387(2) -0.00340(11) 0.40388(7) 0.0195(3) Uani 1 1 d . . . . .
H19 H 1.030126 0.055572 0.384440 0.023 Uiso 1 1 calc R U . . .
C6 C 0.17065(19) 0.28038(10) 0.28412(7) 0.0150(2) Uani 1 1 d . . . . .
C20 C 1.0467(2) -0.12593(11) 0.41449(7) 0.0191(3) Uani 1 1 d . . . . .
C5 C 0.1916(2) 0.17172(10) 0.23477(7) 0.0167(2) Uani 1 1 d . . . . .
H5 H 0.245348 0.093567 0.262151 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7270(2) 0.03315(11) 0.41865(7) 0.0196(3) Uani 1 1 d . . . . .
H18 H 0.629876 -0.024374 0.435810 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0231(2) 0.26458(11) 0.13711(7) 0.0205(3) Uani 1 1 d . . . . .
H3 H -0.135125 0.286801 0.100354 0.025 Uiso 1 1 calc R U . . .
C4 C -0.0184(2) 0.17323(11) 0.18992(7) 0.0200(3) Uani 1 1 d . . . . .
H4 H -0.127224 0.118879 0.197942 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3496(2) 0.21802(11) 0.17152(7) 0.0185(3) Uani 1 1 d . . . . .
H8A H 0.490041 0.239993 0.191055 0.022 Uiso 1 1 calc R U . . .
H8B H 0.381650 0.162983 0.131652 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6344(2) 0.16004(11) 0.40961(7) 0.0200(3) Uani 1 1 d . . . . .
H17A H 0.577143 0.186127 0.458844 0.024 Uiso 1 1 calc R U . . .
H17B H 0.751459 0.210204 0.390458 0.024 Uiso 1 1 calc R U . . .
C26 C -0.1087(2) 0.45952(11) 0.33309(7) 0.0202(3) Uani 1 1 d . . . . .
H26A H 0.022190 0.484507 0.356133 0.030 Uiso 1 1 calc R U . . .
H26B H -0.201263 0.421889 0.372528 0.030 Uiso 1 1 calc R U . . .
H26C H -0.195585 0.528838 0.307579 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1831(2) 0.32647(11) 0.14651(7) 0.0178(2) Uani 1 1 d . . . . .
H2 H 0.229859 0.376901 0.100949 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9479(2) -0.21683(11) 0.45660(7) 0.0227(3) Uani 1 1 d . . . . .
H25 H 0.805045 -0.200365 0.479468 0.027 Uiso 1 1 calc R U . . .
C21 C 1.2574(2) -0.15298(12) 0.38189(7) 0.0225(3) Uani 1 1 d . . . . .
H21 H 1.327941 -0.092220 0.353452 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7229(2) 0.82932(11) 0.14490(7) 0.0197(3) Uani 1 1 d . . . . .
C24 C 1.0562(2) -0.33062(12) 0.46531(8) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.986831 -0.391474 0.494094 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8529(2) 0.59200(12) 0.07270(8) 0.0232(3) Uani 1 1 d . . . . .
H10A H 0.964609 0.568660 0.111871 0.035 Uiso 1 1 calc R U . . .
H10B H 0.922494 0.632615 0.028567 0.035 Uiso 1 1 calc R U . . .
H10C H 0.793001 0.521255 0.057729 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2654(3) -0.35673(12) 0.43236(8) 0.0287(3) Uani 1 1 d . . . . .
H23 H 1.338994 -0.434964 0.438513 0.034 Uiso 1 1 calc R U . . .
C22 C 1.3656(2) -0.26752(13) 0.39044(8) 0.0276(3) Uani 1 1 d . . . . .
H22 H 1.508270 -0.284584 0.367521 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8004(2) 0.90922(12) 0.07660(8) 0.0263(3) Uani 1 1 d . . . . .
H15A H 0.915381 0.864041 0.047738 0.039 Uiso 1 1 calc R U . . .
H15B H 0.861826 0.977496 0.094556 0.039 Uiso 1 1 calc R U . . .
H15C H 0.673153 0.936961 0.044051 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9162(2) 0.79496(12) 0.20012(8) 0.0270(3) Uani 1 1 d . . . . .
H13A H 0.864712 0.746166 0.244191 0.040 Uiso 1 1 calc R U . . .
H13B H 0.967649 0.866864 0.216709 0.040 Uiso 1 1 calc R U . . .
H13C H 1.039285 0.749951 0.174662 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4082(2) 0.73156(13) 0.03663(8) 0.0263(3) Uani 1 1 d . . . . .
H11A H 0.341755 0.660023 0.026522 0.039 Uiso 1 1 calc R U . . .
H11B H 0.477431 0.764989 -0.009977 0.039 Uiso 1 1 calc R U . . .
H11C H 0.291918 0.789954 0.054462 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5305(2) 0.89792(12) 0.18629(9) 0.0296(3) Uani 1 1 d . . . . .
H14A H 0.409313 0.924141 0.150936 0.044 Uiso 1 1 calc R U . . .
H14B H 0.583824 0.967098 0.205979 0.044 Uiso 1 1 calc R U . . .
H14C H 0.475601 0.846264 0.228347 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6839(9) . ?
Si1 C12 1.8834(13) . ?
Si1 C10 1.8530(13) . ?
Si1 C11 1.8594(13) . ?
O3 C16 1.3524(14) . ?
O3 C17 1.4600(14) . ?
O2 C16 1.2076(15) . ?
O1 N1 1.4286(13) . ?
N1 C9 1.2735(16) . ?
C9 C1 1.4773(16) . ?
C16 C6 1.4852(16) . ?
C1 C7 1.5101(16) . ?
C1 C6 1.5665(15) . ?
C1 C2 1.5694(16) . ?
C7 C6 1.5274(16) . ?
C7 C26 1.5123(17) . ?
C19 C20 1.4733(17) . ?
C19 C18 1.3262(18) . ?
C6 C5 1.5744(16) . ?
C20 C25 1.3975(18) . ?
C20 C21 1.3974(18) . ?
C5 C4 1.5123(17) . ?
C5 C8 1.5448(16) . ?
C18 C17 1.4885(17) . ?
C3 C4 1.3329(18) . ?
C3 C2 1.5160(17) . ?
C8 C2 1.5447(16) . ?
C25 C24 1.3844(19) . ?
C21 C22 1.3916(19) . ?
C12 C15 1.5403(17) . ?
C12 C13 1.5379(18) . ?
C12 C14 1.5363(18) . ?
C24 C23 1.391(2) . ?
C23 C22 1.386(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C12 103.03(5) . . ?
O1 Si1 C10 109.80(5) . . ?
O1 Si1 C11 110.36(5) . . ?
C10 Si1 C12 112.94(6) . . ?
C10 Si1 C11 108.82(6) . . ?
C11 Si1 C12 111.77(6) . . ?
C16 O3 C17 115.87(9) . . ?
N1 O1 Si1 110.72(7) . . ?
C9 N1 O1 110.23(10) . . ?
N1 C9 C1 119.46(11) . . ?
O3 C16 C6 110.78(10) . . ?
O2 C16 O3 122.62(11) . . ?
O2 C16 C6 126.57(11) . . ?
C9 C1 C7 119.05(10) . . ?
C9 C1 C6 121.33(10) . . ?
C9 C1 C2 117.67(10) . . ?
C7 C1 C6 59.50(7) . . ?
C7 C1 C2 120.80(10) . . ?
C6 C1 C2 102.77(9) . . ?
C1 C7 C6 62.09(7) . . ?
C1 C7 C26 122.41(10) . . ?
C26 C7 C6 124.90(10) . . ?
C18 C19 C20 126.77(12) . . ?
C16 C6 C1 118.18(10) . . ?
C16 C6 C7 122.16(10) . . ?
C16 C6 C5 117.34(10) . . ?
C1 C6 C5 102.13(9) . . ?
C7 C6 C1 58.41(7) . . ?
C7 C6 C5 119.47(10) . . ?
C25 C20 C19 122.68(11) . . ?
C21 C20 C19 119.09(11) . . ?
C21 C20 C25 118.23(12) . . ?
C4 C5 C6 109.77(9) . . ?
C4 C5 C8 99.82(10) . . ?
C8 C5 C6 99.16(9) . . ?
C19 C18 C17 123.09(12) . . ?
C4 C3 C2 107.38(11) . . ?
C3 C4 C5 107.65(11) . . ?
C2 C8 C5 93.18(9) . . ?
O3 C17 C18 107.07(10) . . ?
C3 C2 C1 109.32(10) . . ?
C3 C2 C8 99.61(10) . . ?
C8 C2 C1 99.47(9) . . ?
C24 C25 C20 120.67(13) . . ?
C22 C21 C20 121.03(13) . . ?
C15 C12 Si1 109.23(9) . . ?
C13 C12 Si1 110.58(9) . . ?
C13 C12 C15 109.83(11) . . ?
C14 C12 Si1 109.50(9) . . ?
C14 C12 C15 109.07(11) . . ?
C14 C12 C13 108.62(11) . . ?
C25 C24 C23 120.65(13) . . ?
C22 C23 C24 119.37(12) . . ?
C23 C22 C21 120.05(13) . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.250
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_hpd873_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2346069'
loop_
_audit_author_name
_audit_author_address
'Marlyn Rada'
;Univertity of Texas at San Antonio (UTSA)
United States of America
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H41 N3 O4 Si'
_chemical_formula_sum            'C35 H41 N3 O4 Si'
_chemical_formula_weight         595.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Si'
_chemical_oxdiff_usercomment     627
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.0714(2)
_cell_length_b                   14.8588(2)
_cell_length_c                   16.3784(2)
_cell_angle_alpha                90.5720(10)
_cell_angle_beta                 92.7850(10)
_cell_angle_gamma                107.3760(10)
_cell_volume                     3263.25(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23130
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9960
_cell_measurement_theta_min      4.1390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 10 0.0585
8 -7 -1 0.0543
-1 -2 -10 0.0694
-8 7 1 0.0374
-1 -2 10 0.0594
-4 -7 -1 0.0177
2 3 -10 0.0628
4 7 1 0.0432

_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.062
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2322 1.9393 10.2822 -0.0258 -0.1163 0.9929
7.9065 -7.0463 -1.1386 0.2336 0.9714 -0.0434
-0.6136 -1.6137 -10.2960 0.0147 0.0704 -0.9974
-7.8818 7.0579 1.2969 -0.2334 -0.9706 0.0589
-0.7228 -1.6874 10.4466 0.4051 -0.0995 0.9088
-4.4561 -6.5510 -0.8074 0.9198 -0.2205 -0.3247
1.6509 3.0238 -9.8056 -0.5852 0.1426 -0.7982
4.4595 6.5646 0.6624 -0.9240 0.2216 0.3117

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.829
_diffrn_reflns_theta_min         2.702
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -30.00   0.50    0.42    --  -46.65 -16.00  72.00  184
  2  ω     30.00 123.00   0.50    0.42    --   46.65  16.00-118.00  186
  3  ω    -28.00  29.00   0.50    0.42    --   46.65 -16.00  72.00  114
  4  ω   -167.00 -75.00   0.50    1.66    --  -91.75 -16.00  72.00  184
  5  ω     90.00 178.00   0.50    1.66    --  106.91  16.00-118.00  176
  6  ω   -118.00 -83.00   0.50    0.42    --  -46.65 -57.00 120.00   70
  7  ω    -29.00  30.00   0.50    0.42    --  -46.65  16.00-118.00  118
  8  ω   -118.00 -83.00   0.50    0.42    --  -46.65 -57.00   0.00   70
  9  ω    -30.00  29.00   0.50    0.42    --  -46.65  19.00 -60.00  118
 10  ω    -86.00 -13.00   0.50    0.42    --  -46.65 125.00-120.00  146
 11  ω     83.00 120.00   0.50    0.42    --   46.65  57.00   0.00   74
 12  ω    -25.00  63.00   0.50    0.42    --   46.65 -57.00  60.00  176
 13  ω     34.00  93.00   0.50    0.42    --   46.65-125.00 120.00  118
 14  ω    -51.00 -19.00   0.50    1.66    --  -91.75  45.00-150.00   64
 15  ω    -51.00 -19.00   0.50    1.66    --  -91.75  45.00  60.00   64
 16  ω   -164.00-100.00   0.50    1.66    --  -91.75 -94.00 150.00  128
 17  ω    -51.00 -19.00   0.50    1.66    --  -91.75  45.00-180.00   64
 18  ω    -51.00 -19.00   0.50    1.66    --  -91.75  45.00-120.00   64
 19  ω   -164.00 -90.00   0.50    1.66    --  -91.75 -60.00-110.28  148
 20  ω   -164.00-101.00   0.50    1.66    --  -91.75 -77.00-180.00  126
 21  ω   -162.00 -87.00   0.50    1.66    --  -91.75-125.00-180.00  150
 22  ω   -101.00 -19.00   0.50    1.66    --  -91.75  77.00  30.00  164
 23  ω   -164.00-101.00   0.50    1.66    --  -91.75 -77.00-150.00  126
 24  ω   -164.00-100.00   0.50    1.66    --  -91.75 -94.00  60.00  128
 25  ω    -85.00 -22.00   0.50    1.66    --  -91.75 125.00 -60.00  126
 26  ω    -71.00 -19.00   0.50    1.66    --  -91.75  61.00 120.00  104
 27  ω     34.00  71.00   0.50    1.66    --  106.91 -61.00 120.00   74
 28  ω     37.00 112.00   0.50    1.66    --  106.91-125.00  60.00  150
 29  ω     37.00 112.00   0.50    1.66    --  106.91-125.00 120.00  150
 30  ω     37.00 112.00   0.50    1.66    --  106.91-125.00  30.00  150
 31  ω     34.00 106.00   0.50    1.66    --  106.91 -94.00-120.00  144
 32  ω     34.00 106.00   0.50    1.66    --  106.91 -94.00 150.00  144
 33  ω     34.00  71.00   0.50    1.66    --  106.91 -61.00  60.00   74
 34  ω     37.00 112.00   0.50    1.66    --  106.91-125.00-180.00  150
 35  ω     38.00 108.00   0.50    1.66    --  106.91-111.00 -62.55  140
 36  ω     34.00 106.00   0.50    1.66    --  106.91 -94.00-180.00  144
 37  ω     37.00 112.00   0.50    1.66    --  106.91-125.00 -30.00  150
 38  ω     34.00  71.00   0.50    1.66    --  106.91 -61.00-120.00   74
 39  ω     34.00 106.00   0.50    1.66    --  106.91 -94.00  30.00  144
 40  ω     34.00  71.00   0.50    1.66    --  106.91 -61.00-150.00   74
 41  ω     39.00 119.00   0.50    1.66    --  106.91-134.00 -95.97  160
 42  ω     92.00 178.00   0.50    1.66    --  106.91  30.00 -30.00  172
 43  ω     34.00  71.00   0.50    1.66    --  106.91 -61.00  30.00   74
 44  ω     34.00 106.00   0.50    1.66    --  106.91 -94.00  90.00  144
 45  ω   -118.00 -31.00   0.50    0.42    --  -46.65 -55.00  26.88  174
 46  ω     31.00 120.00   0.50    0.42    --   46.65  55.00 158.42  178
 47  ω     31.00 120.00   0.50    0.42    --   46.65  54.00  -6.07  178
 48  ω     31.00 120.00   0.50    0.42    --   46.65  55.00-134.99  178
 49  ω     31.00 120.00   0.50    0.42    --   46.65  55.00 115.64  178
 50  ω     31.00 120.00   0.50    0.42    --   46.65  53.00 -74.43  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0591211000
_diffrn_orient_matrix_UB_12      -0.1024211000
_diffrn_orient_matrix_UB_13      0.0181468000
_diffrn_orient_matrix_UB_21      0.0950006000
_diffrn_orient_matrix_UB_22      -0.0299968000
_diffrn_orient_matrix_UB_23      -0.0077993000
_diffrn_orient_matrix_UB_31      0.0260408000
_diffrn_orient_matrix_UB_32      0.0204948000
_diffrn_orient_matrix_UB_33      0.0921092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20241
_reflns_number_total             23211
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         23211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5668(7)
 0.4332(7)
2. 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
3.a Ternary CH refined with riding coordinates:
 C4(H4), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C2(H2A,H2B), C55(H55A,H55B), C56(H56A,H56B), C20(H20A,H20B),
 C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C64(H64), C18(H18), C53(H53), C43(H43), C29(H29), C47(H47), C8(H8),
 C44(H44), C12(H12), C16(H16), C45(H45), C23(H23), C17(H17), C50(H50), C9(H9),
 C27(H27), C62(H62), C49(H49), C58(H58), C15(H15), C10(H10), C46(H46), C61(H61),
  C60(H60), C51(H51), C52(H52), C24(H24), C26(H26), C11(H11), C25(H25), C59(H59)
3.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C68(H68A,H68B,H68C), C28(H28A,H28B,H28C), C33(H33A,H33B,
 H33C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C34(H34A,H34B,H34C), C31(H31A,
 H31B,H31C), C66(H66A,H66B,H66C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C),
 C65(H65A,H65B,H65C)
;
_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 0.22506(7) 0.82634(7) 0.41650(6) 0.0547(2) Uani 1 1 d . . . . .
Si2 Si 0.75497(7) 0.80130(7) 1.10785(6) 0.0539(2) Uani 1 1 d . . . . .
O3 O 0.15555(15) 0.32425(14) 0.56219(12) 0.0477(5) Uani 1 1 d . . . . .
O6 O 0.59556(16) 0.43989(15) 1.00619(12) 0.0493(5) Uani 1 1 d . . . . .
O7 O 0.63941(15) 0.32113(14) 0.94961(12) 0.0468(5) Uani 1 1 d . . . . .
O5 O 0.70239(15) 0.72575(15) 0.79559(13) 0.0499(5) Uani 1 1 d . . . . .
O2 O 0.09800(16) 0.43106(15) 0.49703(12) 0.0507(5) Uani 1 1 d . . . . .
O4 O 0.17024(16) 0.71576(15) 0.44348(13) 0.0534(5) Uani 1 1 d . . . . .
O8 O 0.67427(16) 0.72722(15) 1.04132(13) 0.0508(5) Uani 1 1 d . . . . .
O1 O 0.22540(16) 0.74536(16) 0.69292(14) 0.0566(5) Uani 1 1 d . . . . .
N2 N 0.39381(18) 0.62613(18) 0.63513(14) 0.0447(5) Uani 1 1 d . . . . .
N1 N 0.30203(18) 0.63991(18) 0.65419(14) 0.0455(6) Uani 1 1 d . . . . .
N4 N 0.77937(18) 0.62107(17) 0.83920(14) 0.0436(5) Uani 1 1 d . . . . .
N5 N 0.87179(17) 0.60637(17) 0.86026(14) 0.0428(5) Uani 1 1 d . . . . .
N6 N 0.72106(19) 0.68166(18) 0.98530(15) 0.0474(6) Uani 1 1 d . . . . .
N3 N 0.2239(2) 0.68735(19) 0.50940(15) 0.0506(6) Uani 1 1 d . . . . .
C54 C 0.6361(2) 0.4103(2) 0.95319(18) 0.0433(6) Uani 1 1 d . . . . .
C1 C 0.3916(2) 0.5384(2) 0.63322(17) 0.0444(6) Uani 1 1 d . . . . .
C36 C 0.8678(2) 0.5185(2) 0.86644(17) 0.0431(6) Uani 1 1 d . . . . .
C38 C 0.6832(2) 0.4640(2) 0.88178(17) 0.0426(6) Uani 1 1 d . . . . .
C3 C 0.2043(2) 0.4765(2) 0.61954(17) 0.0444(6) Uani 1 1 d . . . . .
C41 C 0.7801(2) 0.7045(2) 0.80300(17) 0.0447(6) Uani 1 1 d . . . . .
C6 C 0.3034(2) 0.7257(2) 0.68818(18) 0.0487(7) Uani 1 1 d . . . . .
C19 C 0.1481(2) 0.4118(2) 0.55230(18) 0.0446(6) Uani 1 1 d . . . . .
C57 C 0.7108(2) 0.1664(2) 1.01617(18) 0.0464(7) Uani 1 1 d . . . . .
C42 C 0.8744(2) 0.7642(2) 0.76943(17) 0.0450(6) Uani 1 1 d . . . . .
C13 C 0.4864(2) 0.5192(2) 0.61637(17) 0.0445(7) Uani 1 1 d . . . . .
C7 C 0.3994(2) 0.7897(2) 0.72484(18) 0.0477(7) Uani 1 1 d . . . . .
C40 C 0.6894(2) 0.5679(2) 0.87674(17) 0.0423(6) Uani 1 1 d . . . . .
C5 C 0.2084(2) 0.5808(2) 0.61785(18) 0.0455(7) Uani 1 1 d . . . . .
C4 C 0.1415(2) 0.5161(2) 0.67524(18) 0.0472(7) Uani 1 1 d . . . . .
H4 H 0.168120 0.525152 0.733444 0.057 Uiso 1 1 calc R U . . .
C48 C 0.9645(2) 0.5001(2) 0.88600(17) 0.0444(6) Uani 1 1 d . . . . .
C37 C 0.7726(2) 0.4408(2) 0.84845(19) 0.0474(7) Uani 1 1 d . . . . .
H37A H 0.778418 0.381960 0.873037 0.057 Uiso 1 1 calc R U . . .
H37B H 0.761647 0.429752 0.788549 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4879(2) 0.4294(2) 0.59077(18) 0.0492(7) Uani 1 1 d . . . . .
H14 H 0.427306 0.379466 0.583746 0.059 Uiso 1 1 calc R U . . .
C64 C 0.6565(2) 0.6196(2) 0.94246(17) 0.0431(6) Uani 1 1 d . . . . .
H64 H 0.587723 0.606131 0.952125 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5766(2) 0.5908(2) 0.62651(18) 0.0489(7) Uani 1 1 d . . . . .
H18 H 0.576880 0.651979 0.644117 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3004(2) 0.4616(2) 0.65486(19) 0.0478(7) Uani 1 1 d . . . . .
H2A H 0.298229 0.458747 0.715122 0.057 Uiso 1 1 calc R U . . .
H2B H 0.305121 0.400319 0.634195 0.057 Uiso 1 1 calc R U . . .
C53 C 0.9681(2) 0.4130(2) 0.91543(18) 0.0470(7) Uani 1 1 d . . . . .
H53 H 0.908009 0.364051 0.922794 0.056 Uiso 1 1 calc R U . . .
C43 C 0.9346(2) 0.7284(2) 0.72209(18) 0.0481(7) Uani 1 1 d . . . . .
H43 H 0.920370 0.662059 0.714753 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2227(2) 0.1650(2) 0.49935(19) 0.0484(7) Uani 1 1 d . . . . .
C55 C 0.5885(2) 0.2610(2) 1.0130(2) 0.0509(7) Uani 1 1 d . . . . .
H55A H 0.516486 0.255370 1.009193 0.061 Uiso 1 1 calc R U . . .
H55B H 0.616459 0.287814 1.067671 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1663(2) 0.6208(2) 0.54773(18) 0.0460(7) Uani 1 1 d . . . . .
H29 H 0.097413 0.597216 0.531600 0.055 Uiso 1 1 calc R U . . .
C47 C 0.8960(2) 0.8618(2) 0.77983(19) 0.0494(7) Uani 1 1 d . . . . .
H47 H 0.854880 0.887179 0.811567 0.059 Uiso 1 1 calc R U . . .
C56 C 0.6037(2) 0.1650(2) 1.0002(2) 0.0510(7) Uani 1 1 d . . . . .
H56A H 0.561140 0.119584 1.037043 0.061 Uiso 1 1 calc R U . . .
H56B H 0.581997 0.142548 0.943209 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4646(2) 0.7584(2) 0.77537(18) 0.0498(7) Uani 1 1 d . . . . .
H8 H 0.454666 0.692717 0.780856 0.060 Uiso 1 1 calc R U . . .
C44 C 1.0151(2) 0.7884(2) 0.68555(18) 0.0522(7) Uani 1 1 d . . . . .
H44 H 1.055739 0.763336 0.653093 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4155(3) 0.8858(2) 0.7158(2) 0.0557(8) Uani 1 1 d . . . . .
H12 H 0.370948 0.907814 0.681862 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6662(2) 0.4847(2) 0.58631(18) 0.0525(7) Uani 1 1 d . . . . .
H16 H 0.727461 0.472859 0.576555 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0966(2) 0.2545(2) 0.50317(19) 0.0509(7) Uani 1 1 d . . . . .
H20A H 0.114146 0.274686 0.447005 0.061 Uiso 1 1 calc R U . . .
H20B H 0.024775 0.246619 0.508299 0.061 Uiso 1 1 calc R U . . .
C45 C 1.0365(2) 0.8851(3) 0.69617(19) 0.0558(8) Uani 1 1 d . . . . .
H45 H 1.091573 0.926465 0.670863 0.067 Uiso 1 1 calc R U . . .
C39 C 0.6136(2) 0.4966(2) 0.82237(17) 0.0447(6) Uani 1 1 d . . . . .
H39 H 0.632013 0.497020 0.764136 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2465(2) 0.1617(2) 0.41817(19) 0.0519(7) Uani 1 1 d . . . . .
H23 H 0.196618 0.158053 0.375960 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6658(2) 0.5741(2) 0.61132(18) 0.0515(7) Uani 1 1 d . . . . .
H17 H 0.726732 0.623779 0.618001 0.062 Uiso 1 1 calc R U . . .
C50 C 1.1445(2) 0.5548(2) 0.89396(18) 0.0490(7) Uani 1 1 d . . . . .
H50 H 1.204881 0.603465 0.886934 0.059 Uiso 1 1 calc R U . . .
C63 C 0.5029(2) 0.4740(2) 0.83204(18) 0.0480(7) Uani 1 1 d . . . . .
H63A H 0.467914 0.415085 0.802055 0.072 Uiso 1 1 calc R U . . .
H63B H 0.479568 0.525327 0.810212 0.072 Uiso 1 1 calc R U . . .
H63C H 0.489271 0.466907 0.890118 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5443(2) 0.8231(2) 0.81792(19) 0.0544(8) Uani 1 1 d . . . . .
H9 H 0.587916 0.801506 0.853293 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2967(3) 0.1701(2) 0.5600(2) 0.0552(8) Uani 1 1 d . . . . .
H27 H 0.282050 0.172259 0.615900 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1186(2) 0.1623(2) 0.5200(2) 0.0544(8) Uani 1 1 d . . . . .
H21A H 0.109980 0.147990 0.578591 0.065 Uiso 1 1 calc R U . . .
H21B H 0.069892 0.110896 0.487582 0.065 Uiso 1 1 calc R U . . .
C62 C 0.7537(3) 0.1799(2) 1.09529(19) 0.0521(7) Uani 1 1 d . . . . .
H62 H 0.715672 0.189621 1.139073 0.062 Uiso 1 1 calc R U . . .
C49 C 1.0535(2) 0.5701(2) 0.87542(18) 0.0487(7) Uani 1 1 d . . . . .
H49 H 1.051975 0.629410 0.855181 0.058 Uiso 1 1 calc R U . . .
C68 C 0.5862(3) 0.8113(2) 1.1877(2) 0.0591(8) Uani 1 1 d . . . . .
H68A H 0.545957 0.766393 1.145936 0.089 Uiso 1 1 calc R U . . .
H68B H 0.547136 0.850719 1.207910 0.089 Uiso 1 1 calc R U . . .
H68C H 0.605217 0.776701 1.233112 0.089 Uiso 1 1 calc R U . . .
C58 C 0.7675(2) 0.1523(2) 0.95375(19) 0.0534(8) Uani 1 1 d . . . . .
H58 H 0.739443 0.142996 0.899233 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5776(3) 0.4133(2) 0.57568(19) 0.0541(8) Uani 1 1 d . . . . .
H15 H 0.577889 0.352335 0.557831 0.065 Uiso 1 1 calc R U . . .
C10 C 0.5600(3) 0.9185(3) 0.8088(2) 0.0580(8) Uani 1 1 d . . . . .
H10 H 0.613914 0.962807 0.838328 0.070 Uiso 1 1 calc R U . . .
C46 C 0.9771(2) 0.9212(2) 0.7439(2) 0.0547(8) Uani 1 1 d . . . . .
H46 H 0.992403 0.987555 0.751973 0.066 Uiso 1 1 calc R U . . .
C61 C 0.8509(3) 0.1792(2) 1.1112(2) 0.0562(8) Uani 1 1 d . . . . .
H61 H 0.879078 0.188458 1.165607 0.067 Uiso 1 1 calc R U . . .
C28 C 0.0293(2) 0.4893(2) 0.6664(2) 0.0521(7) Uani 1 1 d . . . . .
H28A H 0.007289 0.473410 0.608924 0.078 Uiso 1 1 calc R U . . .
H28B H 0.007106 0.542388 0.684546 0.078 Uiso 1 1 calc R U . . .
H28C H 0.000497 0.434542 0.699903 0.078 Uiso 1 1 calc R U . . .
C60 C 0.9066(3) 0.1652(3) 1.0488(2) 0.0606(8) Uani 1 1 d . . . . .
H60 H 0.973491 0.165057 1.059793 0.073 Uiso 1 1 calc R U . . .
C51 C 1.1469(2) 0.4673(2) 0.92304(18) 0.0513(7) Uani 1 1 d . . . . .
H51 H 1.209024 0.456042 0.935253 0.062 Uiso 1 1 calc R U . . .
C67 C 0.6799(3) 0.8737(2) 1.1504(2) 0.0562(8) Uani 1 1 d . . . . .
C52 C 1.0594(3) 0.3980(2) 0.93385(19) 0.0517(7) Uani 1 1 d . . . . .
H52 H 1.061298 0.338869 0.954217 0.062 Uiso 1 1 calc R U . . .
C24 C 0.3411(3) 0.1635(2) 0.3976(2) 0.0572(8) Uani 1 1 d . . . . .
H24 H 0.356099 0.161182 0.341869 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1637(3) 0.8335(2) 0.3139(2) 0.0554(8) Uani 1 1 d . . . . .
C26 C 0.3912(3) 0.1719(3) 0.5398(2) 0.0606(8) Uani 1 1 d . . . . .
H26 H 0.441166 0.175386 0.581869 0.073 Uiso 1 1 calc R U . . .
C33 C 0.2086(3) 0.9312(2) 0.2787(2) 0.0569(8) Uani 1 1 d . . . . .
H33A H 0.194188 0.978994 0.313581 0.085 Uiso 1 1 calc R U . . .
H33B H 0.179392 0.932790 0.223394 0.085 Uiso 1 1 calc R U . . .
H33C H 0.280945 0.944396 0.276642 0.085 Uiso 1 1 calc R U . . .
C70 C 0.7441(3) 0.9441(2) 1.2148(2) 0.0594(8) Uani 1 1 d . . . . .
H70A H 0.764788 0.909663 1.259663 0.089 Uiso 1 1 calc R U . . .
H70B H 0.705416 0.983182 1.236221 0.089 Uiso 1 1 calc R U . . .
H70C H 0.803354 0.984482 1.189904 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4971(3) 0.9495(3) 0.7566(2) 0.0618(9) Uani 1 1 d . . . . .
H11 H 0.509749 1.015156 0.748441 0.074 Uiso 1 1 calc R U . . .
C69 C 0.6494(3) 0.9295(3) 1.0800(2) 0.0629(9) Uani 1 1 d . . . . .
H69A H 0.709361 0.971370 1.057153 0.094 Uiso 1 1 calc R U . . .
H69B H 0.608986 0.967261 1.100952 0.094 Uiso 1 1 calc R U . . .
H69C H 0.610435 0.885427 1.037191 0.094 Uiso 1 1 calc R U . . .
C25 C 0.4141(3) 0.1688(3) 0.4590(2) 0.0606(8) Uani 1 1 d . . . . .
H25 H 0.479420 0.170243 0.445571 0.073 Uiso 1 1 calc R U . . .
C59 C 0.8651(3) 0.1514(3) 0.9697(2) 0.0618(9) Uani 1 1 d . . . . .
H59 H 0.903308 0.141241 0.926166 0.074 Uiso 1 1 calc R U . . .
C34 C 0.0520(3) 0.8105(3) 0.3158(2) 0.0656(9) Uani 1 1 d . . . . .
H34A H 0.024362 0.747598 0.337976 0.098 Uiso 1 1 calc R U . . .
H34B H 0.023421 0.811733 0.260202 0.098 Uiso 1 1 calc R U . . .
H34C H 0.035518 0.857300 0.350494 0.098 Uiso 1 1 calc R U . . .
C31 C 0.1982(3) 0.9078(3) 0.4948(2) 0.0695(10) Uani 1 1 d . . . . .
H31A H 0.126930 0.901941 0.491210 0.104 Uiso 1 1 calc R U . . .
H31B H 0.236803 0.972962 0.484394 0.104 Uiso 1 1 calc R U . . .
H31C H 0.217048 0.890787 0.549605 0.104 Uiso 1 1 calc R U . . .
C66 C 0.8663(3) 0.8706(3) 1.0581(3) 0.0769(11) Uani 1 1 d . . . . .
H66A H 0.897625 0.827953 1.031872 0.115 Uiso 1 1 calc R U . . .
H66B H 0.913530 0.910770 1.099094 0.115 Uiso 1 1 calc R U . . .
H66C H 0.847287 0.910161 1.016735 0.115 Uiso 1 1 calc R U . . .
C30 C 0.3600(3) 0.8531(3) 0.4136(3) 0.0785(12) Uani 1 1 d . . . . .
H30A H 0.388166 0.846105 0.468254 0.118 Uiso 1 1 calc R U . . .
H30B H 0.388613 0.918064 0.396118 0.118 Uiso 1 1 calc R U . . .
H30C H 0.375781 0.809556 0.374961 0.118 Uiso 1 1 calc R U . . .
C35 C 0.1840(3) 0.7575(3) 0.2563(2) 0.0704(10) Uani 1 1 d . . . . .
H35A H 0.256033 0.770761 0.251804 0.106 Uiso 1 1 calc R U . . .
H35B H 0.152205 0.759282 0.202020 0.106 Uiso 1 1 calc R U . . .
H35C H 0.156443 0.694871 0.279024 0.106 Uiso 1 1 calc R U . . .
C65 C 0.7919(3) 0.7302(3) 1.1906(2) 0.0732(11) Uani 1 1 d . . . . .
H65A H 0.732545 0.694572 1.218226 0.110 Uiso 1 1 calc R U . . .
H65B H 0.839153 0.772579 1.230307 0.110 Uiso 1 1 calc R U . . .
H65C H 0.823407 0.686343 1.166597 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O4 1.668(2) . ?
Si1 C32 1.870(3) . ?
Si1 C31 1.881(4) . ?
Si1 C30 1.823(4) . ?
Si2 O8 1.673(2) . ?
Si2 C67 1.869(3) . ?
Si2 C66 1.832(4) . ?
Si2 C65 1.874(4) . ?
O3 C19 1.346(3) . ?
O3 C20 1.444(4) . ?
O6 C54 1.209(3) . ?
O7 C54 1.341(3) . ?
O7 C55 1.448(3) . ?
O5 C41 1.226(3) . ?
O2 C19 1.209(3) . ?
O4 N3 1.426(3) . ?
O8 N6 1.430(3) . ?
O1 C6 1.223(4) . ?
N2 N1 1.415(3) . ?
N2 C1 1.295(4) . ?
N1 C6 1.380(4) . ?
N1 C5 1.444(4) . ?
N4 N5 1.409(3) . ?
N4 C41 1.377(4) . ?
N4 C40 1.447(4) . ?
N5 C36 1.295(4) . ?
N6 C64 1.262(4) . ?
N3 C29 1.269(4) . ?
C54 C38 1.491(4) . ?
C1 C13 1.482(4) . ?
C1 C2 1.500(4) . ?
C36 C48 1.486(4) . ?
C36 C37 1.499(4) . ?
C38 C40 1.523(4) . ?
C38 C37 1.523(4) . ?
C38 C39 1.530(4) . ?
C3 C19 1.485(4) . ?
C3 C5 1.534(4) . ?
C3 C4 1.529(4) . ?
C3 C2 1.522(4) . ?
C41 C42 1.493(4) . ?
C6 C7 1.494(4) . ?
C57 C56 1.511(4) . ?
C57 C62 1.389(4) . ?
C57 C58 1.378(4) . ?
C42 C43 1.388(4) . ?
C42 C47 1.397(4) . ?
C13 C14 1.401(4) . ?
C13 C18 1.392(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.387(4) . ?
C40 C64 1.485(4) . ?
C40 C39 1.505(4) . ?
C5 C4 1.502(4) . ?
C5 C29 1.477(4) . ?
C4 C28 1.508(4) . ?
C48 C53 1.401(4) . ?
C48 C49 1.388(4) . ?
C14 C15 1.385(4) . ?
C18 C17 1.384(4) . ?
C53 C52 1.388(4) . ?
C43 C44 1.382(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.388(4) . ?
C22 C21 1.509(4) . ?
C55 C56 1.519(4) . ?
C47 C46 1.379(4) . ?
C8 C9 1.390(4) . ?
C44 C45 1.384(5) . ?
C12 C11 1.386(5) . ?
C16 C17 1.387(4) . ?
C16 C15 1.378(5) . ?
C20 C21 1.517(4) . ?
C45 C46 1.386(5) . ?
C39 C63 1.509(4) . ?
C23 C24 1.382(4) . ?
C50 C49 1.387(4) . ?
C50 C51 1.398(4) . ?
C9 C10 1.380(5) . ?
C27 C26 1.379(5) . ?
C62 C61 1.383(5) . ?
C68 C67 1.527(5) . ?
C58 C59 1.390(4) . ?
C10 C11 1.380(5) . ?
C61 C60 1.368(5) . ?
C60 C59 1.383(5) . ?
C51 C52 1.370(5) . ?
C67 C70 1.531(5) . ?
C67 C69 1.545(5) . ?
C24 C25 1.386(5) . ?
C32 C33 1.531(5) . ?
C32 C34 1.508(5) . ?
C32 C35 1.563(5) . ?
C26 C25 1.380(5) . ?

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
O4 Si1 C32 103.40(14) . . ?
O4 Si1 C31 107.91(15) . . ?
O4 Si1 C30 112.45(16) . . ?
C32 Si1 C31 112.29(16) . . ?
C30 Si1 C32 112.71(18) . . ?
C30 Si1 C31 108.0(2) . . ?
O8 Si2 C67 103.41(13) . . ?
O8 Si2 C66 111.44(16) . . ?
O8 Si2 C65 108.35(16) . . ?
C67 Si2 C65 109.98(17) . . ?
C66 Si2 C67 113.87(17) . . ?
C66 Si2 C65 109.5(2) . . ?
C19 O3 C20 114.8(2) . . ?
C54 O7 C55 115.2(2) . . ?
N3 O4 Si1 112.38(18) . . ?
N6 O8 Si2 113.42(17) . . ?
C1 N2 N1 113.7(3) . . ?
N2 N1 C5 121.4(2) . . ?
C6 N1 N2 118.4(3) . . ?
C6 N1 C5 117.5(2) . . ?
N5 N4 C40 121.0(2) . . ?
C41 N4 N5 118.0(2) . . ?
C41 N4 C40 117.9(2) . . ?
C36 N5 N4 114.3(2) . . ?
C64 N6 O8 110.7(2) . . ?
C29 N3 O4 110.6(3) . . ?
O6 C54 O7 123.0(3) . . ?
O6 C54 C38 125.9(3) . . ?
O7 C54 C38 111.0(2) . . ?
N2 C1 C13 116.4(3) . . ?
N2 C1 C2 121.2(3) . . ?
C13 C1 C2 122.1(3) . . ?
N5 C36 C48 115.8(3) . . ?
N5 C36 C37 121.5(3) . . ?
C48 C36 C37 122.6(3) . . ?
C54 C38 C40 118.5(2) . . ?
C54 C38 C37 117.7(2) . . ?
C54 C38 C39 116.1(2) . . ?
C40 C38 C37 113.7(2) . . ?
C40 C38 C39 59.07(18) . . ?
C37 C38 C39 118.7(2) . . ?
C19 C3 C5 119.0(2) . . ?
C19 C3 C4 115.6(2) . . ?
C19 C3 C2 118.0(2) . . ?
C4 C3 C5 58.73(19) . . ?
C2 C3 C5 113.0(2) . . ?
C2 C3 C4 119.1(2) . . ?
O5 C41 N4 119.4(3) . . ?
O5 C41 C42 121.6(3) . . ?
N4 C41 C42 118.9(2) . . ?
O1 C6 N1 119.8(3) . . ?
O1 C6 C7 120.9(3) . . ?
N1 C6 C7 119.1(3) . . ?
O3 C19 C3 110.8(2) . . ?
O2 C19 O3 122.7(3) . . ?
O2 C19 C3 126.4(3) . . ?
C62 C57 C56 120.2(3) . . ?
C58 C57 C56 121.4(3) . . ?
C58 C57 C62 118.4(3) . . ?
C43 C42 C41 123.4(3) . . ?
C43 C42 C47 119.3(3) . . ?
C47 C42 C41 116.9(3) . . ?
C14 C13 C1 121.3(3) . . ?
C18 C13 C1 120.2(3) . . ?
C18 C13 C14 118.5(3) . . ?
C8 C7 C6 123.1(3) . . ?
C12 C7 C6 116.8(3) . . ?
C12 C7 C8 119.6(3) . . ?
N4 C40 C38 111.1(2) . . ?
N4 C40 C64 114.9(2) . . ?
N4 C40 C39 116.3(2) . . ?
C64 C40 C38 122.9(2) . . ?
C64 C40 C39 120.3(3) . . ?
C39 C40 C38 60.69(19) . . ?
N1 C5 C3 110.8(2) . . ?
N1 C5 C4 115.5(2) . . ?
N1 C5 C29 115.7(3) . . ?
C4 C5 C3 60.47(19) . . ?
C29 C5 C3 122.1(3) . . ?
C29 C5 C4 120.9(3) . . ?
C5 C4 C3 60.80(19) . . ?
C5 C4 C28 123.0(3) . . ?
C28 C4 C3 123.4(3) . . ?
C53 C48 C36 121.3(3) . . ?
C49 C48 C36 120.0(3) . . ?
C49 C48 C53 118.8(3) . . ?
C36 C37 C38 112.0(3) . . ?
C15 C14 C13 120.2(3) . . ?
N6 C64 C40 119.3(3) . . ?
C17 C18 C13 121.0(3) . . ?
C1 C2 C3 112.7(3) . . ?
C52 C53 C48 120.0(3) . . ?
C44 C43 C42 120.5(3) . . ?
C23 C22 C21 120.2(3) . . ?
C27 C22 C23 118.4(3) . . ?
C27 C22 C21 121.4(3) . . ?
O7 C55 C56 107.2(2) . . ?
N3 C29 C5 118.8(3) . . ?
C46 C47 C42 119.8(3) . . ?
C57 C56 C55 112.9(3) . . ?
C7 C8 C9 120.1(3) . . ?
C43 C44 C45 120.1(3) . . ?
C11 C12 C7 119.7(3) . . ?
C15 C16 C17 119.8(3) . . ?
O3 C20 C21 107.7(2) . . ?
C44 C45 C46 119.7(3) . . ?
C40 C39 C38 60.25(18) . . ?
C40 C39 C63 122.4(3) . . ?
C63 C39 C38 123.2(3) . . ?
C24 C23 C22 121.3(3) . . ?
C18 C17 C16 119.9(3) . . ?
C49 C50 C51 119.7(3) . . ?
C10 C9 C8 120.0(3) . . ?
C26 C27 C22 120.5(3) . . ?
C22 C21 C20 112.7(3) . . ?
C61 C62 C57 120.9(3) . . ?
C50 C49 C48 121.0(3) . . ?
C57 C58 C59 120.8(3) . . ?
C16 C15 C14 120.6(3) . . ?
C9 C10 C11 119.7(3) . . ?
C47 C46 C45 120.6(3) . . ?
C60 C61 C62 120.3(3) . . ?
C61 C60 C59 119.6(3) . . ?
C52 C51 C50 119.7(3) . . ?
C68 C67 Si2 111.1(2) . . ?
C68 C67 C70 110.3(3) . . ?
C68 C67 C69 109.2(3) . . ?
C70 C67 Si2 109.4(2) . . ?
C70 C67 C69 108.5(3) . . ?
C69 C67 Si2 108.2(2) . . ?
C51 C52 C53 120.9(3) . . ?
C23 C24 C25 119.5(3) . . ?
C33 C32 Si1 110.1(2) . . ?
C33 C32 C35 109.1(3) . . ?
C34 C32 Si1 112.9(2) . . ?
C34 C32 C33 110.5(3) . . ?
C34 C32 C35 106.5(3) . . ?
C35 C32 Si1 107.6(2) . . ?
C27 C26 C25 120.7(3) . . ?
C10 C11 C12 120.7(3) . . ?
C26 C25 C24 119.6(3) . . ?
C60 C59 C58 120.0(3) . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_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 2.083
_oxdiff_exptl_absorpt_empirical_full_min 0.472
_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 0.5668(7) 39929 32442 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4332(7) 39727 32442 nmt -1.0033 -0.0082 -0.0015 0.0090 -0.9975 -0.0013
0.1288 0.0578 0.9998

_twin_special_details            
;
Component 2 rotated by 179.5296° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.06 0.03 1.00] (direct)
;
