# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_yt4_142_190125
_database_code_depnum_ccdc_archive 'CCDC 1916744'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Tokoro'
;Yokohama National University
Japan
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '1(C48 H36 O2 Si2)'
_chemical_formula_sum            'C48 H35.787 O2 Si2'
_chemical_formula_weight         700.78
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         C48H36O2Si2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   11.19827(2)
_cell_length_b                   27.60749(6)
_cell_length_c                   18.08478(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.5504(2)
_cell_angle_gamma                90
_cell_volume                     5590.76(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    210534
_cell_measurement_temperature    223
_cell_measurement_theta_max      71.5840
_cell_measurement_theta_min      4.0250
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    1.2487
_exptl_crystal_description       block
_exptl_crystal_F_000             2215.6823
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 17 -3 0.0746
-5 9 5 0.1428
-6 -5 7 0.1172
0 -18 2 0.0690
5 -13 -4 0.0742
1 17 -4 0.0769
-5 9 6 0.1358
-5 -5 8 0.1148
0 -17 3 0.0707
4 -13 -4 0.0756
4 -11 -6 0.1355
-5 -4 9 0.1246
1 17 -4 0.0866
-5 9 7 0.1403
-5 -4 9 0.1275
-4 -4 10 0.1271
3 -14 -5 0.1208
1 17 -4 0.0792

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.157
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
0.9332 17.1038 -3.1792 0.3037 0.1430 0.9420
-5.4920 8.6063 5.3149 -0.7553 -0.3522 0.5527
-5.5541 -4.6594 7.0131 -0.8900 -0.4160 -0.1866
0.3379 -17.6949 1.7773 -0.1156 -0.0552 -0.9918
4.5578 -12.8043 -3.7166 0.5733 0.2669 -0.7746
0.8528 16.9354 -3.5976 0.2984 0.1809 0.9371
-5.0649 9.1277 6.0067 -0.7055 -0.4238 0.5680
-4.9803 -5.2604 7.8995 -0.8321 -0.5012 -0.2374
-0.2975 -17.3682 2.8596 -0.2155 -0.1311 -0.9677
4.2107 -13.1661 -4.2126 0.5323 0.3192 -0.7841
4.0001 -10.9999 -6.0000 0.5492 0.4612 -0.6489
-5.0000 -4.0001 8.9999 -0.8432 -0.5997 -0.1748
0.9999 17.0000 -3.9999 0.3250 0.2103 0.9403
-5.0001 8.9998 6.9999 -0.7138 -0.5076 0.5531
-5.0000 -4.0001 8.9999 -0.8432 -0.5997 -0.1748
-4.0001 -4.0001 9.9999 -0.7257 -0.7087 -0.2022
3.0001 -13.9999 -5.0000 0.3771 0.4207 -0.7996
0.9999 17.0000 -3.9999 0.3250 0.2103 0.9403

_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            427146
_diffrn_reflns_theta_full        71.9060
_diffrn_reflns_theta_max         71.91
_diffrn_reflns_theta_min         3.95
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9796
_diffrn_ambient_temperature      223
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 134.00   0.50    1.04    --   45.50  13.00-131.00  354
  2  ω      9.00 188.00   0.50    4.17    --   98.30  13.00-131.00  358
  3  ω      9.00 188.00   0.50    4.17    --   98.30 -13.00  56.00  358
  4  ω    -43.00  75.00   0.50    1.04    --   45.50 -57.00   0.00  236
  5  ω    -43.00 134.00   0.50    1.04    --   45.50 -13.00  56.00  354
  6  ω      4.00 134.00   0.50    1.04    --   45.50  82.00  30.00  260
  7  ω     16.00 134.00   0.50    1.04    --   45.50  57.00-150.00  236
  8  ω      7.00 134.00   0.50    1.04    --   45.50  77.00   0.00  254
  9  ω     16.00 134.00   0.50    1.04    --   45.50  57.00 -60.00  236
 10  ω    -43.00  75.00   0.50    1.04    --   45.50 -57.00-180.00  236
 11  ω      4.00 134.00   0.50    1.04    --   45.50  82.00 -60.00  260
 12  ω      7.00 134.00   0.50    1.04    --   45.50  38.00-120.00  254
 13  ω     59.00 188.00   0.50    4.17    --   98.30  77.00-120.00  258
 14  ω     56.00 188.00   0.50    4.17    --   98.30  82.00 -90.00  264
 15  ω     56.00 188.00   0.50    4.17    --   98.30  82.00 -91.53  264
 16  ω     56.00 188.00   0.50    4.17    --   98.30  82.00-120.00  264
 17  ω     56.00 188.00   0.50    4.17    --   98.30  82.00 -30.00  264
 18  ω      9.00 130.00   0.50    4.17    --   98.30 -61.00-120.00  242
 19  ω     59.00 188.00   0.50    4.17    --   98.30  76.00  17.86  258
 20  ω      9.00 138.00   0.50    4.17    --   98.30 -77.00 -60.00  258
 21  ω     59.00 188.00   0.50    4.17    --   98.30  77.00 -30.00  258
 22  ω     59.00 188.00   0.50    4.17    --   98.30  77.00   0.00  258
 23  ω     56.00 188.00   0.50    4.17    --   98.30  81.00 -70.17  264
 24  ω     58.00 188.00   0.50    4.17    --   98.30  78.00 -96.40  260
 25  ω     59.00 188.00   0.50    4.17    --   98.30  77.00 -60.00  258
 26  ω     59.00 188.00   0.50    4.17    --   98.30  77.00 -90.00  258
 27  ω     56.00 188.00   0.50    4.17    --   98.30  82.00 -60.00  264
 28  ω     67.00 188.00   0.50    4.17    --   98.30  61.00-120.00  242
 29  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00-120.00  264
 30  ω     59.00 188.00   0.50    4.17    --   98.30  77.00  30.00  258
 31  ω     56.00 188.00   0.50    4.17    --   98.30  82.00   0.00  264
 32  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00 -60.00  264
 33  ω     58.00 188.00   0.50    4.17    --   98.30  78.00 -18.13  260
 34  ω     16.00 134.00   0.50    1.04    --   45.50  57.00  30.00  236
 35  ω      4.00 134.00   0.50    1.04    --   45.50  82.00   0.00  260
 36  ω     16.00 134.00   0.50    1.04    --   45.50  57.00   0.00  236
 37  ω    -43.00  87.00   0.50    1.04    --   45.50 -82.00 120.00  260
 38  ω    -43.00  87.00   0.50    1.04    --   45.50 -82.00   0.00  260
 39  ω      4.00 134.00   0.50    1.04    --   45.50  82.00-150.00  260
 40  ω      4.00 134.00   0.50    1.04    --   45.50  82.00  90.00  260
 41  ω      7.00 134.00   0.50    1.04    --   45.50  77.00  60.00  254
 42  ω    -43.00  87.00   0.50    1.04    --   45.50 -82.00-180.00  260
 43  ω      7.00 134.00   0.50    1.04    --   45.50  77.00-180.00  254
 44  ω      7.00 134.00   0.50    1.04    --   45.50  77.00 120.00  254
 45  ω      4.00 134.00   0.50    1.04    --   45.50  82.00-180.00  260
 46  ω     56.00 188.00   0.50    4.17    --   98.30  82.00 120.00  264
 47  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00  60.00  264
 48  ω     56.00 188.00   0.50    4.17    --   98.30  82.00-180.00  264
 49  ω     52.00 188.00   0.50    4.17    --   98.30  30.00 150.00  272
 50  ω     56.00 188.00   0.50    4.17    --   98.30  82.00  30.00  264
 51  ω     56.00 188.00   0.50    4.17    --   98.30  82.00-150.00  264
 52  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00 150.00  264
 53  ω     59.00 188.00   0.50    4.17    --   98.30  77.00  60.00  258
 54  ω     59.00 188.00   0.50    4.17    --   98.30  76.00-155.46  258
 55  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00   0.00  264
 56  ω     56.00 188.00   0.50    4.17    --   98.30  82.00  90.00  264
 57  ω     59.00 188.00   0.50    4.17    --   98.30  77.00-150.00  258
 58  ω     61.00 188.00   0.50    4.17    --   98.30  73.00 175.39  254
 59  ω     59.00 188.00   0.50    4.17    --   98.30  77.00 150.00  258
 60  ω     56.00 188.00   0.50    4.17    --   98.30  82.00 150.00  264
 61  ω     56.00 188.00   0.50    4.17    --   98.30  82.00  60.00  264
 62  ω     59.00 188.00   0.50    4.17    --   98.30  77.00  90.00  258
 63  ω     59.00 188.00   0.50    4.17    --   98.30  77.00 120.00  258
 64  ω     59.00 188.00   0.50    4.17    --   98.30  77.00-180.00  258
 65  ω     60.00 188.00   0.50    4.17    --   98.30  75.00  85.86  256
 66  ω     57.00 188.00   0.50    4.17    --   98.30  79.00  73.18  262
 67  ω     67.00 188.00   0.50    4.17    --   98.30  61.00 150.00  242
 68  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00-180.00  264
 69  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00  90.00  264
 70  ω    -43.00 134.00   0.50    1.04    --   45.50 -13.00  56.00  354
 71  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00-120.00  354
 72  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00 -60.00  354
 73  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00-180.00  354
 74  ω    -43.00 134.00   0.50    1.04    --   45.50  13.00-131.00  354
 75  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00 -90.00  354
 76  ω    -43.00 134.00   0.50    1.04    --   45.50 -13.00  56.00  354
 77  ω    -43.00 134.00   0.50    1.04    --   45.50  13.00-131.00  354
 78  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00 -30.00  354
 79  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00   0.00  354
 80  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00  30.00  354
 81  ω    -43.00 134.00   0.50    1.04    --   45.50  19.00-150.00  354
 82  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00 120.00  264
 83  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00  30.00  264
 84  ω     63.00 188.00   0.50    4.17    --   98.30  70.00 110.40  250
 85  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00 -30.00  264
 86  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00 -90.00  264
 87  ω      9.00 141.00   0.50    4.17    --   98.30 -82.00-150.00  264
 88  ω      9.00 130.00   0.50    4.17    --   98.30 -61.00 -90.00  242
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1335812000
_diffrn_orient_matrix_UB_12      0.0074620000
_diffrn_orient_matrix_UB_13      -0.0161551000
_diffrn_orient_matrix_UB_21      -0.0255743000
_diffrn_orient_matrix_UB_22      -0.0057437000
_diffrn_orient_matrix_UB_23      -0.0833940000
_diffrn_orient_matrix_UB_31      -0.0207870000
_diffrn_orient_matrix_UB_32      0.0549945000
_diffrn_orient_matrix_UB_33      -0.0065333000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.963
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              33
_reflns_limit_k_min              -32
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                20973
_reflns_number_total             21511
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3426
_refine_diff_density_min         -0.3567
_refine_diff_density_rms         0.0296
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_d_res_high            0.8110
_refine_ls_d_res_low             11.1978
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0446
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    212
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         21511
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.0391
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.5791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1014
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Si4-H4a = Si4-H4b = Si1-H1a = Si1-H1b = Si3-H7da = Si3-H0ea = Si2-H9da = Si2-
 H8da
 1.415 with sigma of 0.02
 H5fa-Si6 = Si6-H6fa
 1.415 with sigma of 0.02
 H4fa-Si5 = Si5-H3fa
 1.415 with sigma of 0.02
 Si1a-C33
 1.89 with sigma of 0.003
 C3da-Si1a
 1.89 with sigma of 0.006
 O12-C7da
 2.36 with sigma of 0.002
 C8da-C51
 2.38 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
C7ca \\sim C6ca \\sim C5ca \\sim C0da \\sim C9ca \\sim C8ca \\sim C1da \\sim
Si0a: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C7da \\sim C6da \\sim C5da \\sim C4da \\sim C2da \\sim C3da \\sim Si1a \\sim
C8da: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(Si0a) \\sim Ueq, Uanis(C5ca) \\sim Ueq, Uanis(C0da) \\sim Ueq,
Uanis(C9ca) \\sim Ueq, Uanis(C8ca) \\sim Ueq, Uanis(C7ca) \\sim Ueq,
Uanis(C6ca) \\sim Ueq, Uanis(C1da) \\sim Ueq, Uanis(Si1a) \\sim Ueq,
Uanis(C3da) \\sim Ueq, Uanis(C2da) \\sim Ueq, Uanis(C4da) \\sim Ueq,
Uanis(C5da) \\sim Ueq, Uanis(C6da) \\sim Ueq, Uanis(C7da) \\sim Ueq,
Uanis(C8da) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(Si1a)=Sof(C3da)=Sof(C2da)=Sof(H7ea)=Sof(C4da)=Sof(H8ea)=Sof(C5da)=
 Sof(H9ea)=Sof(C6da)=Sof(H0fa)=Sof(C7da)=Sof(C8da)=Sof(H1fa)=Sof(H2fa)=1-FVAR(1)
 Sof(Si5)=Sof(C69)=Sof(C104)=Sof(Ho)=Sof(C4ca)=Sof(H7ca)=Sof(C3ca)=Sof(H6da)=
 Sof(C2ca)=Sof(H4da)=Sof(C119)=Sof(C138)=Sof(Hz)=Sof(H0aa)=Sof(H3fa)=Sof(H4fa)=
 FVAR(1)
 Sof(Si0a)=Sof(C5ca)=Sof(C0da)=Sof(H4ea)=Sof(C9ca)=Sof(H3ea)=Sof(C8ca)=
 Sof(H2ea)=Sof(C7ca)=Sof(H1ea)=Sof(C6ca)=Sof(C1da)=Sof(H5ea)=Sof(H6ea)=1-FVAR(2)
 Sof(Si6)=Sof(C61)=Sof(C106)=Sof(C114)=Sof(Ht)=Sof(C6ba)=Sof(H4ca)=Sof(C5ba)=
 Sof(H2da)=Sof(C153)=Sof(H5aa)=Sof(C108)=Sof(Hp)=Sof(Hq)=Sof(H5fa)=Sof(H6fa)=
 FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C54(H54a,H54b), C59(Hb,Hc), C108(Hp,Hq), C124(Hw,Hx), C138(Hz,
 H0aa), C1da(H5ea,H6ea), C8da(H1fa,H2fa)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C30(H30), C35(H35), C40(H40), C45(H45), C48(H), C52(H52), C56(H56),
 C57(H57), C58(Ha), C60(H60), C62(Hd), C65(H65), C67(He), C71(H71), C73(Hf),
 C75(Hg), C77(H77), C79(H79), C82(Hh), C84(Hi), C86(Hj), C87(H87), C89(H89),
 C91(H91), C93(Hk), C94(Hl), C99(Hm), C102(Hn), C104(Ho), C112(Hr), C113(Hs),
 C114(Ht), C115(H115), C117(Hu), C118(H118), C120(Hv), C123(H123), C126(H126),
 C127(H127), C128(H128), C129(H129), C130(H130), C131(H131), C132(Hy),
 C133(H133), C141(H1aa), C143(H2aa), C145(H3aa), C149(H4aa), C150(H150),
 C152(H152), C153(H5aa), C155(H6aa), C156(H7aa), C6(H8aa), C7(H9aa), C8(H0ba),
 C4aa(H1ba), C1aa(H2ba), C2aa(H3ba), C5aa(H4ba), C0aa(H5ba), C6aa(H6ba),
 C3aa(H7ba), C9ba(H8ba), C8aa(H9ba), C3ba(H0ca), C9aa(H1ca), C0ba(H2ca),
 C7aa(H3ca), C6ba(H4ca), C0ca(H5ca), C7ba(H6ca), C4ca(H7ca), C1ca(H8ca),
 C12(H9ca), C4ba(H0da), C2ba(H1da), C5ba(H2da), C8ba(H3da), C2ca(H4da),
 C1ba(H5da), C3ca(H6da), C7ca(H1ea), C8ca(H2ea), C9ca(H3ea), C0da(H4ea),
 C2da(H7ea), C4da(H8ea), C5da(H9ea), C6da(H0fa)
5.c Fitted hexagon refined as free rotating group:
 C5ca(C6ca,C7ca,C8ca,C9ca,C0da), C7da(C3da,C2da,C4da,C5da,C6da)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Si1 Si -0.53154(5) -0.48985(2) -0.51917(3) 0.05032(11) Uani 1.000000 D . .
Si2 Si -0.22243(5) -0.84063(2) -0.66853(3) 0.05252(12) Uani 1.000000 D . .
Si3 Si -0.21741(5) -0.40415(2) -0.33063(3) 0.05558(13) Uani 1.000000 D . .
Si4 Si -0.46968(5) -0.25063(2) -0.51396(3) 0.05187(12) Uani 1.000000 D . .
Si5 Si -0.25667(5) -0.60105(2) -0.65809(3) 0.04299(19) Uani 0.823(2) D . 1
Si6 Si -0.22664(6) -0.63842(3) -0.41600(3) 0.0562(2) Uani 0.858(2) D . 1
O7 O -0.08276(11) -0.76100(5) -0.82582(8) 0.0533(3) Uani 1.000000 . . .
O8 O -0.52389(10) -0.30009(5) -0.70992(7) 0.0477(3) Uani 1.000000 . . .
O9 O -0.07075(11) -0.47788(5) -0.18178(8) 0.0563(3) Uani 1.000000 . . .
O10 O -0.15802(12) -0.61569(5) -0.21101(7) 0.0567(3) Uani 1.000000 . . .
O11 O -0.46969(10) -0.44023(5) -0.70817(7) 0.0489(3) Uani 1.000000 . . .
O12 O -0.13826(12) -0.61664(5) -0.80078(7) 0.0532(3) Uani 1.000000 D . .
C13 C -0.35317(14) -0.34752(6) -0.83106(10) 0.0424(3) Uani 1.000000 . . .
C14 C -0.49119(15) -0.31801(7) -0.52566(9) 0.0442(3) Uani 1.000000 . . .
C15 C -0.38764(14) -0.41289(6) -0.74517(9) 0.0415(3) Uani 1.000000 . . .
C16 C -0.39783(14) -0.39941(7) -0.52790(9) 0.0434(3) Uani 1.000000 . . .
C17 C -0.73137(15) -0.31990(7) -0.73964(10) 0.0472(4) Uani 1.000000 . . .
H17 H -0.75953(15) -0.29519(7) -0.70950(10) 0.0566(4) Uiso 1.000000 R . .
C18 C -0.12155(15) -0.74548(7) -0.63820(9) 0.0454(4) Uani 1.000000 . . .
C19 C -0.11182(16) -0.49703(7) -0.36965(10) 0.0495(4) Uani 1.000000 . . .
C20 C -0.60462(14) -0.34071(7) -0.52815(9) 0.0434(3) Uani 1.000000 . . .
C21 C -0.12471(15) -0.67533(6) -0.89551(9) 0.0436(3) Uani 1.000000 . . .
C22 C -0.56345(13) -0.36590(6) -0.78770(9) 0.0386(3) Uani 1.000000 . . .
C23 C -0.17724(15) -0.70071(7) -0.95684(10) 0.0472(4) Uani 1.000000 . . .
C24 C -0.51080(15) -0.42220(7) -0.52823(9) 0.0434(3) Uani 1.000000 . . .
C25 C -0.43239(13) -0.37570(6) -0.78786(9) 0.0390(3) Uani 1.000000 . . .
C26 C -0.21474(16) -0.47176(7) -0.34745(10) 0.0493(4) Uani 1.000000 . . .
C27 C -0.61306(14) -0.39256(7) -0.53171(9) 0.0442(4) Uani 1.000000 . . .
C30 C -0.26343(15) -0.42166(7) -0.73946(10) 0.0497(4) Uani 1.000000 . . .
H30 H -0.23440(15) -0.44617(7) -0.70893(10) 0.0596(5) Uiso 1.000000 R . .
C32 C -0.12662(15) -0.69316(7) -0.63884(11) 0.0482(4) Uani 1.000000 . . .
C33 C -0.23544(16) -0.66789(6) -0.65206(11) 0.0503(4) Uani 1.000000 D . .
C34 C -0.45104(16) -0.22367(7) -0.66896(10) 0.0472(4) Uani 1.000000 . . .
C35 C -0.71270(16) -0.31355(8) -0.52799(12) 0.0551(4) Uani 1.000000 . . .
H35 H -0.70849(16) -0.28001(8) -0.52389(12) 0.0661(5) Uiso 1.000000 R . .
C37 C -0.64444(13) -0.39492(6) -0.82926(9) 0.0406(3) Uani 1.000000 . . .
C38 C -0.56053(16) -0.25306(7) -0.68630(10) 0.0478(4) Uani 1.000000 . . .
H38a H -0.60698(16) -0.23743(7) -0.72506(10) 0.0574(5) Uiso 1.000000 R . .
H38b H -0.60991(16) -0.25571(7) -0.64271(10) 0.0574(5) Uiso 1.000000 R . .
C39 C -0.33348(15) -0.74808(7) -0.66757(9) 0.0450(4) Uani 1.000000 . . .
C40 C -0.28907(16) -0.42655(8) -0.52707(12) 0.0569(4) Uani 1.000000 . . .
H40 H -0.29291(16) -0.46018(8) -0.52508(12) 0.0683(5) Uiso 1.000000 R . .
C43 C -0.38880(14) -0.34755(7) -0.52856(9) 0.0460(4) Uani 1.000000 . . .
C44 C -0.60710(13) -0.32822(6) -0.74574(9) 0.0400(3) Uani 1.000000 . . .
C45 C -0.18081(18) -0.40491(10) -0.52909(16) 0.0735(6) Uani 1.000000 . . .
H45 H -0.11193(18) -0.42373(10) -0.52843(16) 0.0882(8) Uiso 1.000000 R . .
C46 C -0.13435(15) -0.56025(7) -0.11467(9) 0.0444(3) Uani 1.000000 . . .
C47 C -0.33908(15) -0.69630(7) -0.66424(10) 0.0456(4) Uani 1.000000 . . .
C48 C 0.00124(19) -0.47341(9) -0.37863(13) 0.0640(5) Uani 1.000000 . . .
H H 0.00540(19) -0.44006(9) -0.37182(13) 0.0768(6) Uiso 1.000000 R . .
C50 C -0.32179(16) -0.49848(7) -0.33792(10) 0.0468(4) Uani 1.000000 . . .
C51 C -0.18925(17) -0.63980(7) -0.86092(10) 0.0516(4) Uani 1.000000 D . .
C52 C -0.73026(16) -0.41332(8) -0.53855(13) 0.0601(5) Uani 1.000000 . . .
H52 H -0.73801(16) -0.44677(8) -0.54235(13) 0.0722(6) Uiso 1.000000 R . .
C53 C -0.22472(15) -0.77286(7) -0.65513(10) 0.0463(4) Uani 1.000000 . . .
C54 C -0.43576(16) -0.48850(7) -0.68832(10) 0.0496(4) Uani 1.000000 . . .
H54a H -0.39071(16) -0.50313(7) -0.72805(10) 0.0595(5) Uiso 1.000000 R . .
H54b H -0.38564(16) -0.48791(7) -0.64428(10) 0.0595(5) Uiso 1.000000 R . .
C55 C -0.17621(18) -0.83898(7) -0.82597(12) 0.0567(4) Uani 1.000000 . . .
C56 C -0.27159(17) -0.32660(8) -0.53176(14) 0.0635(5) Uani 1.000000 . . .
H56 H -0.26394(17) -0.29308(8) -0.53360(14) 0.0762(6) Uiso 1.000000 R . .
C57 C -0.18661(15) -0.39371(8) -0.77930(11) 0.0528(4) Uani 1.000000 . . .
H57 H -0.10487(15) -0.39903(8) -0.77465(11) 0.0633(5) Uiso 1.000000 R . .
C58 C -0.45469(17) -0.67390(8) -0.67371(11) 0.0554(4) Uani 1.000000 . . .
Ha H -0.46064(17) -0.64038(8) -0.67017(11) 0.0664(5) Uiso 1.000000 R . .
C59 C -0.04542(19) -0.42803(8) -0.18803(14) 0.0626(5) Uani 1.000000 . . .
Hb H 0.01565(19) -0.41883(8) -0.15231(14) 0.0751(6) Uiso 1.000000 R . .
Hc H -0.01637(19) -0.42082(8) -0.23717(14) 0.0751(6) Uiso 1.000000 R . .
C60 C -0.3930(2) -0.20020(9) -0.72655(13) 0.0650(5) Uani 1.000000 . . .
H60 H -0.4223(2) -0.20320(9) -0.77462(13) 0.0780(6) Uiso 1.000000 R . .
C61 C -0.1371(2) -0.68598(8) -0.28344(14) 0.0469(5) Uani 0.858(2) . . 1
C62 C -0.53137(19) -0.50038(9) -0.30342(14) 0.0672(6) Uani 1.000000 . . .
Hd H -0.59877(19) -0.48431(9) -0.28649(14) 0.0806(7) Uiso 1.000000 R . .
C63 C -0.32715(16) -0.54936(7) -0.35390(10) 0.0477(4) Uani 1.000000 . . .
C65 C -0.82084(17) -0.33468(9) -0.53357(15) 0.0676(6) Uani 1.000000 . . .
H65 H -0.88956(17) -0.31576(9) -0.53343(15) 0.0812(7) Uiso 1.000000 R . .
C67 C -0.00870(17) -0.76756(8) -0.62039(12) 0.0566(4) Uani 1.000000 . . .
He H -0.00417(17) -0.80118(8) -0.61856(12) 0.0679(5) Uiso 1.000000 R . .
C69 C -0.12826(19) -0.55789(7) -0.66577(11) 0.0399(4) Uani 0.823(2) . . 1
C70 C -0.22782(15) -0.35728(7) -0.82693(11) 0.0485(4) Uani 1.000000 . . .
C71 C -0.80925(14) -0.34830(7) -0.77819(11) 0.0497(4) Uani 1.000000 . . .
H71 H -0.89081(14) -0.34298(7) -0.77338(11) 0.0596(5) Uiso 1.000000 R . .
C73 C -0.11008(16) -0.50314(7) -0.00888(10) 0.0490(4) Uani 1.000000 . . .
Hf H -0.02854(16) -0.50115(7) -0.01768(10) 0.0589(5) Uiso 1.000000 R . .
C74 C -0.11592(17) -0.54794(7) -0.38431(10) 0.0516(4) Uani 1.000000 . . .
C75 C -0.35789(19) -0.65306(12) -0.94187(14) 0.0770(7) Uani 1.000000 . . .
Hg H -0.43521(19) -0.64522(12) -0.95679(14) 0.0924(8) Uiso 1.000000 R . .
C77 C -0.39392(17) -0.31115(7) -0.88022(12) 0.0550(4) Uani 1.000000 . . .
H77 H -0.47499(17) -0.30396(7) -0.88271(12) 0.0660(5) Uiso 1.000000 R . .
C79 C -0.6009(2) -0.54169(9) -0.73262(12) 0.0651(5) Uani 1.000000 . . .
H79 H -0.5686(2) -0.53938(9) -0.77967(12) 0.0781(6) Uiso 1.000000 R . .
C80 C -0.20893(17) -0.59031(8) -0.15447(11) 0.0538(4) Uani 1.000000 . . .
C81 C -0.18135(15) -0.53328(7) -0.05462(10) 0.0469(4) Uani 1.000000 . . .
C82 C -0.44010(18) -0.57324(7) -0.34355(12) 0.0570(5) Uani 1.000000 . . .
Hh H -0.44616(18) -0.60611(7) -0.35420(12) 0.0684(5) Uiso 1.000000 R . .
C83 C -0.40698(16) -0.21946(7) -0.59721(10) 0.0492(4) Uani 1.000000 . . .
C84 C -0.44177(17) -0.77377(8) -0.68260(12) 0.0574(5) Uani 1.000000 . . .
Hi H -0.43916(17) -0.80737(8) -0.68604(12) 0.0689(5) Uiso 1.000000 R . .
C85 C -0.54587(16) -0.51739(7) -0.67418(10) 0.0473(4) Uani 1.000000 . . .
C86 C -0.42789(18) -0.47558(8) -0.31277(13) 0.0620(5) Uani 1.000000 . . .
Hj H -0.42625(18) -0.44259(8) -0.30242(13) 0.0744(6) Uiso 1.000000 R . .
C87 C -0.15115(18) -0.33032(8) -0.87319(14) 0.0636(5) Uani 1.000000 . . .
H87 H -0.06944(18) -0.33625(8) -0.87111(14) 0.0764(6) Uiso 1.000000 R . .
C89 C -0.80845(18) -0.44920(9) -0.91327(15) 0.0697(6) Uani 1.000000 . . .
H89 H -0.86225(18) -0.46727(9) -0.94140(15) 0.0837(7) Uiso 1.000000 R . .
C91 C -0.7027(2) -0.56920(9) -0.72232(15) 0.0726(6) Uani 1.000000 . . .
H91 H -0.7389(2) -0.58484(9) -0.76215(15) 0.0871(7) Uiso 1.000000 R . .
C93 C -0.2050(2) -0.85064(10) -0.89871(15) 0.0756(6) Uani 1.000000 . . .
Hk H -0.1584(2) -0.83871(10) -0.93688(15) 0.0907(7) Uiso 1.000000 R . .
C94 C -0.55437(18) -0.69992(9) -0.68752(13) 0.0619(5) Uani 1.000000 . . .
Hl H -0.62724(18) -0.68426(9) -0.69408(13) 0.0742(6) Uiso 1.000000 R . .
C97 C -0.76981(14) -0.38547(7) -0.82511(10) 0.0454(4) Uani 1.000000 . . .
C99 C -0.33231(19) -0.59273(10) -0.13847(14) 0.0749(7) Uani 1.000000 . . .
Hm H -0.38206(19) -0.61274(10) -0.16638(14) 0.0899(8) Uiso 1.000000 R . .
C102 C -0.01837(18) -0.66764(8) -0.62448(15) 0.0668(6) Uani 1.000000 . . .
Hn H -0.01909(18) -0.63397(8) -0.62598(15) 0.0801(7) Uiso 1.000000 R . .
C104 C -0.0819(2) -0.53513(9) -0.60349(14) 0.0534(6) Uani 0.823(2) . . 1
Ho H -0.1106(2) -0.54402(9) -0.55735(14) 0.0641(7) Uiso 0.823(2) R . 1
C106 C -0.1337(2) -0.68222(8) -0.36016(13) 0.0482(6) Uani 0.858(2) . . 1
C108 C -0.22214(19) -0.65638(8) -0.23832(12) 0.0504(5) Uani 0.858(2) . . 1
Hp H -0.25256(19) -0.67546(8) -0.19760(12) 0.0605(6) Uiso 0.858(2) R . 1
Hq H -0.28911(19) -0.64585(8) -0.26871(12) 0.0605(6) Uiso 0.858(2) R . 1
C109 C -0.29528(17) -0.68968(9) -0.97973(11) 0.0615(5) Uani 1.000000 . . .
C112 C -0.53722(19) -0.54969(8) -0.31899(13) 0.0623(5) Uani 1.000000 . . .
Hr H -0.60843(19) -0.56641(8) -0.31243(13) 0.0747(6) Uiso 1.000000 R . .
C113 C -0.3784(2) -0.56596(12) -0.08252(15) 0.0845(9) Uani 1.000000 . . .
Hs H -0.4598(2) -0.56747(12) -0.07325(15) 0.1014(10) Uiso 1.000000 R . .
C114 C -0.0546(3) -0.71261(11) -0.39852(18) 0.0621(7) Uani 0.858(2) . . 1
Ht H -0.0525(3) -0.71125(11) -0.44987(18) 0.0745(9) Uiso 0.858(2) R . 1
C115 C -0.60552(15) -0.43220(7) -0.87671(11) 0.0522(4) Uani 1.000000 . . .
H115 H -0.52431(15) -0.43879(7) -0.88013(11) 0.0627(5) Uiso 1.000000 R . .
C116 C -0.22442(17) -0.57386(7) -0.37976(11) 0.0529(4) Uani 1.000000 . . .
C117 C -0.54818(18) -0.75108(9) -0.69203(13) 0.0633(5) Uani 1.000000 . . .
Hu H -0.61691(18) -0.76904(9) -0.70144(13) 0.0759(6) Uiso 1.000000 R . .
C118 C -0.2495(2) -0.16738(9) -0.64335(16) 0.0730(6) Uani 1.000000 . . .
H118 H -0.1822(2) -0.14841(9) -0.63459(16) 0.0876(7) Uiso 1.000000 R . .
C119 C -0.0850(2) -0.54396(8) -0.73571(12) 0.0455(5) Uani 0.823(2) . . 1
C120 C -0.3389(2) -0.36053(8) -0.21203(16) 0.0705(6) Uani 1.000000 . . .
Hv H -0.3923(2) -0.35126(8) -0.24908(16) 0.0846(7) Uiso 1.000000 R . .
C122 C -0.59422(16) -0.52064(6) -0.60321(10) 0.0480(4) Uani 1.000000 . . .
C123 C -0.17171(18) -0.35441(10) -0.53215(17) 0.0773(7) Uani 1.000000 . . .
H123 H -0.09695(18) -0.33986(10) -0.53447(17) 0.0927(9) Uiso 1.000000 R . .
C124 C -0.06353(18) -0.81068(8) -0.81103(13) 0.0595(5) Uani 1.000000 . . .
Hw H 0.00007(18) -0.82278(8) -0.84203(13) 0.0713(6) Uiso 1.000000 R . .
Hx H -0.03932(18) -0.81483(8) -0.75977(13) 0.0713(6) Uiso 1.000000 R . .
C126 C -0.2928(2) -0.17262(9) -0.71312(16) 0.0749(6) Uani 1.000000 . . .
H126 H -0.2545(2) -0.15746(9) -0.75221(16) 0.0899(8) Uiso 1.000000 R . .
C127 C -0.82983(17) -0.38542(9) -0.53961(17) 0.0736(7) Uani 1.000000 . . .
H127 H -0.90455(17) -0.39985(9) -0.54435(17) 0.0883(8) Uiso 1.000000 R . .
C128 C -0.84839(16) -0.41394(8) -0.86842(13) 0.0597(5) Uani 1.000000 . . .
H128 H -0.93007(16) -0.40818(8) -0.86590(13) 0.0716(6) Uiso 1.000000 R . .
C129 C -0.3056(2) -0.19029(8) -0.58520(14) 0.0641(5) Uani 1.000000 . . .
H129 H -0.2758(2) -0.18635(8) -0.53740(14) 0.0769(6) Uiso 1.000000 R . .
C130 C -0.6963(2) -0.54915(8) -0.59425(14) 0.0639(5) Uani 1.000000 . . .
H130 H -0.7293(2) -0.55201(8) -0.54747(14) 0.0766(6) Uiso 1.000000 R . .
C131 C -0.7493(2) -0.57319(9) -0.65301(16) 0.0722(6) Uani 1.000000 . . .
H131 H -0.8168(2) -0.59209(9) -0.64539(16) 0.0867(7) Uiso 1.000000 R . .
C132 C -0.3017(3) -0.87957(11) -0.91498(18) 0.0872(8) Uani 1.000000 . . .
Hy H -0.3204(3) -0.88671(11) -0.96399(18) 0.1046(9) Uiso 1.000000 R . .
C133 C -0.3170(2) -0.28661(9) -0.92375(15) 0.0715(6) Uani 1.000000 . . .
H133 H -0.3458(2) -0.26318(9) -0.95628(15) 0.0857(7) Uiso 1.000000 R . .
C134 C -0.30514(18) -0.53592(9) -0.03821(12) 0.0640(6) Uani 1.000000 . . .
C135 C -0.23737(17) -0.38774(7) -0.23135(13) 0.0559(4) Uani 1.000000 . . .
C138 C -0.1344(2) -0.56398(8) -0.80576(12) 0.0531(5) Uani 0.823(2) . . 1
Hz H -0.0847(2) -0.55432(8) -0.84683(12) 0.0638(6) Uiso 0.823(2) R . 1
H0aa H -0.2142(2) -0.55141(8) -0.81438(12) 0.0638(6) Uiso 0.823(2) R . 1
C140 C -0.15865(19) -0.40038(8) -0.17380(13) 0.0588(5) Uani 1.000000 . . .
C141 C -0.3707(2) -0.89799(10) -0.85925(18) 0.0804(7) Uani 1.000000 . . .
H1aa H -0.4342(2) -0.91857(10) -0.87013(18) 0.0964(9) Uiso 1.000000 R . .
C143 C -0.3069(2) -0.62896(10) -0.88375(14) 0.0734(7) Uani 1.000000 . . .
H2aa H -0.3501(2) -0.60526(10) -0.85907(14) 0.0881(8) Uiso 1.000000 R . .
C145 C -0.34493(19) -0.88570(8) -0.78747(15) 0.0665(6) Uani 1.000000 . . .
H3aa H -0.39353(19) -0.89746(8) -0.75012(15) 0.0798(7) Uiso 1.000000 R . .
C147 C -0.24757(16) -0.85593(7) -0.76828(12) 0.0536(4) Uani 1.000000 . . .
C149 C -0.3614(2) -0.34733(10) -0.1409(2) 0.0852(8) Uani 1.000000 . . .
H4aa H -0.4281(2) -0.32859(10) -0.1302(2) 0.1023(10) Uiso 1.000000 R . .
C150 C -0.68474(18) -0.45873(8) -0.91759(14) 0.0645(5) Uani 1.000000 . . .
H150 H -0.65729(18) -0.48319(8) -0.94843(14) 0.0774(7) Uiso 1.000000 R . .
C152 C -0.1931(2) -0.29638(9) -0.92004(17) 0.0768(7) Uani 1.000000 . . .
H152 H -0.1406(2) -0.27935(9) -0.94998(17) 0.0922(8) Uiso 1.000000 R . .
C153 C -0.0609(3) -0.71784(12) -0.24683(15) 0.0603(6) Uani 0.858(2) . . 1
H5aa H -0.0633(3) -0.71984(12) -0.19553(15) 0.0724(7) Uiso 0.858(2) R . 1
C155 C -0.2862(3) -0.36164(12) -0.08546(19) 0.0934(9) Uani 1.000000 . . .
H6aa H -0.3034(3) -0.35398(12) -0.03664(19) 0.1121(10) Uiso 1.000000 R . .
C156 C -0.1836(3) -0.38769(11) -0.10187(16) 0.0805(7) Uani 1.000000 . . .
H7aa H -0.1313(3) -0.39664(11) -0.06399(16) 0.0966(8) Uiso 1.000000 R . .
C1 C 0.01703(15) -0.73307(7) -0.83695(10) 0.0473(4) Uani 1.000000 . . .
C2 C -0.00165(14) -0.68854(6) -0.87008(9) 0.0427(3) Uani 1.000000 . . .
C3 C 0.02246(15) -0.50910(7) -0.16773(10) 0.0481(4) Uani 1.000000 . . .
C4 C -0.00780(15) -0.55286(6) -0.13656(9) 0.0433(3) Uani 1.000000 . . .
C5 C 0.08275(16) -0.58774(7) -0.12292(9) 0.0465(4) Uani 1.000000 . . .
C6 C 0.14230(17) -0.49717(8) -0.18325(12) 0.0596(5) Uani 1.000000 . . .
H8aa H 0.16110(17) -0.46745(8) -0.20436(12) 0.0716(6) Uiso 1.000000 R . .
C7 C 0.23017(17) -0.52983(9) -0.16684(13) 0.0618(5) Uani 1.000000 . . .
H9aa H 0.30933(17) -0.52149(9) -0.17531(13) 0.0742(6) Uiso 1.000000 R . .
C8 C 0.22932(17) -0.72018(9) -0.83275(12) 0.0603(5) Uani 1.000000 . . .
H0ba H 0.30557(17) -0.73125(9) -0.82090(12) 0.0724(6) Uiso 1.000000 R . .
C9 C 0.21565(16) -0.67464(8) -0.86542(11) 0.0526(4) Uani 1.000000 . . .
C10 C 0.09864(16) -0.65796(7) -0.88382(9) 0.0463(4) Uani 1.000000 . . .
C11 C 0.20415(17) -0.57569(8) -0.13750(11) 0.0536(4) Uani 1.000000 . . .
C4aa C -0.2796(2) -0.47915(10) 0.06253(12) 0.0691(6) Uani 1.000000 . . .
H1ba H -0.3115(2) -0.46100(10) 0.10092(12) 0.0829(7) Uiso 1.000000 R . .
C1aa C 0.09065(18) -0.74169(9) -0.60623(14) 0.0658(5) Uani 1.000000 . . .
H2ba H 0.16199(18) -0.75739(9) -0.59491(14) 0.0789(7) Uiso 1.000000 R . .
C2aa C 0.0863(2) -0.69081(9) -0.60862(16) 0.0713(6) Uani 1.000000 . . .
H3ba H 0.1552(2) -0.67288(9) -0.59935(16) 0.0856(7) Uiso 1.000000 R . .
C5aa C -0.15708(18) -0.47693(8) 0.04767(11) 0.0567(4) Uani 1.000000 . . .
H4ba H -0.10756(18) -0.45745(8) 0.07659(11) 0.0680(5) Uiso 1.000000 R . .
C0aa C 0.13304(17) -0.74876(8) -0.81787(12) 0.0572(4) Uani 1.000000 . . .
H5ba H 0.14403(17) -0.77866(8) -0.79510(12) 0.0686(5) Uiso 1.000000 R . .
C6aa C 0.08813(18) -0.61214(7) -0.91857(11) 0.0548(4) Uani 1.000000 . . .
H6ba H 0.01279(18) -0.60042(7) -0.93119(11) 0.0658(5) Uiso 1.000000 R . .
C3aa C -0.0070(2) -0.57170(9) -0.40474(14) 0.0671(6) Uani 1.000000 . . .
H7ba H -0.0088(2) -0.60464(9) -0.41545(14) 0.0805(7) Uiso 1.000000 R . .
C9ba C -0.11476(17) -0.73686(8) -0.99646(11) 0.0536(4) Uani 1.000000 . . .
H8ba H -0.03686(17) -0.74451(8) -0.98251(11) 0.0643(5) Uiso 1.000000 R . .
C8aa C 0.3023(2) -0.60164(10) -0.91474(14) 0.0714(6) Uani 1.000000 . . .
H9ba H 0.3690(2) -0.58273(10) -0.92469(14) 0.0856(7) Uiso 1.000000 R . .
C3ba C 0.0578(2) -0.63415(8) -0.09347(12) 0.0623(5) Uani 1.000000 . . .
H0ca H -0.0207(2) -0.64279(8) -0.08355(12) 0.0747(6) Uiso 1.000000 R . .
C9aa C 0.31582(19) -0.64524(9) -0.88193(13) 0.0661(6) Uani 1.000000 . . .
H1ca H 0.39212(19) -0.65620(9) -0.86993(13) 0.0793(7) Uiso 1.000000 R . .
C0ba C 0.2946(2) -0.60997(10) -0.12064(14) 0.0721(6) Uani 1.000000 . . .
H2ca H 0.3741(2) -0.60226(10) -0.12935(14) 0.0865(8) Uiso 1.000000 R . .
C7aa C 0.1872(2) -0.58471(9) -0.93397(14) 0.0679(6) Uani 1.000000 . . .
H3ca H 0.1783(2) -0.55484(9) -0.95717(14) 0.0815(7) Uiso 1.000000 R . .
C6ba C 0.0205(3) -0.74464(11) -0.3611(2) 0.0685(8) Uani 0.858(2) . . 1
H4ca H 0.0719(3) -0.76460(11) -0.3873(2) 0.0822(9) Uiso 0.858(2) R . 1
C0ca C -0.1667(2) -0.76084(9) -1.05496(12) 0.0639(5) Uani 1.000000 . . .
H5ca H -0.1237(2) -0.78425(9) -1.08039(12) 0.0766(6) Uiso 1.000000 R . .
C7ba C 0.1023(2) -0.49759(10) -0.39661(14) 0.0720(6) Uani 1.000000 . . .
H6ca H 0.1742(2) -0.48096(10) -0.40075(14) 0.0864(7) Uiso 1.000000 R . .
C4ca C 0.0044(3) -0.50006(11) -0.60716(19) 0.0664(7) Uani 0.823(2) . . 1
H7ca H 0.0332(3) -0.48545(11) -0.56421(19) 0.0797(9) Uiso 0.823(2) R . 1
C1ca C -0.2843(2) -0.75015(11) -1.07648(13) 0.0778(7) Uani 1.000000 . . .
H8ca H -0.3197(2) -0.76681(11) -1.11563(13) 0.0933(9) Uiso 1.000000 R . .
C12 C -0.3462(2) -0.71569(12) -1.04040(13) 0.0787(7) Uani 1.000000 . . .
H9ca H -0.4239(2) -0.70872(12) -1.05547(13) 0.0944(9) Uiso 1.000000 R . .
C4ba C -0.3513(2) -0.50783(11) 0.02071(14) 0.0786(7) Uani 1.000000 . . .
H0da H -0.4325(2) -0.50916(11) 0.03079(14) 0.0943(9) Uiso 1.000000 R . .
C2ba C 0.1471(3) -0.66608(10) -0.07960(16) 0.0830(7) Uani 1.000000 . . .
H1da H 0.1287(3) -0.69669(10) -0.06151(16) 0.0996(9) Uiso 1.000000 R . .
C5ba C 0.0185(3) -0.74664(11) -0.2850(2) 0.0668(7) Uani 0.858(2) . . 1
H2da H 0.0701(3) -0.76723(11) -0.2595(2) 0.0802(8) Uiso 0.858(2) R . 1
C8ba C 0.0983(2) -0.54765(10) -0.40892(15) 0.0748(6) Uani 1.000000 . . .
H3da H 0.1679(2) -0.56441(10) -0.41997(15) 0.0898(8) Uiso 1.000000 R . .
C2ca C 0.0044(3) -0.50802(10) -0.73926(17) 0.0579(6) Uani 0.823(2) . . 1
H4da H 0.0344(3) -0.49854(10) -0.78481(17) 0.0694(8) Uiso 0.823(2) R . 1
C1ba C 0.2667(3) -0.65383(11) -0.09202(17) 0.0877(8) Uani 1.000000 . . .
H5da H 0.3270(3) -0.67584(11) -0.08059(17) 0.1053(10) Uiso 1.000000 R . .
C3ca C 0.0478(3) -0.48677(11) -0.6745(2) 0.0692(7) Uani 0.823(2) . . 1
H6da H 0.1070(3) -0.46324(11) -0.6772(2) 0.0831(9) Uiso 0.823(2) R . 1
H4a H -0.5759(16) -0.2310(9) -0.4975(14) 0.072(7) Uiso 1.000000 D . .
H4b H -0.3811(19) -0.2428(10) -0.4591(12) 0.076(7) Uiso 1.000000 D . .
H7da H -0.3106(16) -0.3833(8) -0.3667(12) 0.060(6) Uiso 1.000000 D . .
H8da H -0.1136(15) -0.8595(9) -0.6437(13) 0.064(6) Uiso 1.000000 D . .
H1a H -0.6164(18) -0.4970(9) -0.4632(11) 0.064(6) Uiso 1.000000 D . .
H1b H -0.4278(18) -0.5131(10) -0.4961(15) 0.081(8) Uiso 1.000000 D . .
H9da H -0.3151(16) -0.8612(8) -0.6310(11) 0.056(6) Uiso 1.000000 D . .
H0ea H -0.1141(17) -0.3819(9) -0.3559(13) 0.071(7) Uiso 1.000000 D . .
Si0a Si -0.2588(4) -0.64141(10) -0.3522(2) 0.0553(13) Uani 0.142(2) . U 2
C5ca C -0.1360(9) -0.68271(12) -0.3362(12) 0.057(2) Uani 0.142(2) . U 2
C6ca C -0.0951(15) -0.6960(5) -0.2663(9) 0.058(2) Uani 0.142(2) G U 2
C7ca C -0.0054(16) -0.7306(5) -0.2590(7) 0.063(3) Uani 0.142(2) G U 2
H1ea H 0.0220(16) -0.7395(5) -0.2122(7) 0.075(3) Uiso 0.142(2) R . 2
C8ca C 0.0434(9) -0.7518(2) -0.3215(11) 0.063(3) Uani 0.142(2) G U 2
H2ea H 0.1034(9) -0.7749(2) -0.3166(11) 0.076(3) Uiso 0.142(2) R . 2
C9ca C 0.0025(14) -0.7384(4) -0.3914(8) 0.062(3) Uani 0.142(2) G U 2
H3ea H 0.0351(14) -0.7526(4) -0.4333(8) 0.074(3) Uiso 0.142(2) R . 2
C0da C -0.0872(15) -0.7039(4) -0.3988(8) 0.059(2) Uani 0.142(2) G U 2
H4ea H -0.1146(15) -0.6950(4) -0.4455(8) 0.071(3) Uiso 0.142(2) R . 2
C1da C -0.1440(15) -0.6744(4) -0.2009(9) 0.061(2) Uani 0.142(2) . U 2
H5ea H -0.0921(15) -0.6812(4) -0.1589(9) 0.074(3) Uiso 0.142(2) R . 2
H6ea H -0.2216(15) -0.6886(4) -0.1911(9) 0.074(3) Uiso 0.142(2) R . 2
Si1a Si -0.2266(4) -0.60587(9) -0.5995(2) 0.0845(15) Uani 0.177(2) D U 2
C7da C -0.1357(9) -0.55183(11) -0.7161(3) 0.079(2) Uani 0.177(2) D U 2
C3da C -0.1305(8) -0.5552(2) -0.6395(3) 0.081(2) Uani 0.177(2) DG U 2
C2da C -0.0477(11) -0.5279(3) -0.5997(4) 0.081(3) Uani 0.177(2) G U 2
H7ea H -0.0443(11) -0.5302(3) -0.5484(4) 0.097(3) Uiso 0.177(2) R . 2
C4da C 0.0299(8) -0.4972(3) -0.6366(7) 0.079(3) Uani 0.177(2) G U 2
H8ea H 0.0853(8) -0.4789(3) -0.6100(7) 0.095(3) Uiso 0.177(2) R . 2
C5da C 0.0248(9) -0.4938(2) -0.7133(7) 0.079(3) Uani 0.177(2) G U 2
H9ea H 0.0767(9) -0.4732(2) -0.7380(7) 0.094(3) Uiso 0.177(2) R . 2
C6da C -0.0580(12) -0.52110(19) -0.7530(4) 0.079(2) Uani 0.177(2) G U 2
H0fa H -0.0615(12) -0.51882(19) -0.8043(4) 0.094(3) Uiso 0.177(2) R . 2
C8da C -0.2169(12) -0.5779(4) -0.7717(7) 0.078(3) Uani 0.177(2) D U 2
H1fa H -0.2431(12) -0.5562(4) -0.8108(7) 0.094(3) Uiso 0.177(2) R . 2
H2fa H -0.2864(12) -0.5915(4) -0.7476(7) 0.094(3) Uiso 0.177(2) R . 2
H3fa H -0.3364(19) -0.5919(10) -0.7151(11) 0.053(7) Uiso 0.823(2) D . 1
H4fa H -0.304(2) -0.5852(11) -0.5921(11) 0.064(8) Uiso 0.823(2) D . 1
H5fa H -0.3430(15) -0.6557(10) -0.4179(14) 0.059(7) Uiso 0.858(2) D . 1
H6fa H -0.176(2) -0.6382(12) -0.4883(10) 0.075(9) Uiso 0.858(2) D . 1


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 C24 1.8893(19) . ?
Si1 C122 1.8720(19) . ?
Si2 C53 1.8869(19) . ?
Si2 C147 1.871(2) . ?
Si3 C26 1.891(2) . ?
Si3 C135 1.867(2) . ?
Si4 C14 1.8874(19) . ?
Si4 C83 1.876(2) . ?
Si5 C33 1.8636(18) . ?
Si5 C69 1.874(2) . ?
Si6 C106 1.883(3) . ?
Si6 C116 1.899(2) . ?
O7 C124 1.413(2) . ?
O7 C1 1.374(2) . ?
O8 C38 1.428(2) . ?
O8 C44 1.371(2) . ?
O9 C59 1.410(2) . ?
O9 C3 1.375(2) . ?
O10 C80 1.369(2) . ?
O10 C108 1.419(2) . ?
O10 C1da 1.639(12) . ?
O11 C15 1.369(2) . ?
O11 C54 1.430(2) . ?
O12 C51 1.380(2) . ?
O12 C138 1.457(3) . ?
O12 C8da 1.485(8) . ?
C13 C25 1.420(2) . ?
C13 C70 1.431(2) . ?
C13 C77 1.414(3) . ?
C14 C20 1.417(2) . ?
C14 C43 1.408(2) . ?
C15 C25 1.376(2) . ?
C15 C30 1.415(2) . ?
C16 C24 1.413(2) . ?
C16 C40 1.430(2) . ?
C16 C43 1.435(3) . ?
C17 C44 1.416(2) . ?
C17 C71 1.360(3) . ?
C18 C32 1.446(2) . ?
C18 C53 1.412(3) . ?
C18 C67 1.437(2) . ?
C19 C26 1.409(3) . ?
C19 C48 1.435(3) . ?
C19 C74 1.431(3) . ?
C20 C27 1.436(3) . ?
C20 C35 1.424(2) . ?
C21 C23 1.433(2) . ?
C21 C51 1.373(2) . ?
C21 C2 1.494(2) . ?
C22 C25 1.492(2) . ?
C22 C37 1.420(2) . ?
C22 C44 1.380(2) . ?
C23 C109 1.414(3) . ?
C23 C9ba 1.417(3) . ?
C24 C27 1.408(2) . ?
C26 C50 1.419(2) . ?
C27 C52 1.436(2) . ?
C30 C57 1.366(3) . ?
C32 C33 1.422(2) . ?
C32 C102 1.424(3) . ?
C33 C47 1.416(3) . ?
C33 Si1a 1.960(2) . ?
C34 C38 1.501(3) . ?
C34 C60 1.393(3) . ?
C34 C83 1.388(3) . ?
C35 C65 1.347(3) . ?
C37 C97 1.431(2) . ?
C37 C115 1.412(2) . ?
C39 C47 1.432(3) . ?
C39 C53 1.413(2) . ?
C39 C84 1.429(3) . ?
C40 C45 1.352(3) . ?
C43 C56 1.436(2) . ?
C45 C123 1.399(4) . ?
C46 C80 1.376(2) . ?
C46 C81 1.422(2) . ?
C46 C4 1.489(2) . ?
C47 C58 1.444(2) . ?
C48 C7ba 1.356(3) . ?
C50 C63 1.435(3) . ?
C50 C86 1.424(3) . ?
C51 C143 1.409(3) . ?
C52 C127 1.355(3) . ?
C54 C85 1.493(3) . ?
C55 C93 1.389(3) . ?
C55 C124 1.506(3) . ?
C55 C147 1.401(3) . ?
C56 C123 1.357(3) . ?
C57 C70 1.400(3) . ?
C58 C94 1.349(3) . ?
C59 C140 1.504(3) . ?
C60 C126 1.375(3) . ?
C61 C106 1.392(3) . ?
C61 C108 1.502(3) . ?
C61 C153 1.389(4) . ?
C62 C86 1.358(3) . ?
C62 C112 1.391(3) . ?
C63 C82 1.440(3) . ?
C63 C116 1.418(3) . ?
C65 C127 1.409(4) . ?
C67 C1aa 1.345(3) . ?
C69 C104 1.386(3) . ?
C69 C119 1.412(3) . ?
C70 C87 1.416(3) . ?
C71 C97 1.405(3) . ?
C73 C81 1.415(2) . ?
C73 C5aa 1.363(3) . ?
C74 C116 1.413(3) . ?
C74 C3aa 1.436(3) . ?
C75 C109 1.411(3) . ?
C75 C143 1.364(4) . ?
C77 C133 1.354(3) . ?
C79 C85 1.391(3) . ?
C79 C91 1.383(4) . ?
C80 C99 1.416(3) . ?
C81 C134 1.422(3) . ?
C82 C112 1.346(3) . ?
C83 C129 1.407(3) . ?
C84 C117 1.356(3) . ?
C85 C122 1.401(3) . ?
C87 C152 1.345(4) . ?
C89 C128 1.346(3) . ?
C89 C150 1.413(3) . ?
C91 C131 1.367(4) . ?
C93 C132 1.374(4) . ?
C94 C117 1.416(3) . ?
C97 C128 1.412(3) . ?
C99 C113 1.359(3) . ?
C102 C2aa 1.364(3) . ?
C104 C4ca 1.370(4) . ?
C106 C114 1.408(3) . ?
C109 C12 1.425(3) . ?
C113 C134 1.410(3) . ?
C114 C6ba 1.392(5) . ?
C115 C150 1.363(3) . ?
C116 Si0a 1.969(3) . ?
C118 C126 1.355(4) . ?
C118 C129 1.383(3) . ?
C119 C138 1.484(3) . ?
C119 C2ca 1.412(4) . ?
C120 C135 1.409(3) . ?
C120 C149 1.363(4) . ?
C122 C130 1.398(3) . ?
C130 C131 1.382(3) . ?
C132 C141 1.374(5) . ?
C133 C152 1.415(3) . ?
C134 C4ba 1.419(3) . ?
C135 C140 1.402(3) . ?
C140 C156 1.378(4) . ?
C141 C145 1.370(4) . ?
C145 C147 1.406(3) . ?
C149 C155 1.361(5) . ?
C153 C5ba 1.382(4) . ?
C155 C156 1.390(4) . ?
C1 C2 1.383(3) . ?
C1 C0aa 1.409(3) . ?
C2 C10 1.429(2) . ?
C3 C4 1.377(3) . ?
C3 C6 1.413(3) . ?
C4 C5 1.418(2) . ?
C5 C11 1.427(3) . ?
C5 C3ba 1.416(3) . ?
C6 C7 1.365(3) . ?
C7 C11 1.404(3) . ?
C8 C9 1.397(3) . ?
C8 C0aa 1.365(3) . ?
C9 C10 1.425(3) . ?
C9 C9aa 1.419(3) . ?
C10 C6aa 1.417(3) . ?
C11 C0ba 1.417(3) . ?
C4aa C5aa 1.402(3) . ?
C4aa C4ba 1.353(3) . ?
C1aa C2aa 1.406(3) . ?
C6aa C7aa 1.373(3) . ?
C3aa C8ba 1.356(3) . ?
C9ba C0ca 1.373(3) . ?
C8aa C9aa 1.350(4) . ?
C8aa C7aa 1.412(4) . ?
C3ba C2ba 1.355(3) . ?
C0ba C1ba 1.354(4) . ?
C6ba C5ba 1.378(5) . ?
C0ca C1ca 1.401(4) . ?
C7ba C8ba 1.401(4) . ?
C4ca C3ca 1.366(5) . ?
C1ca C12 1.349(4) . ?
C2ba C1ba 1.402(4) . ?
C2ca C3ca 1.393(4) . ?
Si0a C5ca 1.807(10) . ?
C5ca C6ca 1.3900 . ?
C5ca C0da 1.3900 . ?
C6ca C7ca 1.3900 . ?
C6ca C1da 1.438(19) . ?
C7ca C8ca 1.3900 . ?
C8ca C9ca 1.3900 . ?
C9ca C0da 1.3900 . ?
Si1a C3da 1.910(5) . ?
C7da C3da 1.3900 . ?
C7da C6da 1.3900 . ?
C7da C8da 1.529(12) . ?
C3da C2da 1.3900 . ?
C2da C4da 1.3900 . ?
C4da C5da 1.3900 . ?
C5da C6da 1.3900 . ?

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
C122 Si1 C24 115.09(8) . . ?
C147 Si2 C53 110.22(8) . . ?
C135 Si3 C26 113.35(9) . . ?
C83 Si4 C14 114.23(8) . . ?
C1 O7 C124 116.72(14) . . ?
C44 O8 C38 117.41(12) . . ?
C3 O9 C59 118.27(14) . . ?
C54 O11 C15 117.29(12) . . ?
C70 C13 C25 119.09(16) . . ?
C77 C13 C25 122.38(15) . . ?
C77 C13 C70 118.49(16) . . ?
C20 C14 Si4 123.56(13) . . ?
C43 C14 Si4 118.14(13) . . ?
C43 C14 C20 118.22(16) . . ?
C25 C15 O11 116.31(13) . . ?
C30 C15 O11 122.28(15) . . ?
C30 C15 C25 121.41(16) . . ?
C40 C16 C24 121.94(17) . . ?
C43 C16 C24 120.49(15) . . ?
C43 C16 C40 117.57(16) . . ?
C71 C17 C44 119.49(16) . . ?
C53 C18 C32 120.08(15) . . ?
C67 C18 C32 117.39(17) . . ?
C67 C18 C53 122.53(17) . . ?
C48 C19 C26 122.16(19) . . ?
C74 C19 C26 120.95(16) . . ?
C74 C19 C48 116.89(18) . . ?
C27 C20 C14 120.06(15) . . ?
C35 C20 C14 121.94(17) . . ?
C35 C20 C27 118.00(16) . . ?
C51 C21 C23 119.21(16) . . ?
C2 C21 C23 119.30(15) . . ?
C2 C21 C51 121.49(16) . . ?
C37 C22 C25 121.32(14) . . ?
C44 C22 C25 119.43(14) . . ?
C44 C22 C37 119.25(14) . . ?
C109 C23 C21 119.78(17) . . ?
C9ba C23 C21 122.31(16) . . ?
C9ba C23 C109 117.91(18) . . ?
C16 C24 Si1 123.42(13) . . ?
C27 C24 Si1 118.53(12) . . ?
C27 C24 C16 117.97(16) . . ?
C15 C25 C13 119.43(14) . . ?
C22 C25 C13 121.43(14) . . ?
C22 C25 C15 119.14(14) . . ?
C19 C26 Si3 123.28(13) . . ?
C50 C26 Si3 118.60(14) . . ?
C50 C26 C19 118.12(17) . . ?
C24 C27 C20 121.61(15) . . ?
C52 C27 C20 117.48(16) . . ?
C52 C27 C24 120.92(17) . . ?
C57 C30 C15 119.24(17) . . ?
C33 C32 C18 121.65(16) . . ?
C102 C32 C18 117.37(16) . . ?
C102 C32 C33 120.97(17) . . ?
C47 C33 C32 117.01(16) . . ?
C60 C34 C38 118.77(18) . . ?
C83 C34 C38 121.52(17) . . ?
C83 C34 C60 119.71(19) . . ?
C65 C35 C20 122.4(2) . . ?
C97 C37 C22 119.43(15) . . ?
C115 C37 C22 122.26(14) . . ?
C115 C37 C97 118.28(15) . . ?
C34 C38 O8 108.51(13) . . ?
C53 C39 C47 120.98(16) . . ?
C84 C39 C47 117.78(16) . . ?
C84 C39 C53 121.23(17) . . ?
C45 C40 C16 122.1(2) . . ?
C16 C43 C14 121.31(15) . . ?
C56 C43 C14 120.88(18) . . ?
C56 C43 C16 117.81(16) . . ?
C17 C44 O8 122.36(15) . . ?
C22 C44 O8 116.37(13) . . ?
C22 C44 C17 121.26(15) . . ?
C123 C45 C40 120.5(2) . . ?
C81 C46 C80 119.21(16) . . ?
C4 C46 C80 121.21(15) . . ?
C4 C46 C81 119.44(15) . . ?
C39 C47 C33 121.54(15) . . ?
C58 C47 C33 120.92(17) . . ?
C58 C47 C39 117.54(17) . . ?
C7ba C48 C19 122.9(2) . . ?
C63 C50 C26 121.19(17) . . ?
C86 C50 C26 121.07(18) . . ?
C86 C50 C63 117.73(16) . . ?
C21 C51 O12 118.32(15) . . ?
C143 C51 O12 120.74(17) . . ?
C143 C51 C21 120.86(18) . . ?
C127 C52 C27 121.7(2) . . ?
C18 C53 Si2 123.14(12) . . ?
C39 C53 Si2 118.19(14) . . ?
C39 C53 C18 118.53(16) . . ?
C85 C54 O11 108.84(13) . . ?
C124 C55 C93 118.5(2) . . ?
C147 C55 C93 119.9(2) . . ?
C147 C55 C124 121.5(2) . . ?
C123 C56 C43 121.7(2) . . ?
C70 C57 C30 121.66(15) . . ?
C94 C58 C47 122.24(19) . . ?
C140 C59 O9 108.12(16) . . ?
C126 C60 C34 120.7(2) . . ?
C108 C61 C106 121.6(3) . . ?
C153 C61 C106 119.9(2) . . ?
C153 C61 C108 118.4(3) . . ?
C112 C62 C86 120.4(2) . . ?
C82 C63 C50 117.19(17) . . ?
C116 C63 C50 120.06(16) . . ?
C116 C63 C82 122.74(17) . . ?
C127 C65 C35 120.00(19) . . ?
C1aa C67 C18 122.79(19) . . ?
C104 C69 Si5 120.62(18) . . ?
C119 C69 Si5 120.64(16) . . ?
C119 C69 C104 118.4(2) . . ?
C57 C70 C13 119.01(16) . . ?
C87 C70 C13 118.06(18) . . ?
C87 C70 C57 122.91(17) . . ?
C97 C71 C17 121.79(15) . . ?
C5aa C73 C81 122.11(17) . . ?
C116 C74 C19 120.85(17) . . ?
C3aa C74 C19 118.06(18) . . ?
C3aa C74 C116 121.09(19) . . ?
C143 C75 C109 121.13(19) . . ?
C133 C77 C13 121.17(19) . . ?
C91 C79 C85 121.5(2) . . ?
C46 C80 O10 116.40(15) . . ?
C99 C80 O10 122.87(17) . . ?
C99 C80 C46 120.69(18) . . ?
C73 C81 C46 122.94(16) . . ?
C134 C81 C46 120.08(16) . . ?
C134 C81 C73 116.98(16) . . ?
C112 C82 C63 122.35(19) . . ?
C34 C83 Si4 125.38(14) . . ?
C129 C83 Si4 116.50(15) . . ?
C129 C83 C34 118.11(18) . . ?
C117 C84 C39 122.54(19) . . ?
C79 C85 C54 119.24(18) . . ?
C122 C85 C54 121.22(17) . . ?
C122 C85 C79 119.54(18) . . ?
C62 C86 C50 122.1(2) . . ?
C152 C87 C70 121.92(19) . . ?
C150 C89 C128 119.97(18) . . ?
C131 C91 C79 119.4(2) . . ?
C132 C93 C55 120.8(3) . . ?
C117 C94 C58 120.06(18) . . ?
C71 C97 C37 118.63(16) . . ?
C128 C97 C37 118.43(17) . . ?
C128 C97 C71 122.94(15) . . ?
C113 C99 C80 120.30(19) . . ?
C2aa C102 C32 122.3(2) . . ?
C4ca C104 C69 122.7(3) . . ?
C61 C106 Si6 124.18(19) . . ?
C114 C106 Si6 117.8(2) . . ?
C114 C106 C61 118.1(2) . . ?
C75 C109 C23 118.65(19) . . ?
C12 C109 C23 118.8(2) . . ?
C12 C109 C75 122.5(2) . . ?
C82 C112 C62 120.18(18) . . ?
C134 C113 C99 121.35(19) . . ?
C6ba C114 C106 121.3(3) . . ?
C150 C115 C37 121.22(16) . . ?
C74 C116 C63 118.58(17) . . ?
C94 C117 C84 119.8(2) . . ?
C129 C118 C126 119.9(2) . . ?
C138 C119 C69 122.3(2) . . ?
C2ca C119 C69 118.8(2) . . ?
C2ca C119 C138 118.8(2) . . ?
C149 C120 C135 122.2(3) . . ?
C85 C122 Si1 124.73(14) . . ?
C130 C122 Si1 117.51(15) . . ?
C130 C122 C85 117.76(18) . . ?
C56 C123 C45 120.23(19) . . ?
C55 C124 O7 110.10(16) . . ?
C118 C126 C60 120.5(2) . . ?
C65 C127 C52 120.40(18) . . ?
C97 C128 C89 121.87(17) . . ?
C118 C129 C83 121.1(2) . . ?
C131 C130 C122 121.8(2) . . ?
C130 C131 C91 120.1(2) . . ?
C141 C132 C93 120.4(3) . . ?
C152 C133 C77 120.4(2) . . ?
C113 C134 C81 118.30(18) . . ?
C4ba C134 C81 119.43(18) . . ?
C4ba C134 C113 122.26(19) . . ?
C120 C135 Si3 118.17(18) . . ?
C140 C135 Si3 124.99(17) . . ?
C140 C135 C120 116.8(2) . . ?
C135 C140 C59 121.6(2) . . ?
C156 C140 C59 118.0(2) . . ?
C156 C140 C135 120.4(2) . . ?
C145 C141 C132 119.3(2) . . ?
C75 C143 C51 120.4(2) . . ?
C147 C145 C141 122.3(2) . . ?
C55 C147 Si2 124.12(16) . . ?
C145 C147 Si2 118.62(16) . . ?
C145 C147 C55 117.3(2) . . ?
C155 C149 C120 119.9(3) . . ?
C115 C150 C89 120.23(19) . . ?
C133 C152 C87 119.93(19) . . ?
C5ba C153 C61 121.4(3) . . ?
C156 C155 C149 120.0(3) . . ?
C155 C156 C140 120.6(3) . . ?
C2 C1 O7 116.27(15) . . ?
C0aa C1 O7 122.73(17) . . ?
C0aa C1 C2 120.98(17) . . ?
C1 C2 C21 119.07(15) . . ?
C10 C2 C21 121.77(16) . . ?
C10 C2 C1 119.00(16) . . ?
C4 C3 O9 115.86(15) . . ?
C6 C3 O9 122.55(17) . . ?
C6 C3 C4 121.59(18) . . ?
C3 C4 C46 117.88(16) . . ?
C5 C4 C46 122.78(16) . . ?
C5 C4 C3 119.25(15) . . ?
C11 C5 C4 119.38(17) . . ?
C3ba C5 C4 122.43(17) . . ?
C3ba C5 C11 118.17(18) . . ?
C7 C6 C3 119.15(19) . . ?
C11 C7 C6 121.72(18) . . ?
C0aa C8 C9 121.34(18) . . ?
C10 C9 C8 119.09(17) . . ?
C9aa C9 C8 121.35(19) . . ?
C9aa C9 C10 119.55(19) . . ?
C9 C10 C2 119.41(17) . . ?
C6aa C10 C2 122.86(17) . . ?
C6aa C10 C9 117.66(17) . . ?
C7 C11 C5 118.78(18) . . ?
C0ba C11 C5 119.0(2) . . ?
C0ba C11 C7 122.2(2) . . ?
C4ba C4aa C5aa 119.66(19) . . ?
C2aa C1aa C67 119.78(19) . . ?
C1aa C2aa C102 120.3(2) . . ?
C4aa C5aa C73 120.42(18) . . ?
C8 C0aa C1 120.13(19) . . ?
C7aa C6aa C10 121.2(2) . . ?
C8ba C3aa C74 122.1(2) . . ?
C0ca C9ba C23 121.45(19) . . ?
C7aa C8aa C9aa 120.1(2) . . ?
C2ba C3ba C5 120.7(2) . . ?
C8aa C9aa C9 121.2(2) . . ?
C1ba C0ba C11 120.8(2) . . ?
C8aa C7aa C6aa 120.3(2) . . ?
C5ba C6ba C114 119.7(3) . . ?
C1ca C0ca C9ba 120.2(2) . . ?
C8ba C7ba C48 119.9(2) . . ?
C3ca C4ca C104 119.4(3) . . ?
C12 C1ca C0ca 120.0(2) . . ?
C1ca C12 C109 121.6(2) . . ?
C4aa C4ba C134 121.4(2) . . ?
C1ba C2ba C3ba 121.2(3) . . ?
C6ba C5ba C153 119.5(3) . . ?
C7ba C8ba C3aa 120.1(2) . . ?
C3ca C2ca C119 120.0(3) . . ?
C2ba C1ba C0ba 120.1(2) . . ?
C2ca C3ca C4ca 120.8(3) . . ?
C6ca C5ca Si0a 123.7 . . ?
C0da C5ca Si0a 116.1 . . ?
C0da C5ca C6ca 120.0 . . ?
C7ca C6ca C5ca 120.0 . . ?
C1da C6ca C5ca 120.9(16) . . ?
C1da C6ca C7ca 119.1(16) . . ?
C8ca C7ca C6ca 120.0 . . ?
C9ca C8ca C7ca 120.0 . . ?
C0da C9ca C8ca 120.0 . . ?
C9ca C0da C5ca 120.0 . . ?
C6da C7da C3da 120.0 . . ?
C8da C7da C3da 129.9 . . ?
C8da C7da C6da 110.1 . . ?
C7da C3da Si1a 114.1(4) . . ?
C2da C3da Si1a 125.2(5) . . ?
C2da C3da C7da 120.0 . . ?
C4da C2da C3da 120.0 . . ?
C5da C4da C2da 120.0 . . ?
C6da C5da C4da 120.0 . . ?
C5da C6da C7da 120.0 . . ?

_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 1.982
_oxdiff_exptl_absorpt_empirical_full_min 0.525
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Si1 H1a 1 1.4150 0.0200 0.0068
Si1 H1b 1 1.4150 0.0200 0.0266
Si2 H8da 1 1.4150 0.0200 0.0191
Si2 H9da 1 1.4150 0.0200 0.0454
Si3 H7da 1 1.4150 0.0200 0.0613
Si3 H0ea 1 1.4150 0.0200 0.0229
Si4 H4a 1 1.4150 0.0200 0.0713
Si4 H4b 1 1.4150 0.0200 0.0026
Si5 H3fa 1 1.4150 0.0200 0.0346
Si6 H6fa 1 1.4150 0.0200 -0.0147
O12 C7da 1 2.3600 0.0020 0.0048
Si1a C33 1 1.8900 0.0030 -0.0704
C3da Si1a 1 1.8900 0.0060 -0.0202
C8da C51 1 2.3800 0.0040 0.0070
H4fa Si5 1 1.4150 0.0200 0.0328
H5fa Si6 1 1.4150 0.0200 0.0274

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Si0a 0.1000
C5ca 0.1000
C6ca 0.1000
C7ca 0.1000
C8ca 0.1000
C9ca 0.1000
C0da 0.1000
C1da 0.1000
Si1a 0.1000
C7da 0.1000
C3da 0.1000
C2da 0.1000
C4da 0.1000
C5da 0.1000
C6da 0.1000
C8da 0.1000

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Si0a C5ca 0.0040
C5ca C6ca 0.0040
C5ca C0da 0.0040
C6ca C7ca 0.0040
C6ca C1da 0.0040
C7ca C8ca 0.0040
C8ca C9ca 0.0040
C9ca C0da 0.0040
Si1a C3da 0.0040
C7da C3da 0.0040
C7da C6da 0.0040
C7da C8da 0.0040
C3da C2da 0.0040
C2da C4da 0.0040
C4da C5da 0.0040
C5da C6da 0.0040

####################################################################### 
# 
# 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_yt5_010_190218
_database_code_depnum_ccdc_archive 'CCDC 1916745'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Tokoro'
;Yokohama National University
Japan
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C40 H32 O2 Si2'
_chemical_formula_sum            'C40 H32 O2 Si2'
_chemical_formula_weight         600.87
_chemical_oxdiff_formula         C40H32O2Si2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.45340(10)
_cell_length_b                   12.10100(10)
_cell_length_c                   13.64410(10)
_cell_angle_alpha                110.8110(10)
_cell_angle_beta                 104.5240(10)
_cell_angle_gamma                95.2830(10)
_cell_volume                     1530.15(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23098
_cell_measurement_temperature    223
_cell_measurement_theta_max      71.1640
_cell_measurement_theta_min      4.2120
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'transparent green'
_exptl_crystal_density_diffrn    1.3040
_exptl_crystal_description       block
_exptl_crystal_F_000             634.6922
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -8 0.1192
-1 -6 7 0.0725
1 7 -7 0.0833
1 0 -8 0.1197
-2 -6 8 0.0837
2 7 -7 0.0891
-2 -7 5 0.1306
2 7 -6 0.0794
0 1 8 0.1461
0 1 7 0.1500
-2 -7 6 0.0891
2 7 -5 0.0955
-2 -7 4 0.1116
-2 -5 8 0.0805
0 1 7 0.1515
2 7 -5 0.0967
2 7 -5 0.0992
2 7 -1 0.1403
-3 -5 8 0.0870
-3 -7 3 0.1208
3 6 -7 0.0850
3 7 -4 0.0924
-1 1 7 0.1497
-3 -4 8 0.0889
4 5 -7 0.0926
3 6 -3 0.1061
-3 -6 1 0.1261
-4 -4 8 0.0834
-4 -6 2 0.1170
4 5 -7 0.0951
2 1 -9 0.1282
-5 -4 7 0.0951
5 4 -7 0.0971
-2 1 8 0.1332
1 -1 -8 0.1406
-4 -5 2 0.1212
5 5 -3 0.1134
-5 -5 3 0.1143
5 3 -7 0.0945
2 -1 -8 0.1345
-5 -5 3 0.1147
6 3 -6 0.0954
5 4 -2 0.1188
-5 -2 7 0.0971
-5 -4 1 0.1226
-5 -1 7 0.0970
6 2 -6 0.0923
-5 -3 1 0.1195
5 3 -1 0.1169
6 1 -6 0.0932
6 3 -1 0.1163
-6 -1 6 0.0919
6 2 0 0.1162
6 0 -5 0.0941
-6 0 6 0.0903
5 -1 -7 0.0983
-6 1 5 0.0903
6 1 0 0.1106
6 -1 -5 0.0920
-4 -2 -3 0.1289
6 1 1 0.1053
-6 -1 -2 0.1126
6 -2 -4 0.0945
6 0 2 0.1077
-6 2 4 0.0933
-6 0 -2 0.1073
6 -3 -4 0.0960
-6 3 4 0.0964
-6 0 -3 0.1052
-5 1 -3 0.1070
5 -1 3 0.1084
-6 4 2 0.1015
6 -4 -2 0.1020
4 -1 5 0.1082
-5 3 -4 0.1070
5 -5 -1 0.1025
4 -7 2 0.1008
-4 7 -2 0.1033
-4 5 -5 0.1020
3 -4 6 0.1037
2 -7 4 0.0947
-3 7 -3 0.0939
0 7 -7 0.0750
0 -7 7 0.0750
3 5 -8 0.0805
5 2 -7 0.0883
6 0 -6 0.0858
-3 -3 -4 0.1238
6 1 2 0.0964
5 -1 3 0.0914

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.15
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
0.3203 -0.3742 -7.8277 0.2301 0.1087 0.9671
-1.0941 -6.4505 7.2739 -0.8770 -0.4100 -0.2507
1.1180 6.9599 -6.5033 0.9004 0.4208 0.1104
0.5227 -0.3293 -7.9105 0.2295 0.1395 0.9633
-1.7278 -5.8885 7.7244 -0.8101 -0.4881 -0.3248
1.8007 6.6124 -6.7947 0.8478 0.5105 0.1437
-1.9998 -7.0000 5.0001 -0.8149 -0.5330 0.1183
1.9997 7.0000 -6.0001 0.8509 0.5424 0.0029
0.0001 1.0002 7.9999 -0.1852 -0.0468 -1.0597
0.0001 1.0002 6.9999 -0.1492 -0.0373 -0.9384
-1.9997 -7.0000 6.0001 -0.8509 -0.5424 -0.0029
1.9998 7.0000 -5.0001 0.8149 0.5330 -0.1183
-1.9998 -7.0000 4.0001 -0.7790 -0.5235 0.2396
-1.9997 -4.9999 8.0001 -0.7182 -0.5036 -0.4247
0.0001 1.0002 6.9999 -0.1492 -0.0373 -0.9384
1.9998 7.0000 -5.0001 0.8149 0.5330 -0.1183
1.9998 7.0000 -5.0001 0.8149 0.5330 -0.1183
1.9998 7.0001 -1.0002 0.6712 0.4952 -0.6033
-2.9997 -5.0000 8.0001 -0.6778 -0.6456 -0.3761
-2.9998 -7.0001 3.0002 -0.7027 -0.6560 0.4094
2.9997 6.0000 -7.0001 0.7442 0.6650 0.1652
2.9998 7.0001 -4.0002 0.7387 0.6655 -0.2882
-0.9999 1.0002 6.9999 -0.1089 -0.1793 -0.8898
-2.9998 -4.0000 8.0001 -0.5756 -0.6168 -0.4657
3.9997 5.0000 -7.0001 0.6016 0.7781 0.2062
2.9998 6.0001 -3.0002 0.6005 0.6272 -0.3198
-2.9998 -6.0002 1.0002 -0.5286 -0.6083 0.5623
-3.9997 -4.0000 8.0001 -0.5352 -0.7588 -0.4171
-3.9998 -6.0002 2.0002 -0.5242 -0.7597 0.4897
3.9997 5.0000 -7.0001 0.6016 0.7781 0.2062
1.9998 0.9999 -9.0000 0.3450 0.3978 0.9044
-4.9998 -4.0001 7.0001 -0.4590 -0.8913 -0.2472
4.9998 4.0001 -7.0001 0.4590 0.8913 0.2472
-1.9999 1.0001 7.9999 -0.1045 -0.3307 -0.9624
0.9999 -1.0002 -7.9999 0.1448 0.1887 1.0110
-3.9998 -5.0002 2.0002 -0.4219 -0.7309 0.4001
4.9998 5.0002 -3.0002 0.4175 0.8823 -0.3274
-4.9998 -5.0002 3.0002 -0.4175 -0.8823 0.3274
4.9998 3.0001 -7.0001 0.3567 0.8625 0.3368
1.9999 -1.0001 -7.9999 0.1045 0.3307 0.9624
-4.9998 -5.0002 3.0002 -0.4175 -0.8823 0.3274
5.9998 3.0002 -6.0001 0.2805 0.9950 0.1670
4.9998 4.0003 -2.0002 0.2793 0.8440 -0.3591
-4.9998 -2.0001 7.0001 -0.2544 -0.8336 -0.4264
-4.9998 -4.0003 1.0002 -0.2434 -0.8346 0.4803
-4.9998 -1.0001 7.0001 -0.1522 -0.8048 -0.5161
5.9998 2.0002 -6.0001 0.1782 0.9662 0.2566
-4.9999 -3.0003 1.0001 -0.1411 -0.8058 0.3907
4.9999 3.0003 -1.0001 0.1411 0.8058 -0.3907
5.9998 1.0002 -6.0001 0.0759 0.9373 0.3462
5.9999 3.0004 -1.0002 0.1008 0.9477 -0.4393
-5.9998 -1.0002 6.0001 -0.0759 -0.9373 -0.3462
5.9999 2.0004 -0.0001 -0.0374 0.9095 -0.4710
5.9999 0.0002 -5.0001 -0.0623 0.8991 0.3146
-5.9998 -0.0002 6.0001 0.0264 -0.9085 -0.4358
4.9999 -0.9999 -7.0000 -0.0524 0.7472 0.6953
-5.9999 0.9998 5.0000 0.1646 -0.8702 -0.4042
5.9999 1.0004 -0.0001 -0.1397 0.8806 -0.3813
5.9999 -0.9998 -5.0000 -0.1646 0.8702 0.4042
-4.0000 -2.0003 -2.9999 0.0645 -0.5972 0.7375
5.9999 1.0004 0.9999 -0.1756 0.8712 -0.5026
-5.9999 -1.0004 -1.9999 0.2115 -0.8617 0.6238
5.9999 -1.9998 -4.0000 -0.3028 0.8320 0.3726
6.0000 0.0004 1.9999 -0.3138 0.8329 -0.5342
-5.9999 1.9998 4.0000 0.3028 -0.8320 -0.3726
-6.0000 -0.0004 -1.9999 0.3138 -0.8329 0.5342
5.9999 -2.9998 -4.0000 -0.4051 0.8031 0.4622
-5.9999 2.9998 4.0000 0.4051 -0.8031 -0.4622
-6.0000 -0.0005 -2.9999 0.3497 -0.8235 0.6555
-5.0000 0.9996 -2.9999 0.4117 -0.6527 0.5172
5.0000 -0.9996 2.9999 -0.4117 0.6527 -0.5172
-6.0000 3.9997 2.0000 0.5792 -0.7554 -0.3093
6.0000 -3.9997 -2.0000 -0.5792 0.7554 0.3093
4.0001 -0.9996 4.9999 -0.4432 0.4918 -0.7111
-5.0001 2.9996 -3.9999 0.6522 -0.5856 0.4592
5.0000 -4.9997 -1.0000 -0.6771 0.5752 0.3263
4.0001 -6.9997 2.0001 -0.9491 0.3472 0.1904
-4.0001 6.9997 -2.0001 0.9491 -0.3472 -0.1904
-4.0001 4.9996 -5.0000 0.8523 -0.3765 0.3526
3.0001 -3.9996 6.0000 -0.7456 0.2539 -0.5149
2.0002 -6.9998 4.0001 -0.9403 0.0444 0.0451
-3.0002 6.9997 -3.0001 0.9447 -0.1958 -0.1177
-0.0003 6.9998 -7.0001 0.9674 0.2679 0.2214
0.0003 -6.9998 7.0001 -0.9674 -0.2679 -0.2214
2.9997 5.0000 -8.0001 0.6778 0.6456 0.3761
4.9998 2.0001 -7.0001 0.2544 0.8336 0.4264
5.9998 0.0002 -6.0001 -0.0264 0.9085 0.4358
-3.0000 -3.0003 -3.9999 -0.0421 -0.4746 0.8997
5.9999 1.0004 1.9999 -0.2115 0.8617 -0.6238
5.0000 -0.9996 2.9999 -0.4117 0.6527 -0.5172

_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37126
_diffrn_reflns_theta_full        71.7458
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         3.99
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9813
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_ambient_temperature      223
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00 104.00   0.50    0.50    --   45.20  22.00 -82.00  234
  2  ω     22.00 134.00   0.50    0.50    --   98.30 -22.00 111.00  224
  3  ω    154.00 187.00   0.50    0.50    --   98.30  22.00 -82.00   66
  4  ω     56.00 114.00   0.50    0.50    --   98.30  22.00 -82.00  116
  5  ω     37.00  63.00   0.50    0.50    --   45.20  82.00-120.00   52
  6  ω    -44.00  84.00   0.50    0.50    --   45.20 -77.00 -90.00  256
  7  ω     62.00 108.00   0.50    0.50    --   45.20 -22.00 111.00   92
  8  ω    -44.00  -9.00   0.50    0.50    --   45.20 -22.00 111.00   70
  9  ω      4.00  30.00   0.50    0.50    --   45.20  82.00-120.00   52
 10  ω      6.00  42.00   0.50    0.50    --   45.20 -22.00 111.00   72
 11  ω      6.00  56.00   0.50    0.50    --   48.00  81.00  39.74  100
 12  ω     64.00 137.00   0.50    0.50    --   48.00  68.00 -24.29  146
 13  ω     16.00  60.00   0.50    0.50    --   48.00  68.00 -24.29   88
 14  ω     57.00 102.00   0.50    0.50    --   48.00  81.00  39.74   90
 15  ω     15.00  91.00   0.50    0.50    --   56.00  82.00-139.41  152
 16  ω    114.00 140.00   0.50    0.50    --   56.00  82.00-139.41   52
 17  ω     19.00  50.00   0.50    0.50    --   60.00  80.00  70.74   62
 18  ω     71.00 148.00   0.50    0.50    --   60.00  80.00  70.74  154
 19  ω    116.00 142.00   0.50    0.50    --   64.00  82.00 101.25   52
 20  ω     23.00  68.00   0.50    0.50    --   64.00  82.00 134.05   90
 21  ω     22.00  53.00   0.50    0.50    --   64.00  82.00 101.25   62
 22  ω    119.00 146.00   0.50    0.50    --   64.00  82.00 134.05   54
 23  ω     87.00 159.00   0.50    0.50    --   72.00  82.00-102.39  144
 24  ω     30.00  72.00   0.50    0.50    --   72.00  82.00-102.39   84
 25  ω     30.00  55.00   0.50    0.50    --   72.00  81.00 -16.13   50
 26  ω     34.00  68.00   0.50    0.50    --   76.00  81.00 157.59   68
 27  ω     34.00  87.00   0.50    0.50    --   76.00  81.00 -65.19  106
 28  ω    140.00 165.00   0.50    0.50    --   76.00  81.00 -65.19   50
 29  ω    125.00 151.00   0.50    0.50    --   76.00  81.00  19.97   52
 30  ω     35.00  61.00   0.50    0.50    --   76.00  81.00  19.97   52
 31  ω     35.00  63.00   0.50    0.50    --   76.00  81.00-159.66   56
 32  ω    128.00 164.00   0.50    0.50    --   76.00  81.00 157.59   72
 33  ω     38.00  66.00   0.50    0.50    --   80.00  81.00  64.34   56
 34  ω     58.00 186.00   0.50    0.50    --   98.30  79.00-129.02  256
 35  ω    131.00 156.00   0.50    0.50    --   98.30  82.00 -90.00   50
 36  ω    105.00 136.00   0.50    0.50    --   98.30  82.00 120.00   62
 37  ω     56.00  96.00   0.50    0.50    --   98.30  82.00 -90.00   80
 38  ω     56.00  84.00   0.50    0.50    --   98.30  82.00 120.00   56
 39  ω    140.00 188.00   0.50    0.50    --   98.30  82.00-180.00   96
 40  ω     56.00 118.00   0.50    0.50    --   98.30  82.00-180.00  124
 41  ω     46.00 139.00   0.50    0.50    --   98.30 -82.00-120.00  186
 42  ω    101.00 186.00   0.50    0.50    --   98.30  82.00 -60.00  170
 43  ω    152.00 186.00   0.50    0.50    --   98.30  82.00  90.00   68
 44  ω     59.00 122.00   0.50    0.50    --   98.30  77.00  30.00  126
 45  ω    107.00 140.00   0.50    0.50    --   98.30 -30.00 -90.00   66
 46  ω     56.00 107.00   0.50    0.50    --   98.30  82.00  90.00  102
 47  ω     60.00  96.00   0.50    0.50    --   98.30  82.00 -60.00   72
 48  ω     50.00  97.00   0.50    0.50    --   98.30 -30.00 -90.00   94
 49  ω      9.00  38.00   0.50    0.50    --   98.30 -30.00 -90.00   58
 50  ω    124.00 150.00   0.50    0.50    --   98.30  82.00   0.00   52
 51  ω    131.00 156.00   0.50    0.50    --   98.30  82.00 150.00   50
 52  ω     59.00 128.00   0.50    0.50    --   98.30  82.00 150.00  138
 53  ω     58.00 115.00   0.50    0.50    --   98.30  82.00   0.00  114
 54  ω    104.00 188.00   0.50    0.50    --   98.30  61.00  90.00  168
 55  ω     55.00 140.00   0.50    0.50    --   98.30 -82.00  90.00  170
 56  ω     59.00 138.00   0.50    0.50    --   98.30  77.00-150.00  158
 57  ω     12.00  50.00   0.50    0.50    --   98.30 -82.00  90.00   76
 58  ω     86.00 126.00   0.50    0.50    --   98.30  61.00 -60.00   80
 59  ω     68.00 187.00   0.50    0.50    --   98.30  61.00   0.00  238
 60  ω     80.00 182.00   0.50    0.50    --   98.30  61.00 150.00  204
 61  ω    152.00 177.00   0.50    0.50    --   98.30  82.00  60.00   50
 62  ω    104.00 129.00   0.50    0.50    --   98.30  82.00 -90.00   50
 63  ω     57.00 140.00   0.50    0.50    --   98.30  82.00  60.00  166
 64  ω    150.00 178.00   0.50    0.50    --   98.30  61.00  60.00   56
 65  ω     52.00 141.00   0.50    0.50    --   98.30 -82.00  30.00  178
 66  ω     69.00 120.00   0.50    0.50    --   98.30 -82.00 -90.00  102
 67  ω     13.00  38.00   0.50    0.50    --   98.30 -82.00  30.00   50
 68  ω    109.00 142.00   0.50    0.50    --   98.30  82.00 -30.00   66
 69  ω     56.00  81.00   0.50    0.50    --   98.30  82.00 -30.00   50
 70  ω     15.00  59.00   0.50    0.50    --   98.30 -82.00 -90.00   88
 71  ω     81.00 136.00   0.50    0.50    --   98.30  61.00  60.00  110
 72  ω     32.00 124.00   0.50    0.50    --   98.30 -82.00 150.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0403316000
_diffrn_orient_matrix_UB_12      0.1022742000
_diffrn_orient_matrix_UB_13      -0.0359314000
_diffrn_orient_matrix_UB_21      0.1419681000
_diffrn_orient_matrix_UB_22      0.0288272000
_diffrn_orient_matrix_UB_23      -0.0094518000
_diffrn_orient_matrix_UB_31      -0.0486151000
_diffrn_orient_matrix_UB_32      -0.0896252000
_diffrn_orient_matrix_UB_33      -0.1212520000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5385
_reflns_number_total             5873
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4353
_refine_diff_density_min         -0.5562
_refine_diff_density_rms         0.0425
_refine_ls_d_res_high            0.8118
_refine_ls_d_res_low             11.0825
_refine_ls_goodness_of_fit_ref   1.0412
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.0412
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+0.5043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1042
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C37(H37a,H37b)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C2aa(H2aa), C13(H13), C1aa(H1aa), C32(H32), C41(H41), C31(H31),
 C28(H28), C5aa(H5aa), C4aa(H4aa), C14(H14), C3aa(H3aa), C36(H36), C4(H4),
 C2(H2), C1(H1), C6aa(H6aa), C18(H18), C7aa(H7aa), C17(H17), C12(H12), C20(H20),
  C0aa(H0aa), C3(H3)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Si1 Si 0.21456(5) 0.29586(4) 0.42437(4) 0.04914(14) Uani 1.000000 .
Si2 Si 0.06065(5) 0.57493(5) 0.87289(4) 0.05703(15) Uani 1.000000 .
O3 O 0.24396(10) 0.11335(10) 0.67613(8) 0.0407(2) Uani 1.000000 .
O4 O 0.33211(11) 0.28985(9) 0.89550(9) 0.0419(2) Uani 1.000000 .
C5 C 0.30573(13) 0.08776(12) 0.87912(11) 0.0298(3) Uani 1.000000 .
C6 C 0.21850(16) 0.55847(13) 0.72779(13) 0.0402(3) Uani 1.000000 .
C7 C 0.39021(13) 0.05751(11) 0.80390(11) 0.0302(3) Uani 1.000000 .
C8 C 0.17340(13) 0.08709(13) 0.48084(11) 0.0330(3) Uani 1.000000 .
C9 C 0.27657(13) 0.20244(12) 0.92301(11) 0.0319(3) Uani 1.000000 .
C10 C 0.35951(13) 0.07129(12) 0.70349(11) 0.0327(3) Uani 1.000000 .
C11 C 0.16298(16) 0.40298(14) 0.53941(13) 0.0407(3) Uani 1.000000 .
C12 C 0.25672(14) -0.00076(13) 0.91101(12) 0.0361(3) Uani 1.000000 .
C15 C -0.00850(15) 0.43617(14) 0.63820(14) 0.0409(3) Uani 1.000000 .
C16 C 0.25627(15) 0.49805(13) 0.63039(13) 0.0399(3) Uani 1.000000 .
C20 C 0.18190(15) 0.02240(14) 0.98420(13) 0.0416(3) Uani 1.000000 .
C21 C 0.15676(14) 0.13417(13) 0.39856(12) 0.0357(3) Uani 1.000000 .
C22 C 0.20325(17) 0.57901(13) 0.98922(14) 0.0438(4) Uani 1.000000 .
C23 C 0.09001(16) 0.52016(14) 0.73412(14) 0.0415(3) Uani 1.000000 .
C24 C 0.28116(16) 0.48997(13) 0.98822(13) 0.0396(3) Uani 1.000000 .
C27 C 0.02813(16) 0.37796(13) 0.53972(13) 0.0406(3) Uani 1.000000 .
C28 C 0.31474(17) 0.65737(14) 0.81663(15) 0.0477(4) Uani 1.000000 .
C30 C 0.23225(16) 0.17093(14) 0.60034(12) 0.0392(3) Uani 1.000000 .
C31 C 0.43842(18) 0.69517(16) 0.81220(16) 0.0529(4) Uani 1.000000 .
C32 C 0.38949(17) 0.54030(16) 0.63116(15) 0.0494(4) Uani 1.000000 .
C34 C 0.09947(15) 0.05338(16) 0.28913(13) 0.0447(4) Uani 1.000000 .
C36 C 0.43972(15) 0.03723(14) 0.63500(12) 0.0396(3) Uani 1.000000 .
C37 C 0.25588(18) 0.37903(13) 0.88380(13) 0.0444(4) Uani 1.000000 .
C41 C 0.47655(18) 0.63469(18) 0.71781(17) 0.0562(4) Uani 1.000000 .
C1 C 0.50229(15) 0.00821(13) 0.83146(12) 0.0380(3) Uani 1.000000 .
C2 C 0.58167(15) -0.02650(15) 0.76327(13) 0.0439(4) Uani 1.000000 .
C3 C 0.20048(15) 0.22586(13) 0.99593(12) 0.0378(3) Uani 1.000000 .
C4 C 0.55073(15) -0.01129(15) 0.66521(13) 0.0428(3) Uani 1.000000 .
C5aa C -0.07517(17) 0.29430(15) 0.44419(15) 0.0483(4) Uani 1.000000 .
C0aa C 0.15411(15) 0.13609(15) 1.02637(12) 0.0402(3) Uani 1.000000 .
C2aa C 0.06345(16) -0.06897(17) 0.26057(14) 0.0509(4) Uani 1.000000 .
C6aa C 0.2304(2) 0.67912(15) 1.08828(17) 0.0588(5) Uani 1.000000 .
C1aa C 0.13391(15) -0.03578(14) 0.45118(13) 0.0415(3) Uani 1.000000 .
C4aa C -0.20423(18) 0.26836(16) 0.44413(17) 0.0550(4) Uani 1.000000 .
C13 C 0.08130(16) -0.11378(15) 0.34145(15) 0.0494(4) Uani 1.000000 .
C14 C -0.24000(18) 0.32506(18) 0.54063(18) 0.0580(5) Uani 1.000000 .
C3aa C -0.14649(17) 0.40510(16) 0.63329(16) 0.0511(4) Uani 1.000000 .
C7aa C 0.4035(2) 0.60407(17) 1.17990(17) 0.0627(5) Uani 1.000000 .
C17 C 0.38156(19) 0.50460(15) 1.08267(15) 0.0515(4) Uani 1.000000 .
C18 C 0.3277(2) 0.69062(17) 1.18247(18) 0.0673(6) Uani 1.000000 .
H34 H 0.08520(15) 0.08302(16) 0.23387(13) 0.0537(4) Uiso 1.000000 R
H2aa H 0.02723(16) -0.12094(17) 0.18692(14) 0.0611(5) Uiso 1.000000 R
H13 H 0.05813(16) -0.19635(15) 0.32261(15) 0.0593(5) Uiso 1.000000 R
H1aa H 0.14281(15) -0.06635(14) 0.50565(13) 0.0498(4) Uiso 1.000000 R
H32 H 0.41712(17) 0.50163(16) 0.57010(15) 0.0593(5) Uiso 1.000000 R
H41 H 0.56192(18) 0.65974(18) 0.71505(17) 0.0675(5) Uiso 1.000000 R
H31 H 0.49791(18) 0.76059(16) 0.87099(16) 0.0635(5) Uiso 1.000000 R
H28 H 0.29146(17) 0.69716(14) 0.87976(15) 0.0572(5) Uiso 1.000000 R
H5aa H -0.05315(17) 0.25644(15) 0.38002(15) 0.0580(5) Uiso 1.000000 R
H4aa H -0.26905(18) 0.21335(16) 0.38069(17) 0.0660(5) Uiso 1.000000 R
H14 H -0.32856(18) 0.30720(18) 0.54040(18) 0.0696(6) Uiso 1.000000 R
H3aa H -0.17238(17) 0.44116(16) 0.69583(16) 0.0613(5) Uiso 1.000000 R
H36 H 0.41880(15) 0.04703(14) 0.56858(12) 0.0475(4) Uiso 1.000000 R
H4 H 0.60440(15) -0.03361(15) 0.61925(13) 0.0513(4) Uiso 1.000000 R
H2 H 0.65552(15) -0.05992(15) 0.78338(13) 0.0527(4) Uiso 1.000000 R
H1 H 0.52435(15) -0.00164(13) 0.89785(12) 0.0456(4) Uiso 1.000000 R
H6aa H 0.1813(2) 0.73980(15) 1.09060(17) 0.0706(6) Uiso 1.000000 R
H18 H 0.3417(2) 0.75712(17) 1.24768(18) 0.0808(7) Uiso 1.000000 R
H7aa H 0.4697(2) 0.61187(17) 1.24324(17) 0.0752(6) Uiso 1.000000 R
H17 H 0.43495(19) 0.44695(15) 1.08085(15) 0.0618(5) Uiso 1.000000 R
H12 H 0.27475(14) -0.07765(13) 0.88234(12) 0.0434(4) Uiso 1.000000 R
H20 H 0.15079(15) -0.03801(14) 1.00466(13) 0.0499(4) Uiso 1.000000 R
H0aa H 0.10394(15) 0.15244(15) 1.07551(12) 0.0482(4) Uiso 1.000000 R
H3 H 0.18081(15) 0.30214(13) 1.02423(12) 0.0454(4) Uiso 1.000000 R
H30a H 0.17623(16) 0.23035(14) 0.61737(12) 0.0470(4) Uiso 1.000000 R
H30b H 0.32108(16) 0.21372(14) 0.61114(12) 0.0470(4) Uiso 1.000000 R
H37a H 0.27646(18) 0.40404(13) 0.82841(13) 0.0533(4) Uiso 1.000000 R
H37b H 0.16072(18) 0.34240(13) 0.85699(13) 0.0533(4) Uiso 1.000000 R
H1a H 0.359(2) 0.3186(18) 0.4491(17) 0.066(6) Uiso 1.000000 .
H2a H 0.037(2) 0.697(2) 0.9011(18) 0.076(7) Uiso 1.000000 .
H1b H 0.159(2) 0.307(2) 0.3237(18) 0.075(6) Uiso 1.000000 .
H2b H -0.051(2) 0.501(2) 0.8658(19) 0.084(7) Uiso 1.000000 .


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 C11 1.8821(16) . ?
Si1 C21 1.8718(16) . ?
Si2 C22 1.8675(19) . ?
Si2 C23 1.8857(16) . ?
O3 C10 1.3709(16) . ?
O3 C30 1.4262(16) . ?
O4 C9 1.3694(16) . ?
O4 C37 1.4290(17) . ?
C5 C7 1.4881(18) . ?
C5 C9 1.3986(18) . ?
C5 C12 1.3932(19) . ?
C6 C16 1.443(2) . ?
C6 C23 1.414(2) . ?
C6 C28 1.432(2) . ?
C7 C10 1.3998(18) . ?
C7 C1 1.3918(18) . ?
C8 C21 1.4107(18) . ?
C8 C30 1.508(2) . ?
C8 C1aa 1.386(2) . ?
C9 C3 1.3932(19) . ?
C10 C36 1.3889(19) . ?
C11 C16 1.410(2) . ?
C11 C27 1.416(2) . ?
C12 C20 1.386(2) . ?
C15 C23 1.412(2) . ?
C15 C27 1.443(2) . ?
C15 C3aa 1.435(2) . ?
C16 C32 1.435(2) . ?
C20 C0aa 1.380(2) . ?
C21 C34 1.396(2) . ?
C22 C24 1.408(2) . ?
C22 C6aa 1.398(2) . ?
C24 C37 1.513(2) . ?
C24 C17 1.385(2) . ?
C27 C5aa 1.430(2) . ?
C28 C31 1.354(2) . ?
C31 C41 1.412(3) . ?
C32 C41 1.356(3) . ?
C34 C2aa 1.378(3) . ?
C36 C4 1.385(2) . ?
C1 C2 1.380(2) . ?
C2 C4 1.378(2) . ?
C3 C0aa 1.383(2) . ?
C5aa C4aa 1.356(2) . ?
C2aa C13 1.374(3) . ?
C6aa C18 1.377(3) . ?
C1aa C13 1.386(2) . ?
C4aa C14 1.413(3) . ?
C14 C3aa 1.352(3) . ?
C7aa C17 1.387(3) . ?
C7aa C18 1.367(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Si1 C11 112.44(6) . . ?
C23 Si2 C22 115.18(7) . . ?
C30 O3 C10 118.28(11) . . ?
C37 O4 C9 117.75(11) . . ?
C9 C5 C7 123.28(12) . . ?
C12 C5 C7 118.82(12) . . ?
C12 C5 C9 117.86(12) . . ?
C23 C6 C16 120.40(15) . . ?
C28 C6 C16 117.98(14) . . ?
C28 C6 C23 121.62(15) . . ?
C10 C7 C5 123.20(11) . . ?
C1 C7 C5 119.02(12) . . ?
C1 C7 C10 117.72(12) . . ?
C30 C8 C21 119.79(13) . . ?
C1aa C8 C21 119.68(14) . . ?
C1aa C8 C30 120.52(13) . . ?
C5 C9 O4 116.88(12) . . ?
C3 C9 O4 122.63(12) . . ?
C3 C9 C5 120.40(12) . . ?
C7 C10 O3 116.03(11) . . ?
C36 C10 O3 123.43(12) . . ?
C36 C10 C7 120.44(12) . . ?
C16 C11 Si1 122.49(11) . . ?
C27 C11 Si1 117.98(12) . . ?
C27 C11 C16 119.14(14) . . ?
C20 C12 C5 121.94(13) . . ?
C27 C15 C23 119.88(14) . . ?
C3aa C15 C23 122.71(15) . . ?
C3aa C15 C27 117.41(16) . . ?
C11 C16 C6 119.90(14) . . ?
C32 C16 C6 117.14(15) . . ?
C32 C16 C11 122.95(15) . . ?
C0aa C20 C12 119.25(13) . . ?
C8 C21 Si1 124.84(11) . . ?
C34 C21 Si1 117.30(11) . . ?
C34 C21 C8 117.77(14) . . ?
C24 C22 Si2 126.73(12) . . ?
C6aa C22 Si2 115.78(13) . . ?
C6aa C22 C24 117.43(17) . . ?
C6 C23 Si2 118.54(13) . . ?
C15 C23 Si2 122.27(11) . . ?
C15 C23 C6 119.05(14) . . ?
C37 C24 C22 119.96(15) . . ?
C17 C24 C22 119.90(15) . . ?
C17 C24 C37 120.14(14) . . ?
C15 C27 C11 120.33(15) . . ?
C5aa C27 C11 121.69(15) . . ?
C5aa C27 C15 117.98(14) . . ?
C31 C28 C6 122.47(16) . . ?
C8 C30 O3 114.86(12) . . ?
C41 C31 C28 119.64(18) . . ?
C41 C32 C16 122.30(16) . . ?
C2aa C34 C21 121.96(14) . . ?
C4 C36 C10 120.27(13) . . ?
C24 C37 O4 114.84(13) . . ?
C32 C41 C31 120.44(16) . . ?
C2 C1 C7 122.00(13) . . ?
C4 C2 C1 119.52(13) . . ?
C0aa C3 C9 120.23(13) . . ?
C2 C4 C36 120.04(13) . . ?
C4aa C5aa C27 122.14(17) . . ?
C3 C0aa C20 120.32(13) . . ?
C13 C2aa C34 119.67(15) . . ?
C18 C6aa C22 122.04(18) . . ?
C13 C1aa C8 120.93(14) . . ?
C14 C4aa C5aa 119.88(18) . . ?
C1aa C13 C2aa 119.94(15) . . ?
C3aa C14 C4aa 120.51(17) . . ?
C14 C3aa C15 122.09(17) . . ?
C18 C7aa C17 119.9(2) . . ?
C7aa C17 C24 120.86(17) . . ?
C7aa C18 C6aa 119.84(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 1.533
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_mo_20221129d3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2264848'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Tokoro'
;National Defense Academy of Japan
Japan
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C48 H36 O2 Si2'
_chemical_formula_sum            'C48 H36 O2 Si2'
_chemical_formula_weight         700.990
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.2799(5)
_cell_length_b                   17.2391(8)
_cell_length_c                   18.9684(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.339(1)
_cell_angle_gamma                90
_cell_volume                     3603.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0761 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.9461.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       block
_exptl_crystal_F_000             1473.227
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69381
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.94
_diffrn_ambient_temperature      93.15
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -9
_reflns_number_gt                5630
_reflns_number_total             6607
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3230
_refine_diff_density_min         -0.3161
_refine_diff_density_rms         0.0589
_refine_ls_d_res_high            0.8293
_refine_ls_d_res_low             10.5090
_refine_ls_goodness_of_fit_ref   1.0344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.0344
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+1.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0855
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00a,H00b), C00W(H00d,H00f)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00H(H00H), C00K(H00K), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01c), C01B(H01d), C01C(H01e),
 C01D(H01f), C01E(H01g), C01F(H01h), C01G(H01i)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Si01 Si 0.42736(4) 0.04718(2) 0.25603(2) 0.02068(11) Uani 1.000000 .
Si02 Si 0.48438(4) 0.13419(2) 0.60380(2) 0.02001(11) Uani 1.000000 .
O003 O 0.52024(9) 0.29890(6) 0.48646(5) 0.0193(2) Uani 1.000000 .
O004 O 0.36823(9) 0.24561(6) 0.27782(5) 0.0200(2) Uani 1.000000 .
C005 C 0.29851(13) 0.39260(8) 0.40095(7) 0.0167(3) Uani 1.000000 .
C006 C 0.36350(13) 0.34386(8) 0.36173(7) 0.0162(3) Uani 1.000000 .
C007 C 0.16945(13) 0.38803(8) 0.38749(7) 0.0182(3) Uani 1.000000 .
C008 C 0.49791(13) 0.34807(8) 0.36978(7) 0.0164(3) Uani 1.000000 .
C009 C 0.29955(13) 0.29159(8) 0.31274(7) 0.0174(3) Uani 1.000000 .
C00A C 0.54923(13) 0.37634(8) 0.31214(7) 0.0180(3) Uani 1.000000 .
C00B C 0.57481(13) 0.32145(8) 0.43182(7) 0.0172(3) Uani 1.000000 .
C00C C 0.35741(13) 0.44719(8) 0.45251(7) 0.0199(3) Uani 1.000000 .
H00C H 0.44161(13) 0.45072(8) 0.46237(7) 0.0238(4) Uiso 1.000000 R
C00D C 0.67747(14) 0.37547(8) 0.31915(8) 0.0207(3) Uani 1.000000 .
C00E C 0.17187(13) 0.28617(9) 0.30006(7) 0.0200(3) Uani 1.000000 .
H00E H 0.13075(13) 0.25043(9) 0.26693(7) 0.0239(4) Uiso 1.000000 R
C00F C 0.45458(13) 0.23668(9) 0.63009(7) 0.0193(3) Uani 1.000000 .
C00G C 0.57442(13) 0.10288(8) 0.47332(7) 0.0195(3) Uani 1.000000 .
C00H C 0.47664(14) 0.40595(8) 0.24715(7) 0.0212(3) Uani 1.000000 .
H00H H 0.39281(14) 0.40804(8) 0.24185(7) 0.0254(4) Uiso 1.000000 R
C00I C 0.46993(13) 0.11912(9) 0.19104(7) 0.0205(3) Uani 1.000000 .
C00J C 0.51334(13) 0.30245(9) 0.61026(7) 0.0193(3) Uani 1.000000 .
C00K C 0.70157(13) 0.31757(9) 0.43760(7) 0.0204(3) Uani 1.000000 .
H00K H 0.75120(13) 0.29687(9) 0.47882(7) 0.0245(4) Uiso 1.000000 R
C00L C 0.33860(13) 0.09292(8) 0.38396(7) 0.0191(3) Uani 1.000000 .
C00M C 0.10918(13) 0.33353(9) 0.33657(7) 0.0210(3) Uani 1.000000 .
H00M H 0.02504(13) 0.32994(9) 0.32781(7) 0.0252(4) Uiso 1.000000 R
C00N C 0.35555(14) 0.11454(8) 0.45907(7) 0.0196(3) Uani 1.000000 .
C00O C 0.37689(14) 0.24718(9) 0.67802(7) 0.0229(3) Uani 1.000000 .
H00O H 0.33570(14) 0.20461(9) 0.69107(7) 0.0275(4) Uiso 1.000000 R
C00P C 0.40768(13) 0.18935(9) 0.17158(7) 0.0202(3) Uani 1.000000 .
C00Q C 0.75097(14) 0.34419(9) 0.38269(8) 0.0224(3) Uani 1.000000 .
H00Q H 0.83458(14) 0.34178(9) 0.38701(8) 0.0269(4) Uiso 1.000000 R
C00R C 0.47281(13) 0.11593(8) 0.50432(7) 0.0193(3) Uani 1.000000 .
C00S C 0.59542(13) 0.29682(9) 0.55777(7) 0.0196(3) Uani 1.000000 .
H00a H 0.64124(13) 0.24881(9) 0.56509(7) 0.0235(4) Uiso 1.000000 R
H00b H 0.65213(13) 0.33985(9) 0.56453(7) 0.0235(4) Uiso 1.000000 R
C00T C 0.72755(15) 0.40442(9) 0.26191(8) 0.0258(3) Uani 1.000000 .
H00T H 0.81138(15) 0.40549(9) 0.26697(8) 0.0309(4) Uiso 1.000000 R
C00U C 0.44036(14) 0.08072(8) 0.35274(7) 0.0194(3) Uani 1.000000 .
C00V C 0.10546(14) 0.43940(9) 0.42450(8) 0.0226(3) Uani 1.000000 .
H00V H 0.02117(14) 0.43724(9) 0.41537(8) 0.0271(4) Uiso 1.000000 R
C00W C 0.31000(14) 0.21566(9) 0.20871(7) 0.0220(3) Uani 1.000000 .
H00d H 0.25771(14) 0.17249(9) 0.21441(7) 0.0264(4) Uiso 1.000000 R
H00f H 0.26091(14) 0.25561(9) 0.18048(7) 0.0264(4) Uiso 1.000000 R
C00X C 0.49485(14) 0.37487(9) 0.63874(8) 0.0241(3) Uani 1.000000 .
H00X H 0.53401(14) 0.41808(9) 0.62516(8) 0.0289(4) Uiso 1.000000 R
C00Y C 0.55779(14) 0.09005(8) 0.39658(7) 0.0195(3) Uani 1.000000 .
C00Z C 0.69673(14) 0.10315(9) 0.51501(8) 0.0243(3) Uani 1.000000 .
H00Z H 0.70947(14) 0.10736(9) 0.56494(8) 0.0291(4) Uiso 1.000000 R
C010 C 0.56299(14) 0.09939(9) 0.15584(8) 0.0239(3) Uani 1.000000 .
H010 H 0.60630(14) 0.05380(9) 0.16871(8) 0.0286(4) Uiso 1.000000 R
C011 C 0.29278(14) 0.49483(9) 0.48810(8) 0.0235(3) Uani 1.000000 .
H011 H 0.33358(14) 0.52948(9) 0.52245(8) 0.0282(4) Uiso 1.000000 R
C012 C 0.77778(15) 0.09135(9) 0.40840(8) 0.0283(4) Uani 1.000000 .
H012 H 0.84480(15) 0.09044(9) 0.38713(8) 0.0339(4) Uiso 1.000000 R
C013 C 0.25018(14) 0.13414(9) 0.48606(8) 0.0251(3) Uani 1.000000 .
H013 H 0.25989(14) 0.14988(9) 0.53385(8) 0.0301(4) Uiso 1.000000 R
C014 C 0.52808(15) 0.43147(9) 0.19221(8) 0.0260(3) Uani 1.000000 .
H014 H 0.47879(15) 0.44946(9) 0.14967(8) 0.0312(4) Uiso 1.000000 R
C015 C 0.21626(14) 0.08774(9) 0.34316(8) 0.0229(3) Uani 1.000000 .
H015 H 0.20280(14) 0.07108(9) 0.29548(8) 0.0274(4) Uiso 1.000000 R
C016 C 0.41915(15) 0.38366(9) 0.68692(8) 0.0274(4) Uani 1.000000 .
H016 H 0.40829(15) 0.43223(9) 0.70593(8) 0.0329(4) Uiso 1.000000 R
C017 C 0.66390(14) 0.08675(9) 0.36667(8) 0.0247(3) Uani 1.000000 .
H017 H 0.65465(14) 0.08127(9) 0.31702(8) 0.0296(4) Uiso 1.000000 R
C018 C 0.11970(14) 0.10622(9) 0.37158(8) 0.0260(3) Uani 1.000000 .
H018 H 0.04172(14) 0.10294(9) 0.34316(8) 0.0312(4) Uiso 1.000000 R
C019 C 0.35996(14) 0.31953(10) 0.70645(8) 0.0267(4) Uani 1.000000 .
H019 H 0.30879(14) 0.32486(10) 0.73864(8) 0.0321(4) Uiso 1.000000 R
C01A C 0.79413(14) 0.09751(10) 0.48419(8) 0.0282(4) Uani 1.000000 .
H01c H 0.87203(14) 0.09768(10) 0.51296(8) 0.0338(4) Uiso 1.000000 R
C01B C 0.16532(14) 0.49192(9) 0.47325(8) 0.0251(3) Uani 1.000000 .
H01d H 0.12194(14) 0.52563(9) 0.49654(8) 0.0302(4) Uiso 1.000000 R
C01C C 0.43809(15) 0.23568(9) 0.11810(8) 0.0261(3) Uani 1.000000 .
H01e H 0.39672(15) 0.28200(9) 0.10548(8) 0.0313(4) Uiso 1.000000 R
C01D C 0.65511(16) 0.43071(9) 0.19958(8) 0.0280(4) Uani 1.000000 .
H01f H 0.68939(16) 0.44809(9) 0.16201(8) 0.0336(4) Uiso 1.000000 R
C01E C 0.13662(14) 0.13049(10) 0.44420(8) 0.0273(4) Uani 1.000000 .
H01g H 0.07003(14) 0.14394(10) 0.46327(8) 0.0328(4) Uiso 1.000000 R
C01F C 0.59243(15) 0.14583(10) 0.10235(8) 0.0278(4) Uani 1.000000 .
H01h H 0.65423(15) 0.13125(10) 0.07955(8) 0.0334(4) Uiso 1.000000 R
C01G C 0.52921(15) 0.21385(10) 0.08327(8) 0.0303(4) Uani 1.000000 .
H01i H 0.54768(15) 0.24504(10) 0.04708(8) 0.0364(5) Uiso 1.000000 R
H01a H 0.5078(15) -0.0155(10) 0.2561(8) 0.028(4) Uiso 1.000000 .
H01b H 0.3116(14) 0.0224(9) 0.2287(8) 0.023(4) Uiso 1.000000 .
H02a H 0.4011(15) 0.0886(9) 0.6285(8) 0.026(4) Uiso 1.000000 .
H02b H 0.5975(14) 0.1152(9) 0.6426(8) 0.020(4) Uiso 1.000000 .


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 C00I 1.8818(15) . ?
Si01 C00U 1.8989(14) . ?
Si02 C00F 1.8854(15) . ?
Si02 C00R 1.8899(14) . ?
O003 C00B 1.3699(16) . ?
O003 C00S 1.4352(16) . ?
O004 C009 1.3736(17) . ?
O004 C00W 1.4311(16) . ?
C005 C006 1.425(2) . ?
C005 C007 1.426(2) . ?
C005 C00C 1.416(2) . ?
C006 C008 1.493(2) . ?
C006 C009 1.382(2) . ?
C007 C00M 1.413(2) . ?
C007 C00V 1.419(2) . ?
C008 C00A 1.4278(19) . ?
C008 C00B 1.3825(19) . ?
C009 C00E 1.412(2) . ?
C00A C00D 1.424(2) . ?
C00A C00H 1.421(2) . ?
C00B C00K 1.412(2) . ?
C00C C011 1.368(2) . ?
C00D C00Q 1.416(2) . ?
C00D C00T 1.417(2) . ?
C00E C00M 1.362(2) . ?
C00F C00J 1.405(2) . ?
C00F C00O 1.403(2) . ?
C00G C00R 1.413(2) . ?
C00G C00Y 1.4444(19) . ?
C00G C00Z 1.436(2) . ?
C00H C014 1.369(2) . ?
C00I C00P 1.409(2) . ?
C00I C010 1.401(2) . ?
C00J C00S 1.501(2) . ?
C00J C00X 1.394(2) . ?
C00K C00Q 1.362(2) . ?
C00L C00N 1.4453(19) . ?
C00L C00U 1.415(2) . ?
C00L C015 1.433(2) . ?
C00N C00R 1.415(2) . ?
C00N C013 1.431(2) . ?
C00O C019 1.388(2) . ?
C00P C00W 1.499(2) . ?
C00P C01C 1.390(2) . ?
C00T C01D 1.363(2) . ?
C00U C00Y 1.415(2) . ?
C00V C01B 1.365(2) . ?
C00X C016 1.386(2) . ?
C00Y C017 1.431(2) . ?
C00Z C01A 1.354(2) . ?
C010 C01F 1.387(2) . ?
C011 C01B 1.406(2) . ?
C012 C017 1.360(2) . ?
C012 C01A 1.414(2) . ?
C013 C01E 1.357(2) . ?
C014 C01D 1.410(2) . ?
C015 C018 1.353(2) . ?
C016 C019 1.382(2) . ?
C018 C01E 1.413(2) . ?
C01C C01G 1.387(2) . ?
C01F C01G 1.380(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
C00U Si01 C00I 117.02(6) . . ?
C00R Si02 C00F 116.24(6) . . ?
C00S O003 C00B 116.72(11) . . ?
C00W O004 C009 117.01(11) . . ?
C007 C005 C006 119.58(13) . . ?
C00C C005 C006 122.32(13) . . ?
C00C C005 C007 118.09(13) . . ?
C008 C006 C005 122.86(12) . . ?
C009 C006 C005 118.87(13) . . ?
C009 C006 C008 118.25(12) . . ?
C00M C007 C005 118.88(13) . . ?
C00V C007 C005 118.99(13) . . ?
C00V C007 C00M 122.11(13) . . ?
C00A C008 C006 120.49(12) . . ?
C00B C008 C006 120.64(12) . . ?
C00B C008 C00A 118.80(13) . . ?
C006 C009 O004 115.69(12) . . ?
C00E C009 O004 122.66(12) . . ?
C00E C009 C006 121.65(13) . . ?
C00D C00A C008 119.66(13) . . ?
C00H C00A C008 122.29(13) . . ?
C00H C00A C00D 118.05(13) . . ?
C008 C00B O003 115.89(12) . . ?
C00K C00B O003 122.61(12) . . ?
C00K C00B C008 121.50(13) . . ?
C011 C00C C005 121.26(14) . . ?
C00Q C00D C00A 118.81(13) . . ?
C00T C00D C00A 119.21(14) . . ?
C00T C00D C00Q 121.97(14) . . ?
C00M C00E C009 119.68(13) . . ?
C00J C00F Si02 124.37(11) . . ?
C00O C00F Si02 117.63(11) . . ?
C00O C00F C00J 117.73(13) . . ?
C00Y C00G C00R 120.09(13) . . ?
C00Z C00G C00R 122.64(13) . . ?
C00Z C00G C00Y 117.25(13) . . ?
C014 C00H C00A 121.09(15) . . ?
C00P C00I Si01 123.74(11) . . ?
C010 C00I Si01 118.31(11) . . ?
C010 C00I C00P 117.78(14) . . ?
C00S C00J C00F 121.25(13) . . ?
C00X C00J C00F 120.07(14) . . ?
C00X C00J C00S 118.67(13) . . ?
C00Q C00K C00B 119.84(13) . . ?
C00U C00L C00N 120.17(13) . . ?
C015 C00L C00N 117.23(13) . . ?
C015 C00L C00U 122.56(13) . . ?
C00E C00M C007 121.32(14) . . ?
C00R C00N C00L 120.80(13) . . ?
C013 C00N C00L 117.93(13) . . ?
C013 C00N C00R 121.27(13) . . ?
C019 C00O C00F 121.64(14) . . ?
C00W C00P C00I 120.81(13) . . ?
C01C C00P C00I 119.87(14) . . ?
C01C C00P C00W 119.32(14) . . ?
C00K C00Q C00D 121.25(14) . . ?
C00G C00R Si02 123.56(11) . . ?
C00N C00R Si02 117.69(11) . . ?
C00N C00R C00G 118.75(13) . . ?
C00J C00S O003 107.44(11) . . ?
C01D C00T C00D 121.21(15) . . ?
C00L C00U Si01 123.19(11) . . ?
C00Y C00U Si01 118.15(11) . . ?
C00Y C00U C00L 118.58(13) . . ?
C01B C00V C007 121.24(14) . . ?
C00P C00W O004 107.45(11) . . ?
C016 C00X C00J 121.18(15) . . ?
C00U C00Y C00G 120.89(13) . . ?
C017 C00Y C00G 117.78(13) . . ?
C017 C00Y C00U 121.33(13) . . ?
C01A C00Z C00G 122.33(14) . . ?
C01F C010 C00I 121.95(15) . . ?
C01B C011 C00C 120.64(14) . . ?
C01A C012 C017 119.87(15) . . ?
C01E C013 C00N 122.15(14) . . ?
C01D C014 C00H 120.57(14) . . ?
C018 C015 C00L 122.31(13) . . ?
C019 C016 C00X 119.36(14) . . ?
C012 C017 C00Y 122.22(14) . . ?
C01E C018 C015 120.39(14) . . ?
C016 C019 C00O 120.00(14) . . ?
C012 C01A C00Z 120.19(15) . . ?
C011 C01B C00V 119.74(14) . . ?
C01G C01C C00P 121.00(15) . . ?
C014 C01D C00T 119.82(14) . . ?
C018 C01E C013 119.88(14) . . ?
C01G C01F C010 119.42(15) . . ?
C01F C01G C01C 119.97(15) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_yt4_142_EtOH_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2264847'
loop_
_audit_author_name
_audit_author_address
'Yuichiro Tokoro'
;National Defense Academy of Japan
Japan
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C48 H36 O2 Si2'
_chemical_formula_sum            'C48 H36 O2 Si2'
_chemical_formula_weight         700.990
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25537 0.32541 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   11.5209(5)
_cell_length_b                   11.6461(5)
_cell_length_c                   28.3488(12)
_cell_angle_alpha                90.306(2)
_cell_angle_beta                 91.906(2)
_cell_angle_gamma                101.613(2)
_cell_volume                     3723.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      72.478
_cell_measurement_theta_min      3.119
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.7277.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.248
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1477.994
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.9833
_diffrn_reflns_Laue_measured_fraction_max 0.9829
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            157009
_diffrn_reflns_point_group_measured_fraction_full 0.9411
_diffrn_reflns_point_group_measured_fraction_max 0.9401
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         1.56
_diffrn_ambient_temperature      223.15
_diffrn_measured_fraction_theta_full 0.9833
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.897
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              34
_reflns_limit_l_min              -34
_reflns_number_gt                25265
_reflns_number_total             25617
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5476
_refine_diff_density_min         -0.3516
_refine_diff_density_rms         0.0512
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.252(19)
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             28.3310
_refine_ls_goodness_of_fit_ref   1.0498
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    264
_refine_ls_number_parameters     1921
_refine_ls_number_reflns         25617
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.0489
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0847P)²+3.1070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1751
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H,H) groups
2. Restrained distances
 Si30-H343 = Si30-H344 = Si26-H317 = Si26-H318 = Si21-H229 = Si21-H230 = Si17-
 H256 = Si17-H255 = Si12-H168 = Si12-H167 = Si89-H141 = Si89-H142 = Si38-H80 =
 Si38-H79 = Si1-H53 = Si1-H54
 1.49 with sigma of 0.02
 H53-H54
 2.4 with sigma of 0.04
 H142-H141
 2.4 with sigma of 0.04
 H318-H317
 2.4 with sigma of 0.04
 H343-H344
 2.4 with sigma of 0.04
 H80-H79
 2.4 with sigma of 0.04
 H230-H229
 2.4 with sigma of 0.04
 H256-H255
 2.4 with sigma of 0.04
 H167-H168
 2.4 with sigma of 0.04
 C213-H229
 2.75 with sigma of 0.04
 H229-C215
 2.75 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C15 \\sim C14: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C184(H249,H250), C207(H236,H235), C96(H148,H147), C295(H338,H337), C31(H73,
 H74), C8(H60,H59), C272(H324,H323), C119(H162,H161)
4.b Aromatic/amide H refined with riding coordinates:
 C188(H247), C270(H322), C227(H264), C44(H84), C110(H155), C217(H257),
 C268(H320), C22(H67), C136(H173), C105(H154), C122(H164), C315(H352), C27(H71),
  C269(H321), C48(H85), C187(H248), C267(H319), C276(H326), C278(H327),
 C35(H77), C99(H149), C43(H83), C11(H61), C116(H160), C17(H66), C292(H336),
 C113(H158), C34(H76), C180(H253), C121(H163), C28(H72), C112(H157), C4(H56),
 C275(H325), C23(H68), C226(H263), C14(H63), C15(H64), C36(H78), C12(H62),
 C132(H172), C42(H82), C123(H165), C198(H242), C287(H332), C100(H150),
 C115(H159), C190(H246), C104(H153), C111(H156), C281(H330), C33(H75),
 C286(H331), C91(H143), C3(H55), C193(H243), C102(H151), C200(H240), C305(H345),
  C291(H335), C182(H251), C307(H347), C306(H346), C225(H262), C179(H254),
 C103(H152), C289(H334), C297(H339), C131(H171), C203(H238), C308(H348),
 C204(H237), C212(H231), C199(H241), C218(H258), C6(H58), C181(H252), C5(H57),
 C124(H166), C94(H146), C41(H81), C16(H65), C279(H328), C300(H342), C129(H169),
 C92(H144), C288(H333), C312(H349), C211(H232), C314(H351), C224(H261),
 C220(H260), C137(H174), C298(H340), C313(H350), C299(H341), C219(H259),
 C280(H329), C201(H239), C25(H70), C209(H234), C130(H170), C24(H69), C191(H245),
  C93(H145), C50(H87), C139(H176), C49(H86), C192(H244), C51(H88), C138(H175),
 C210(H233)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Si21 Si 0.09894(10) 0.65943(9) 0.51129(4) 0.0541(3) Uani 1.000000 D .
H230 H 0.144(4) 0.722(3) 0.4688(11) 0.0650(3) Uiso 1.000000 DR .
H229 H -0.014(2) 0.575(3) 0.4976(13) 0.0650(3) Uiso 1.000000 DR .
Si26 Si 0.39185(10) 1.60193(9) 0.84317(4) 0.0555(3) Uani 1.000000 D .
H317 H 0.445(4) 1.708(3) 0.8718(13) 0.0666(3) Uiso 1.000000 DR .
H318 H 0.325(4) 1.645(4) 0.8040(11) 0.0666(3) Uiso 1.000000 DR .
Si89 Si 0.88514(10) 0.37272(9) 0.25861(4) 0.0539(3) Uani 1.000000 D .
H142 H 0.836(3) 0.304(3) 0.2169(11) 0.0647(3) Uiso 1.000000 DR .
H141 H 1.000(2) 0.451(3) 0.2469(15) 0.0647(3) Uiso 1.000000 DR .
Si17 Si 0.52063(11) 0.38466(9) 0.58788(4) 0.0603(3) Uani 1.000000 D .
H256 H 0.481(4) 0.278(3) 0.6165(14) 0.0724(4) Uiso 1.000000 DR .
H255 H 0.590(4) 0.360(4) 0.5476(12) 0.0724(4) Uiso 1.000000 DR .
Si1 Si 0.12061(10) -0.35731(9) 0.00897(4) 0.0558(3) Uani 1.000000 D .
H54 H 0.154(4) -0.294(3) -0.0348(10) 0.0669(3) Uiso 1.000000 DR .
H53 H 0.015(3) -0.451(3) -0.0019(15) 0.0669(3) Uiso 1.000000 DR .
Si38 Si 0.55592(11) -0.59852(10) 0.09859(5) 0.0629(3) Uani 1.000000 D .
H80 H 0.505(4) -0.717(2) 0.1160(16) 0.0754(4) Uiso 1.000000 DR .
H79 H 0.634(4) -0.619(4) 0.0593(13) 0.0754(4) Uiso 1.000000 DR .
Si30 Si 0.80506(10) 1.33966(10) 0.75864(4) 0.0611(3) Uani 1.000000 D .
Si12 Si 0.48420(11) 0.62911(10) 0.35650(5) 0.0676(3) Uani 1.000000 D .
H168 H 0.529(4) 0.734(3) 0.3875(14) 0.0811(4) Uiso 1.000000 DR .
H167 H 0.409(4) 0.667(4) 0.3184(13) 0.0811(4) Uiso 1.000000 DR .
O273 O 0.4835(2) 1.3349(2) 0.91476(10) 0.0495(6) Uani 1.000000 . .
O97 O 0.7014(3) 0.0644(2) 0.34999(11) 0.0603(8) Uani 1.000000 . .
O206 O 0.2964(3) 0.9390(2) 0.61956(12) 0.0665(8) Uani 1.000000 . .
O9 O 0.3101(3) -0.0524(2) 0.10872(11) 0.0622(7) Uani 1.000000 . .
O294 O 0.6354(3) 1.0560(2) 0.86611(12) 0.0664(8) Uani 1.000000 . .
O30 O 0.4815(3) -0.3151(2) 0.16772(10) 0.0597(7) Uani 1.000000 . .
O185 O 0.4372(3) 0.6518(2) 0.66216(10) 0.0578(7) Uani 1.000000 . .
O118 O 0.5638(3) 0.3259(2) 0.41761(12) 0.0637(8) Uani 1.000000 . .
C271 C 0.3213(4) 1.4368(3) 0.91691(15) 0.0510(9) Uani 1.000000 . .
C283 C 0.5896(3) 1.1947(3) 0.94275(13) 0.0454(8) Uani 1.000000 . .
C284 C 0.4967(3) 1.1009(3) 0.92121(14) 0.0470(8) Uani 1.000000 . .
C135 C 0.8070(4) 0.5335(3) 0.32016(14) 0.0536(9) Uani 1.000000 . .
C134 C 0.7706(4) 0.4440(3) 0.28647(14) 0.0507(9) Uani 1.000000 . .
C106 C 0.4474(3) 0.0589(3) 0.42616(14) 0.0490(9) Uani 1.000000 . .
C109 C 0.7537(3) 0.1285(3) 0.45881(14) 0.0504(9) Uani 1.000000 . .
C29 C 0.3889(4) -0.2862(3) 0.19031(14) 0.0554(10) Uani 1.000000 . .
C285 C 0.3810(3) 1.0702(3) 0.94000(15) 0.0537(9) Uani 1.000000 . .
C107 C 0.5628(3) 0.0921(3) 0.40832(13) 0.0439(8) Uani 1.000000 . .
C311 C 0.6329(4) 1.5657(3) 0.83364(14) 0.0500(9) Uani 1.000000 . .
C222 C 0.3991(4) 0.4607(3) 0.56676(14) 0.0545(10) Uani 1.000000 . .
C18 C 0.5870(3) -0.0453(3) 0.17926(14) 0.0518(9) Uani 1.000000 . .
C188 C 0.1547(4) 0.6135(4) 0.72301(16) 0.0605(10) Uani 1.000000 . .
H247 H 0.0910(4) 0.5543(4) 0.73027(16) 0.0726(12) Uiso 1.000000 R .
C195 C 0.3410(3) 0.7915(3) 0.69560(14) 0.0493(8) Uani 1.000000 . .
C20 C 0.3798(3) -0.1695(3) 0.19005(14) 0.0507(9) Uani 1.000000 . .
C98 C 0.5844(4) 0.0481(3) 0.36489(14) 0.0519(9) Uani 1.000000 . .
C316 C 0.7194(4) 1.5025(3) 0.81670(15) 0.0542(9) Uani 1.000000 . .
C310 C 0.5110(3) 1.5277(3) 0.82079(14) 0.0496(9) Uani 1.000000 . .
C270 C 0.2367(4) 1.3654(4) 0.94322(17) 0.0651(11) Uani 1.000000 . .
H322 H 0.2605(4) 1.3187(4) 0.96666(17) 0.0781(14) Uiso 1.000000 R .
C186 C 0.3412(4) 0.6749(3) 0.68594(14) 0.0507(9) Uani 1.000000 . .
C266 C 0.2848(3) 1.5030(3) 0.88081(14) 0.0508(9) Uani 1.000000 . .
C227 C 0.3787(4) 0.7261(3) 0.49452(15) 0.0580(10) Uani 1.000000 . .
H264 H 0.3221(4) 0.7636(3) 0.48092(15) 0.0696(12) Uiso 1.000000 R .
C101 C 0.3563(3) -0.0138(3) 0.39800(17) 0.0567(10) Uani 1.000000 . .
C133 C 0.6480(4) 0.4074(3) 0.27487(14) 0.0546(10) Uani 1.000000 . .
C228 C 0.3400(4) 0.6238(3) 0.52281(14) 0.0487(9) Uani 1.000000 . .
C277 C 0.7804(3) 1.2595(4) 0.98671(14) 0.0541(9) Uani 1.000000 . .
C205 C 0.4122(4) 0.9473(3) 0.63715(15) 0.0556(10) Uani 1.000000 . .
C21 C 0.2864(3) -0.1346(4) 0.21422(15) 0.0587(11) Uani 1.000000 . .
C39 C 0.4293(4) -0.5299(3) 0.07533(15) 0.0553(9) Uani 1.000000 . .
C189 C 0.1550(4) 0.7289(4) 0.73682(15) 0.0567(10) Uani 1.000000 . .
C274 C 0.5839(3) 1.3108(3) 0.93750(14) 0.0484(8) Uani 1.000000 . .
C108 C 0.6591(3) 0.1710(3) 0.43573(14) 0.0479(8) Uani 1.000000 . .
C293 C 0.5208(4) 1.0421(3) 0.88107(16) 0.0556(10) Uani 1.000000 . .
C215 C 0.2195(4) 0.5852(3) 0.53403(14) 0.0487(9) Uani 1.000000 D .
C216 C 0.1918(4) 0.4879(3) 0.56393(14) 0.0515(9) Uani 1.000000 . .
C290 C 0.2929(4) 0.9831(4) 0.9166(2) 0.0689(14) Uani 1.000000 . .
C44 C 0.3998(4) -0.2951(3) -0.01175(15) 0.0589(10) Uani 1.000000 . .
H84 H 0.3409(4) -0.2637(3) -0.02711(15) 0.0707(12) Uiso 1.000000 R .
C110 C 0.7593(4) 0.0076(3) 0.45855(16) 0.0569(10) Uani 1.000000 . .
H155 H 0.7010(4) -0.0452(3) 0.44175(16) 0.0683(12) Uiso 1.000000 R .
C221 C 0.2767(4) 0.4211(3) 0.57803(14) 0.0515(9) Uani 1.000000 . .
C217 C 0.0738(4) 0.4531(4) 0.58107(17) 0.0606(10) Uani 1.000000 . .
H257 H 0.0174(4) 0.4970(4) 0.57289(17) 0.0727(13) Uiso 1.000000 R .
C194 C 0.2479(4) 0.8194(4) 0.72247(14) 0.0527(9) Uani 1.000000 . .
C196 C 0.4350(4) 0.8863(3) 0.67674(14) 0.0509(9) Uani 1.000000 . .
C127 C 0.6015(4) 0.5594(4) 0.32921(15) 0.0583(10) Uani 1.000000 . .
C282 C 0.6899(3) 1.1682(3) 0.96849(15) 0.0522(9) Uani 1.000000 . .
C125 C 0.3784(4) 0.5239(4) 0.39231(15) 0.0605(11) Uani 1.000000 . .
C268 C 0.0819(4) 1.4306(5) 0.9005(2) 0.0748(13) Uani 1.000000 . .
H320 H 0.0016(4) 1.4294(5) 0.8949(2) 0.0897(16) Uiso 1.000000 R .
C183 C 0.6003(4) 0.5484(4) 0.66465(14) 0.0537(9) Uani 1.000000 . .
C46 C 0.2460(4) -0.4214(3) 0.03541(14) 0.0506(9) Uani 1.000000 . .
C47 C 0.2220(4) -0.5092(3) 0.06981(15) 0.0537(9) Uani 1.000000 . .
C32 C 0.6428(4) -0.4205(3) 0.17042(14) 0.0550(10) Uani 1.000000 . .
C19 C 0.4663(3) -0.0817(3) 0.16335(14) 0.0487(9) Uani 1.000000 . .
C45 C 0.3666(4) -0.3834(3) 0.02280(13) 0.0484(9) Uani 1.000000 . .
C197 C 0.5508(4) 0.9115(3) 0.69821(15) 0.0551(9) Uani 1.000000 . .
C22 C 0.2750(4) -0.0160(4) 0.21732(19) 0.0733(14) Uani 1.000000 . .
H67 H 0.3294(4) 0.0414(4) 0.20262(19) 0.0880(17) Uiso 1.000000 R .
C184 C 0.4717(4) 0.5442(3) 0.67594(13) 0.0510(9) Uani 1.000000 . .
H249 H 0.4614(4) 0.5326(3) 0.70952(13) 0.0612(11) Uiso 1.000000 R .
H250 H 0.4215(4) 0.4786(3) 0.65926(13) 0.0612(11) Uiso 1.000000 R .
C223 C 0.4298(4) 0.5628(3) 0.54017(13) 0.0499(9) Uani 1.000000 . .
C10 C 0.4308(4) -0.0345(3) 0.12217(16) 0.0561(10) Uani 1.000000 . .
C128 C 0.5632(4) 0.4626(3) 0.29800(14) 0.0532(9) Uani 1.000000 . .
C136 C 0.9297(4) 0.5668(4) 0.33611(18) 0.0655(11) Uani 1.000000 . .
H173 H 0.9845(4) 0.5263(4) 0.32435(18) 0.0786(13) Uiso 1.000000 R .
C7 C 0.1283(4) -0.1749(3) 0.08040(15) 0.0561(10) Uani 1.000000 . .
C105 C 0.4208(4) 0.0912(4) 0.47196(16) 0.0617(11) Uani 1.000000 . .
H154 H 0.4793(4) 0.1365(4) 0.49135(16) 0.0741(13) Uiso 1.000000 R .
C122 C 0.2083(5) 0.3716(5) 0.44130(19) 0.0776(14) Uani 1.000000 . .
H164 H 0.1517(5) 0.3191(5) 0.45723(19) 0.0931(17) Uiso 1.000000 R .
C315 C 0.8389(4) 1.5390(4) 0.83429(17) 0.0635(11) Uani 1.000000 . .
H352 H 0.8950(4) 1.4968(4) 0.82508(17) 0.0762(13) Uiso 1.000000 R .
C27 C 0.2124(4) -0.3371(5) 0.2344(2) 0.0770(14) Uani 1.000000 . .
H71 H 0.1554(4) -0.3940(5) 0.2480(2) 0.0924(17) Uiso 1.000000 R .
C117 C 0.6584(4) 0.2909(3) 0.43874(15) 0.0545(9) Uani 1.000000 . .
C269 C 0.1168(5) 1.3632(4) 0.9348(2) 0.0749(13) Uani 1.000000 . .
H321 H 0.0606(5) 1.3155(4) 0.9527(2) 0.0899(16) Uiso 1.000000 R .
C48 C 0.1021(4) -0.5451(4) 0.08700(17) 0.0655(11) Uani 1.000000 . .
H85 H 0.0433(4) -0.5064(4) 0.07631(17) 0.0786(14) Uiso 1.000000 R .
C2 C 0.0613(4) -0.2583(3) 0.04980(15) 0.0543(9) Uani 1.000000 . .
C207 C 0.2468(4) 0.8416(4) 0.59123(16) 0.0616(11) Uani 1.000000 . .
H236 H 0.2688(4) 0.7718(4) 0.60426(16) 0.0740(13) Uiso 1.000000 R .
H235 H 0.2771(4) 0.8523(4) 0.55969(16) 0.0740(13) Uiso 1.000000 R .
C309 C 0.4771(3) 1.4296(3) 0.79068(13) 0.0475(8) Uani 1.000000 . .
C96 C 0.7503(4) 0.1731(3) 0.32863(16) 0.0596(11) Uani 1.000000 . .
H148 H 0.7276(4) 0.2370(3) 0.34582(16) 0.0715(13) Uiso 1.000000 R .
H147 H 0.7194(4) 0.1736(3) 0.29639(16) 0.0715(13) Uiso 1.000000 R .
C187 C 0.2470(4) 0.5862(3) 0.69890(16) 0.0580(10) Uani 1.000000 . .
H248 H 0.2470(4) 0.5085(3) 0.69114(16) 0.0696(12) Uiso 1.000000 R .
C267 C 0.1640(4) 1.5004(4) 0.87410(16) 0.0645(11) Uani 1.000000 . .
H319 H 0.1388(4) 1.5474(4) 0.85108(16) 0.0774(13) Uiso 1.000000 R .
C303 C 0.6859(4) 1.4085(3) 0.78398(15) 0.0530(9) Uani 1.000000 . .
C276 C 0.7715(4) 1.3758(4) 0.97763(17) 0.0631(11) Uani 1.000000 . .
H326 H 0.8323(4) 1.4364(4) 0.98834(17) 0.0757(13) Uiso 1.000000 R .
C202 C 0.6394(4) 0.9956(4) 0.67691(18) 0.0624(11) Uani 1.000000 . .
C278 C 0.8759(4) 1.2316(4) 1.01374(17) 0.0667(12) Uani 1.000000 . .
H327 H 0.9348(4) 1.2919(4) 1.02612(17) 0.0800(14) Uiso 1.000000 R .
C120 C 0.4127(4) 0.4400(3) 0.42322(15) 0.0573(10) Uani 1.000000 . .
C296 C 0.8106(4) 1.1705(4) 0.83444(16) 0.0595(10) Uani 1.000000 . .
C35 C 0.8776(5) -0.4249(5) 0.1542(2) 0.0836(16) Uani 1.000000 . .
H77 H 0.9563(5) -0.4274(5) 0.1490(2) 0.1003(19) Uiso 1.000000 R .
C99 C 0.4954(4) -0.0198(4) 0.33743(16) 0.0638(11) Uani 1.000000 . .
H149 H 0.5126(4) -0.0460(4) 0.30791(16) 0.0766(13) Uiso 1.000000 R .
C43 C 0.5144(4) -0.2553(4) -0.02290(16) 0.0647(11) Uani 1.000000 . .
H83 H 0.5329(4) -0.1971(4) -0.04533(16) 0.0776(14) Uiso 1.000000 R .
C178 C 0.6309(4) 0.4799(4) 0.62864(15) 0.0576(10) Uani 1.000000 . .
C295 C 0.6765(4) 1.1532(4) 0.83734(16) 0.0585(10) Uani 1.000000 . .
H338 H 0.6556(4) 1.2229(4) 0.85059(16) 0.0702(12) Uiso 1.000000 R .
H337 H 0.6397(4) 1.1397(4) 0.80599(16) 0.0702(12) Uiso 1.000000 R .
C11 C 0.5089(5) 0.0417(4) 0.09561(18) 0.0705(13) Uani 1.000000 . .
H61 H 0.4816(5) 0.0710(4) 0.06782(18) 0.0846(15) Uiso 1.000000 R .
C116 C 0.7552(4) 0.3691(4) 0.4616(2) 0.0696(12) Uani 1.000000 . .
H160 H 0.7571(4) 0.4493(4) 0.4614(2) 0.0835(15) Uiso 1.000000 R .
C31 C 0.5177(4) -0.4198(3) 0.18372(16) 0.0601(11) Uani 1.000000 . .
H73 H 0.5123(4) -0.4247(3) 0.21774(16) 0.0721(13) Uiso 1.000000 R .
H74 H 0.4648(4) -0.4879(3) 0.16981(16) 0.0721(13) Uiso 1.000000 R .
C95 C 0.8826(4) 0.1900(3) 0.32898(14) 0.0540(9) Uani 1.000000 . .
C17 C 0.6309(4) -0.0828(4) 0.22210(17) 0.0682(12) Uani 1.000000 . .
H66 H 0.5807(4) -0.1362(4) 0.24026(17) 0.0819(15) Uiso 1.000000 R .
C301 C 0.8726(4) 1.2482(4) 0.80182(16) 0.0592(10) Uani 1.000000 . .
C292 C 0.4329(5) 0.9600(4) 0.85813(18) 0.0694(12) Uani 1.000000 . .
H336 H 0.4503(5) 0.9233(4) 0.83078(18) 0.0832(15) Uiso 1.000000 R .
C113 C 0.9389(4) 0.1617(5) 0.50801(19) 0.0750(13) Uani 1.000000 . .
H158 H 0.9999(4) 0.2121(5) 0.52442(19) 0.0900(16) Uiso 1.000000 R .
C34 C 0.8496(5) -0.3498(5) 0.1877(2) 0.0793(15) Uani 1.000000 . .
H76 H 0.9095(5) -0.2995(5) 0.2048(2) 0.0952(18) Uiso 1.000000 R .
C180 C 0.8378(4) 0.5538(5) 0.65083(19) 0.0802(15) Uani 1.000000 . .
H253 H 0.9175(4) 0.5547(5) 0.64617(19) 0.0962(18) Uiso 1.000000 R .
C121 C 0.3240(5) 0.3655(4) 0.44677(18) 0.0706(13) Uani 1.000000 . .
H163 H 0.3450(5) 0.3097(4) 0.46692(18) 0.0847(16) Uiso 1.000000 R .
C28 C 0.3027(4) -0.3709(4) 0.21164(19) 0.0707(13) Uani 1.000000 . .
H72 H 0.3073(4) -0.4497(4) 0.21025(19) 0.0849(15) Uiso 1.000000 R .
C8 C 0.2639(4) -0.1563(4) 0.08226(17) 0.0625(11) Uani 1.000000 . .
H60 H 0.2935(4) -0.1492(4) 0.05055(17) 0.0749(13) Uiso 1.000000 R .
H59 H 0.2887(4) -0.2228(4) 0.09707(17) 0.0749(13) Uiso 1.000000 R .
C114 C 0.8467(4) 0.2079(4) 0.48312(17) 0.0606(10) Uani 1.000000 . .
C112 C 0.9357(4) 0.0456(5) 0.50729(19) 0.0740(13) Uani 1.000000 . .
H157 H 0.9941(4) 0.0164(5) 0.52400(19) 0.0888(16) Uiso 1.000000 R .
C4 C -0.1177(4) -0.2039(4) 0.0769(2) 0.0718(13) Uani 1.000000 . .
H56 H -0.1998(4) -0.2132(4) 0.0751(2) 0.0862(15) Uiso 1.000000 R .
C275 C 0.6763(4) 1.4022(3) 0.95356(18) 0.0608(11) Uani 1.000000 . .
H325 H 0.6723(4) 1.4799(3) 0.94778(18) 0.0730(13) Uiso 1.000000 R .
C23 C 0.1853(5) 0.0154(5) 0.2416(2) 0.0924(19) Uani 1.000000 . .
H68 H 0.1786(5) 0.0936(5) 0.2427(2) 0.111(2) Uiso 1.000000 R .
C226 C 0.4933(4) 0.7688(4) 0.48722(18) 0.0693(12) Uani 1.000000 . .
H263 H 0.5149(4) 0.8371(4) 0.47004(18) 0.0832(15) Uiso 1.000000 R .
C90 C 0.9501(4) 0.2747(3) 0.30005(15) 0.0549(10) Uani 1.000000 . .
C14 C 0.7841(4) 0.0733(4) 0.1693(2) 0.0738(14) Uani 1.000000 . U
H63 H 0.8364(4) 0.1250(4) 0.1512(2) 0.0885(17) Uiso 1.000000 R .
C15 C 0.8227(4) 0.0360(5) 0.2112(2) 0.0862(16) Uani 1.000000 . U
H64 H 0.9005(4) 0.0632(5) 0.2221(2) 0.103(2) Uiso 1.000000 R .
C36 C 0.7894(4) -0.4951(5) 0.12888(19) 0.0743(13) Uani 1.000000 . .
H78 H 0.8093(4) -0.5452(5) 0.10622(19) 0.0891(16) Uiso 1.000000 R .
C12 C 0.6239(4) 0.0747(4) 0.1091(2) 0.0714(13) Uani 1.000000 . .
H62 H 0.6762(4) 0.1235(4) 0.0901(2) 0.0856(16) Uiso 1.000000 R .
C26 C 0.2029(4) -0.2194(5) 0.23787(16) 0.0685(13) Uani 1.000000 . .
C272 C 0.4480(4) 1.4398(3) 0.93068(15) 0.0531(9) Uani 1.000000 . .
H324 H 0.4585(4) 1.4467(3) 0.96474(15) 0.0637(11) Uiso 1.000000 R .
H323 H 0.4977(4) 1.5077(3) 0.91693(15) 0.0637(11) Uiso 1.000000 R .
C13 C 0.6658(4) 0.0346(3) 0.15276(18) 0.0602(11) Uani 1.000000 . .
C132 C 0.6020(4) 0.3165(3) 0.24118(16) 0.0626(11) Uani 1.000000 . .
H172 H 0.6551(4) 0.2830(3) 0.22445(16) 0.0751(14) Uiso 1.000000 R .
C42 C 0.6040(4) -0.3011(4) -0.00098(18) 0.0721(13) Uani 1.000000 . .
H82 H 0.6825(4) -0.2722(4) -0.00817(18) 0.0865(16) Uiso 1.000000 R .
C123 C 0.1730(4) 0.4532(5) 0.41290(19) 0.0773(14) Uani 1.000000 . .
H165 H 0.0938(4) 0.4591(5) 0.41009(19) 0.0927(17) Uiso 1.000000 R .
C198 C 0.5792(4) 0.8609(4) 0.74104(18) 0.0672(12) Uani 1.000000 . .
H242 H 0.5218(4) 0.8060(4) 0.75547(18) 0.0806(14) Uiso 1.000000 R .
C287 C 0.2422(5) 1.0848(5) 1.0009(2) 0.0935(19) Uani 1.000000 . .
H332 H 0.2247(5) 1.1174(5) 1.0292(2) 0.112(2) Uiso 1.000000 R .
C100 C 0.3840(4) -0.0491(4) 0.3525(2) 0.0710(13) Uani 1.000000 . .
H150 H 0.3247(4) -0.0929(4) 0.3330(2) 0.0853(15) Uiso 1.000000 R .
C304 C 0.5642(4) 1.3729(3) 0.77004(14) 0.0539(10) Uani 1.000000 . .
C115 C 0.8449(4) 0.3280(4) 0.4838(2) 0.0765(14) Uani 1.000000 . .
H159 H 0.9057(4) 0.3801(4) 0.4996(2) 0.0918(16) Uiso 1.000000 R .
C190 C 0.0653(4) 0.7562(5) 0.76522(18) 0.0738(13) Uani 1.000000 . .
H246 H 0.0048(4) 0.6969(5) 0.77517(18) 0.0885(16) Uiso 1.000000 R .
C104 C 0.3068(5) 0.0548(4) 0.4879(2) 0.0775(15) Uani 1.000000 . .
H153 H 0.2890(5) 0.0783(4) 0.5178(2) 0.0930(18) Uiso 1.000000 R .
C140 C 0.7236(4) 0.5953(4) 0.34003(15) 0.0584(10) Uani 1.000000 . .
C213 C 0.0433(4) 0.7507(4) 0.55594(16) 0.0584(10) Uani 1.000000 D .
C111 C 0.8465(4) -0.0326(4) 0.48194(18) 0.0698(12) Uani 1.000000 . .
H156 H 0.8475(4) -0.1123(4) 0.48128(18) 0.0837(15) Uiso 1.000000 R .
C52 C 0.3120(4) -0.5685(4) 0.08759(15) 0.0584(10) Uani 1.000000 . .
C281 C 0.7001(4) 1.0513(4) 0.97725(18) 0.0673(12) Uani 1.000000 . .
H330 H 0.6430(4) 0.9895(4) 0.96490(18) 0.0808(14) Uiso 1.000000 R .
C33 C 0.7320(5) -0.3496(4) 0.19580(18) 0.0732(14) Uani 1.000000 . .
H75 H 0.7133(5) -0.3002(4) 0.21900(18) 0.0879(16) Uiso 1.000000 R .
C286 C 0.3536(4) 1.1191(4) 0.98203(18) 0.0660(12) Uani 1.000000 . .
H331 H 0.4105(4) 1.1756(4) 0.99772(18) 0.0792(14) Uiso 1.000000 R .
C91 C 1.0729(4) 0.2909(4) 0.30290(17) 0.0650(11) Uani 1.000000 . .
H143 H 1.1176(4) 0.3477(4) 0.28431(17) 0.0780(14) Uiso 1.000000 R .
C3 C -0.0616(4) -0.2701(4) 0.04917(17) 0.0627(11) Uani 1.000000 . .
H55 H -0.1074(4) -0.3257(4) 0.02893(17) 0.0753(13) Uiso 1.000000 R .
C193 C 0.2462(5) 0.9362(4) 0.73639(18) 0.0719(13) Uani 1.000000 . .
H243 H 0.3055(5) 0.9972(4) 0.72679(18) 0.0863(15) Uiso 1.000000 R .
C102 C 0.2433(4) -0.0482(4) 0.4166(2) 0.0778(16) Uani 1.000000 . .
H151 H 0.1832(4) -0.0948(4) 0.3984(2) 0.0933(19) Uiso 1.000000 R .
C200 C 0.7781(5) 0.9730(5) 0.7401(3) 0.0906(19) Uani 1.000000 . .
H240 H 0.8536(5) 0.9925(5) 0.7543(3) 0.109(2) Uiso 1.000000 R .
C305 C 0.5244(4) 1.2801(4) 0.73666(16) 0.0627(11) Uani 1.000000 . .
H345 H 0.5792(4) 1.2427(4) 0.72301(16) 0.0752(13) Uiso 1.000000 R .
C37 C 0.6695(4) -0.4956(4) 0.13532(15) 0.0601(10) Uani 1.000000 . .
C208 C 0.1129(4) 0.8267(4) 0.58897(16) 0.0600(11) Uani 1.000000 . .
C291 C 0.3244(5) 0.9328(4) 0.8746(2) 0.0805(16) Uani 1.000000 . .
H335 H 0.2670(5) 0.8788(4) 0.8579(2) 0.0966(19) Uiso 1.000000 R .
C182 C 0.6849(4) 0.6180(4) 0.69185(17) 0.0656(11) Uani 1.000000 . .
H251 H 0.6625(4) 0.6644(4) 0.71535(17) 0.0787(14) Uiso 1.000000 R .
C307 C 0.3216(4) 1.2953(4) 0.74665(17) 0.0678(12) Uani 1.000000 . .
H347 H 0.2415(4) 1.2670(4) 0.73962(17) 0.0814(14) Uiso 1.000000 R .
C306 C 0.4073(5) 1.2458(4) 0.72451(18) 0.0703(13) Uani 1.000000 . .
H346 H 0.3836(5) 1.1886(4) 0.70118(18) 0.0844(15) Uiso 1.000000 R .
C225 C 0.5811(4) 0.7121(4) 0.5050(2) 0.0712(13) Uani 1.000000 . .
H262 H 0.6603(4) 0.7428(4) 0.4994(2) 0.0854(15) Uiso 1.000000 R .
C179 C 0.7515(4) 0.4831(5) 0.62258(17) 0.0731(14) Uani 1.000000 . .
H254 H 0.7742(4) 0.4368(5) 0.59913(17) 0.0877(17) Uiso 1.000000 R .
C103 C 0.2200(4) -0.0152(4) 0.4605(2) 0.0828(17) Uani 1.000000 . .
H152 H 0.1446(4) -0.0401(4) 0.4721(2) 0.099(2) Uiso 1.000000 R .
C289 C 0.1821(4) 0.9513(5) 0.9359(3) 0.0887(19) Uani 1.000000 . .
H334 H 0.1241(4) 0.8953(5) 0.9205(3) 0.106(2) Uiso 1.000000 R .
C297 C 0.8718(5) 1.1076(4) 0.86331(18) 0.0724(13) Uani 1.000000 . .
H339 H 0.8310(5) 1.0560(4) 0.88486(18) 0.0869(15) Uiso 1.000000 R .
C40 C 0.4575(4) -0.4352(3) 0.04406(15) 0.0546(9) Uani 1.000000 . .
C131 C 0.4857(5) 0.2775(4) 0.23275(19) 0.0783(15) Uani 1.000000 . .
H171 H 0.4598(5) 0.2169(4) 0.21103(19) 0.0940(18) Uiso 1.000000 R .
C203 C 0.6133(5) 1.0492(4) 0.6350(2) 0.0781(15) Uani 1.000000 . .
H238 H 0.6724(5) 1.1009(4) 0.6200(2) 0.0937(18) Uiso 1.000000 R .
C308 C 0.3553(4) 1.3840(4) 0.77811(15) 0.0579(10) Uani 1.000000 . .
H348 H 0.2973(4) 1.4165(4) 0.79211(15) 0.0695(12) Uiso 1.000000 R .
C204 C 0.5002(5) 1.0251(4) 0.61615(18) 0.0748(14) Uani 1.000000 . .
H237 H 0.4825(5) 1.0621(4) 0.58862(18) 0.0898(17) Uiso 1.000000 R .
C212 C -0.0806(4) 0.7383(4) 0.5570(2) 0.0732(14) Uani 1.000000 . .
H231 H -0.1278(4) 0.6866(4) 0.5357(2) 0.0878(16) Uiso 1.000000 R .
C199 C 0.6902(5) 0.8918(5) 0.7615(2) 0.0805(15) Uani 1.000000 . .
H241 H 0.7074(5) 0.8585(5) 0.7900(2) 0.0966(18) Uiso 1.000000 R .
C218 C 0.0426(4) 0.3579(4) 0.60887(19) 0.0740(14) Uani 1.000000 . .
H258 H -0.0334(4) 0.3390(4) 0.62045(19) 0.0888(16) Uiso 1.000000 R .
C6 C 0.0754(4) -0.1055(4) 0.10890(16) 0.0632(11) Uani 1.000000 . .
H58 H 0.1210(4) -0.0484(4) 0.12860(16) 0.0758(13) Uiso 1.000000 R .
C181 C 0.8064(5) 0.6217(5) 0.6853(2) 0.0826(15) Uani 1.000000 . .
H252 H 0.8640(5) 0.6699(5) 0.7042(2) 0.0992(18) Uiso 1.000000 R .
C5 C -0.0510(4) -0.1234(4) 0.10740(19) 0.0731(13) Uani 1.000000 . .
H57 H -0.0885(4) -0.0798(4) 0.12738(19) 0.0877(16) Uiso 1.000000 R .
C124 C 0.2598(4) 0.5274(5) 0.38820(18) 0.0740(13) Uani 1.000000 . .
H166 H 0.2365(4) 0.5819(5) 0.36799(18) 0.0887(16) Uiso 1.000000 R .
C94 C 0.9405(5) 0.1250(4) 0.35899(17) 0.0697(13) Uani 1.000000 . .
H146 H 0.8972(5) 0.0693(4) 0.37840(17) 0.0836(15) Uiso 1.000000 R .
C41 C 0.5776(4) -0.3880(4) 0.03090(16) 0.0625(11) Uani 1.000000 . .
H81 H 0.6390(4) -0.4182(4) 0.04481(16) 0.0750(13) Uiso 1.000000 R .
C16 C 0.7456(5) -0.0427(5) 0.2377(2) 0.0843(16) Uani 1.000000 . .
H65 H 0.7720(5) -0.0684(5) 0.2664(2) 0.1012(19) Uiso 1.000000 R .
C279 C 0.8835(4) 1.1176(5) 1.02210(19) 0.0779(15) Uani 1.000000 . .
H328 H 0.9475(4) 1.1003(5) 1.03957(19) 0.0935(18) Uiso 1.000000 R .
C300 C 0.9957(4) 1.2593(4) 0.79982(19) 0.0717(13) Uani 1.000000 . .
H342 H 1.0370(4) 1.3103(4) 0.77820(19) 0.0861(15) Uiso 1.000000 R .
C129 C 0.4384(4) 0.4174(4) 0.28743(17) 0.0659(12) Uani 1.000000 . .
H169 H 0.3822(4) 0.4509(4) 0.30222(17) 0.0790(14) Uiso 1.000000 R .
C92 C 1.1307(4) 0.2253(4) 0.33247(19) 0.0730(13) Uani 1.000000 . .
H144 H 1.2130(4) 0.2367(4) 0.33360(19) 0.0876(15) Uiso 1.000000 R .
C288 C 0.1569(5) 1.0001(5) 0.9768(3) 0.098(2) Uani 1.000000 . .
H333 H 0.0819(5) 0.9773(5) 0.9890(3) 0.118(3) Uiso 1.000000 R .
C312 C 0.6763(4) 1.6634(4) 0.86414(18) 0.0661(12) Uani 1.000000 . .
H349 H 0.6230(4) 1.7071(4) 0.87478(18) 0.0794(14) Uiso 1.000000 R .
C211 C -0.1348(5) 0.7996(5) 0.5882(2) 0.0900(17) Uani 1.000000 . .
H232 H -0.2168(5) 0.7909(5) 0.5877(2) 0.108(2) Uiso 1.000000 R .
C314 C 0.8737(5) 1.6314(5) 0.8635(2) 0.0787(14) Uani 1.000000 . .
H351 H 0.9526(5) 1.6524(5) 0.8738(2) 0.0944(17) Uiso 1.000000 R .
C224 C 0.5518(4) 0.6120(4) 0.53073(15) 0.0589(10) Uani 1.000000 . .
H261 H 0.6113(4) 0.5752(4) 0.54224(15) 0.0707(12) Uiso 1.000000 R .
C220 C 0.2384(4) 0.3178(4) 0.60554(17) 0.0679(12) Uani 1.000000 . .
H260 H 0.2920(4) 0.2705(4) 0.61352(17) 0.0815(15) Uiso 1.000000 R .
C137 C 0.9671(5) 0.6548(5) 0.3675(2) 0.0795(14) Uani 1.000000 . .
H174 H 1.0463(5) 0.6716(5) 0.3778(2) 0.0954(17) Uiso 1.000000 R .
C298 C 0.9956(5) 1.1202(5) 0.8608(2) 0.0852(16) Uani 1.000000 . .
H340 H 1.0364(5) 1.0771(5) 0.8804(2) 0.102(2) Uiso 1.000000 R .
C313 C 0.7919(4) 1.6958(4) 0.8784(2) 0.0730(13) Uani 1.000000 . .
H350 H 0.8165(4) 1.7609(4) 0.8981(2) 0.0876(16) Uiso 1.000000 R .
C299 C 1.0561(5) 1.1975(4) 0.8287(2) 0.0797(15) Uani 1.000000 . .
H341 H 1.1379(5) 1.2069(4) 0.8269(2) 0.0957(18) Uiso 1.000000 R .
C219 C 0.1259(5) 0.2884(4) 0.61996(19) 0.0747(14) Uani 1.000000 . .
H259 H 0.1032(5) 0.2209(4) 0.63755(19) 0.0896(16) Uiso 1.000000 R .
C119 C 0.5402(4) 0.4364(3) 0.43346(15) 0.0603(11) Uani 1.000000 . .
H162 H 0.5906(4) 0.5001(3) 0.41743(15) 0.0724(13) Uiso 1.000000 R .
H161 H 0.5579(4) 0.4462(3) 0.46711(15) 0.0724(13) Uiso 1.000000 R .
C280 C 0.7953(5) 1.0290(5) 1.0043(2) 0.0851(17) Uani 1.000000 . .
H329 H 0.7997(5) 0.9517(5) 1.0106(2) 0.102(2) Uiso 1.000000 R .
C201 C 0.7551(4) 1.0234(4) 0.6992(2) 0.0783(15) Uani 1.000000 . .
H239 H 0.8149(4) 1.0767(4) 0.6853(2) 0.0940(18) Uiso 1.000000 R .
C25 C 0.1118(4) -0.1813(5) 0.26272(19) 0.0813(16) Uani 1.000000 . .
H70 H 0.0565(4) -0.2367(5) 0.27796(19) 0.0975(19) Uiso 1.000000 R .
C209 C 0.0599(5) 0.8879(5) 0.62097(18) 0.0822(16) Uani 1.000000 . .
H234 H 0.1057(5) 0.9384(5) 0.64304(18) 0.0986(19) Uiso 1.000000 R .
C130 C 0.4020(4) 0.3278(5) 0.25656(19) 0.0769(15) Uani 1.000000 . .
H170 H 0.3214(4) 0.2989(5) 0.25095(19) 0.0923(17) Uiso 1.000000 R .
C24 C 0.1030(4) -0.0696(6) 0.2649(2) 0.096(2) Uani 1.000000 . .
H69 H 0.0429(4) -0.0476(6) 0.2817(2) 0.115(3) Uiso 1.000000 R .
C191 C 0.0679(5) 0.8714(5) 0.7781(2) 0.0860(17) Uani 1.000000 . .
H245 H 0.0086(5) 0.8895(5) 0.7966(2) 0.103(2) Uiso 1.000000 R .
C93 C 1.0641(5) 0.1431(5) 0.36006(19) 0.0768(14) Uani 1.000000 . .
H145 H 1.1020(5) 0.0982(5) 0.38005(19) 0.0922(17) Uiso 1.000000 R .
C50 C 0.1626(5) -0.6949(5) 0.1335(2) 0.0909(18) Uani 1.000000 . .
H87 H 0.1419(5) -0.7585(5) 0.1533(2) 0.109(2) Uiso 1.000000 R .
C139 C 0.7725(5) 0.6932(5) 0.3717(2) 0.0873(17) Uani 1.000000 . .
H176 H 0.7217(5) 0.7383(5) 0.3834(2) 0.105(2) Uiso 1.000000 R .
C49 C 0.0750(5) -0.6322(5) 0.1177(2) 0.0845(16) Uani 1.000000 . .
H86 H -0.0014(5) -0.6519(5) 0.1288(2) 0.1014(19) Uiso 1.000000 R .
C192 C 0.1584(5) 0.9600(5) 0.7637(2) 0.0891(17) Uani 1.000000 . .
H244 H 0.1594(5) 1.0370(5) 0.7728(2) 0.107(2) Uiso 1.000000 R .
C51 C 0.2759(5) -0.6627(4) 0.1198(2) 0.0827(16) Uani 1.000000 . .
H88 H 0.3323(5) -0.7030(4) 0.1317(2) 0.0992(19) Uiso 1.000000 R .
C138 C 0.8890(5) 0.7211(5) 0.3847(2) 0.0909(18) Uani 1.000000 . .
H175 H 0.9169(5) 0.7842(5) 0.4051(2) 0.109(2) Uiso 1.000000 R .
C210 C -0.0663(5) 0.8724(6) 0.6196(2) 0.096(2) Uani 1.000000 . .
H233 H -0.1022(5) 0.9139(6) 0.6409(2) 0.115(3) Uiso 1.000000 R .
H344 H 0.754(4) 1.262(3) 0.7185(12) 0.0734(4) Uiso 1.000000 DR .
H343 H 0.927(2) 1.407(4) 0.7491(16) 0.0734(4) Uiso 1.000000 DR .


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
Si21 C215 1.877(4) . ?
Si21 C213 1.859(5) . ?
Si26 C310 1.888(4) . ?
Si26 C266 1.874(4) . ?
Si89 C134 1.886(4) . ?
Si89 C90 1.882(5) . ?
Si17 C222 1.885(4) . ?
Si17 C178 1.871(5) . ?
Si1 C46 1.890(4) . ?
Si1 C2 1.868(4) . ?
Si38 C39 1.900(4) . ?
Si38 C37 1.871(5) . ?
Si30 C303 1.883(4) . ?
Si30 C301 1.877(5) . ?
Si12 C127 1.895(4) . ?
Si12 C125 1.874(5) . ?
O273 C274 1.384(5) . ?
O273 C272 1.439(4) . ?
O97 C98 1.403(5) . ?
O97 C96 1.425(5) . ?
O206 C205 1.394(5) . ?
O206 C207 1.399(5) . ?
O9 C10 1.403(5) . ?
O9 C8 1.420(5) . ?
O294 C293 1.379(5) . ?
O294 C295 1.410(5) . ?
O30 C29 1.360(5) . ?
O30 C31 1.437(5) . ?
O185 C186 1.384(5) . ?
O185 C184 1.442(4) . ?
O118 C117 1.360(5) . ?
O118 C119 1.441(4) . ?
C271 C270 1.388(6) . ?
C271 C266 1.389(6) . ?
C271 C272 1.492(6) . ?
C283 C284 1.480(5) . ?
C283 C274 1.376(5) . ?
C283 C282 1.432(5) . ?
C284 C285 1.430(5) . ?
C284 C293 1.389(6) . ?
C135 C134 1.400(6) . ?
C135 C136 1.445(6) . ?
C135 C140 1.438(6) . ?
C134 C133 1.418(6) . ?
C106 C107 1.419(5) . ?
C106 C101 1.426(6) . ?
C106 C105 1.410(6) . ?
C109 C108 1.426(5) . ?
C109 C110 1.422(5) . ?
C109 C114 1.422(6) . ?
C29 C20 1.384(6) . ?
C29 C28 1.406(6) . ?
C285 C290 1.426(6) . ?
C285 C286 1.391(7) . ?
C107 C98 1.380(6) . ?
C107 C108 1.484(5) . ?
C311 C316 1.446(6) . ?
C311 C310 1.420(6) . ?
C311 C312 1.423(6) . ?
C222 C221 1.439(6) . ?
C222 C223 1.402(5) . ?
C18 C19 1.427(6) . ?
C18 C17 1.406(7) . ?
C18 C13 1.402(6) . ?
C188 C189 1.397(6) . ?
C188 C187 1.372(6) . ?
C195 C186 1.384(5) . ?
C195 C194 1.424(5) . ?
C195 C196 1.497(5) . ?
C20 C21 1.419(6) . ?
C20 C19 1.503(5) . ?
C98 C99 1.377(6) . ?
C316 C315 1.429(6) . ?
C316 C303 1.415(6) . ?
C310 C309 1.404(6) . ?
C270 C269 1.389(7) . ?
C186 C187 1.400(6) . ?
C266 C267 1.393(6) . ?
C227 C228 1.443(5) . ?
C227 C226 1.337(6) . ?
C101 C100 1.416(7) . ?
C101 C102 1.404(6) . ?
C133 C128 1.445(6) . ?
C133 C132 1.430(6) . ?
C228 C215 1.417(6) . ?
C228 C223 1.444(6) . ?
C277 C282 1.414(6) . ?
C277 C276 1.403(6) . ?
C277 C278 1.412(6) . ?
C205 C196 1.377(6) . ?
C205 C204 1.370(6) . ?
C21 C22 1.415(7) . ?
C21 C26 1.421(6) . ?
C39 C52 1.393(6) . ?
C39 C40 1.412(6) . ?
C189 C194 1.415(6) . ?
C189 C190 1.415(6) . ?
C274 C275 1.407(5) . ?
C108 C117 1.400(5) . ?
C293 C292 1.387(6) . ?
C215 C216 1.410(5) . ?
C216 C221 1.417(6) . ?
C216 C217 1.439(6) . ?
C290 C291 1.415(8) . ?
C290 C289 1.386(7) . ?
C44 C45 1.429(6) . ?
C44 C43 1.356(6) . ?
C110 C111 1.349(6) . ?
C221 C220 1.438(5) . ?
C217 C218 1.359(6) . ?
C194 C193 1.419(6) . ?
C196 C197 1.423(6) . ?
C127 C128 1.418(6) . ?
C127 C140 1.408(6) . ?
C282 C281 1.412(6) . ?
C125 C120 1.421(6) . ?
C125 C124 1.376(6) . ?
C268 C269 1.355(8) . ?
C268 C267 1.364(7) . ?
C183 C184 1.518(5) . ?
C183 C178 1.389(6) . ?
C183 C182 1.352(6) . ?
C46 C47 1.410(6) . ?
C46 C45 1.429(6) . ?
C47 C48 1.460(6) . ?
C47 C52 1.437(6) . ?
C32 C31 1.503(6) . ?
C32 C33 1.363(6) . ?
C32 C37 1.403(6) . ?
C19 C10 1.378(6) . ?
C45 C40 1.429(6) . ?
C197 C202 1.418(6) . ?
C197 C198 1.410(7) . ?
C22 C23 1.369(7) . ?
C223 C224 1.441(6) . ?
C10 C11 1.376(6) . ?
C128 C129 1.448(6) . ?
C136 C137 1.346(7) . ?
C7 C2 1.392(6) . ?
C7 C8 1.533(6) . ?
C7 C6 1.379(6) . ?
C105 C104 1.388(6) . ?
C122 C121 1.353(7) . ?
C122 C123 1.363(8) . ?
C315 C314 1.342(7) . ?
C27 C28 1.363(7) . ?
C27 C26 1.400(7) . ?
C117 C116 1.424(6) . ?
C48 C49 1.336(7) . ?
C2 C3 1.394(6) . ?
C207 C208 1.516(6) . ?
C309 C304 1.445(5) . ?
C309 C308 1.429(6) . ?
C96 C95 1.497(6) . ?
C303 C304 1.422(6) . ?
C276 C275 1.361(6) . ?
C202 C203 1.397(7) . ?
C202 C201 1.432(7) . ?
C278 C279 1.370(7) . ?
C120 C121 1.392(6) . ?
C120 C119 1.497(6) . ?
C296 C295 1.523(6) . ?
C296 C301 1.406(6) . ?
C296 C297 1.370(6) . ?
C35 C34 1.377(8) . ?
C35 C36 1.351(7) . ?
C99 C100 1.345(7) . ?
C43 C42 1.385(7) . ?
C178 C179 1.399(6) . ?
C11 C12 1.346(7) . ?
C116 C115 1.361(7) . ?
C95 C90 1.412(6) . ?
C95 C94 1.384(6) . ?
C17 C16 1.368(7) . ?
C301 C300 1.401(6) . ?
C292 C291 1.327(8) . ?
C113 C114 1.449(7) . ?
C113 C112 1.345(7) . ?
C34 C33 1.382(7) . ?
C180 C179 1.385(8) . ?
C180 C181 1.357(8) . ?
C114 C115 1.402(6) . ?
C112 C111 1.403(7) . ?
C4 C3 1.363(7) . ?
C4 C5 1.370(7) . ?
C23 C24 1.410(8) . ?
C226 C225 1.397(7) . ?
C90 C91 1.389(6) . ?
C14 C15 1.360(9) . ?
C14 C13 1.410(6) . ?
C15 C16 1.384(8) . ?
C36 C37 1.398(7) . ?
C12 C13 1.427(7) . ?
C26 C25 1.425(7) . ?
C132 C131 1.338(7) . ?
C42 C41 1.355(7) . ?
C123 C124 1.394(7) . ?
C198 C199 1.366(7) . ?
C287 C286 1.391(7) . ?
C287 C288 1.402(9) . ?
C304 C305 1.426(6) . ?
C190 C191 1.383(8) . ?
C104 C103 1.374(8) . ?
C140 C139 1.455(7) . ?
C213 C208 1.399(6) . ?
C213 C212 1.407(6) . ?
C52 C51 1.436(6) . ?
C281 C280 1.386(7) . ?
C91 C92 1.380(7) . ?
C193 C192 1.365(7) . ?
C102 C103 1.350(9) . ?
C200 C199 1.397(8) . ?
C200 C201 1.344(9) . ?
C305 C306 1.360(7) . ?
C208 C209 1.382(7) . ?
C182 C181 1.411(7) . ?
C307 C306 1.403(7) . ?
C307 C308 1.348(6) . ?
C225 C224 1.368(6) . ?
C289 C288 1.354(10) . ?
C297 C298 1.409(7) . ?
C40 C41 1.444(6) . ?
C131 C130 1.412(8) . ?
C203 C204 1.366(8) . ?
C212 C211 1.376(8) . ?
C218 C219 1.404(7) . ?
C6 C5 1.429(7) . ?
C94 C93 1.396(7) . ?
C279 C280 1.375(8) . ?
C300 C299 1.358(7) . ?
C129 C130 1.350(7) . ?
C92 C93 1.368(7) . ?
C312 C313 1.356(7) . ?
C211 C210 1.343(9) . ?
C314 C313 1.391(7) . ?
C220 C219 1.350(7) . ?
C137 C138 1.397(8) . ?
C298 C299 1.385(8) . ?
C25 C24 1.325(9) . ?
C209 C210 1.429(8) . ?
C191 C192 1.385(8) . ?
C50 C49 1.422(8) . ?
C50 C51 1.355(8) . ?
C139 C138 1.355(8) . ?

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
C213 Si21 C215 114.45(18) . . ?
C266 Si26 C310 112.31(16) . . ?
C90 Si89 C134 113.30(17) . . ?
C178 Si17 C222 112.05(18) . . ?
C2 Si1 C46 114.35(18) . . ?
C37 Si38 C39 113.49(19) . . ?
C301 Si30 C303 113.79(18) . . ?
C125 Si12 C127 112.90(18) . . ?
C272 O273 C274 115.1(3) . . ?
C96 O97 C98 117.7(3) . . ?
C207 O206 C205 117.7(3) . . ?
C8 O9 C10 115.9(3) . . ?
C295 O294 C293 117.0(3) . . ?
C31 O30 C29 115.6(3) . . ?
C184 O185 C186 113.8(3) . . ?
C119 O118 C117 116.3(3) . . ?
C266 C271 C270 119.3(4) . . ?
C272 C271 C270 116.7(4) . . ?
C272 C271 C266 123.9(4) . . ?
C274 C283 C284 120.8(3) . . ?
C282 C283 C284 121.4(3) . . ?
C282 C283 C274 117.8(3) . . ?
C285 C284 C283 121.9(4) . . ?
C293 C284 C283 119.6(3) . . ?
C293 C284 C285 118.6(4) . . ?
C136 C135 C134 121.0(4) . . ?
C140 C135 C134 121.2(4) . . ?
C140 C135 C136 117.8(4) . . ?
C135 C134 Si89 119.4(3) . . ?
C133 C134 Si89 121.6(3) . . ?
C133 C134 C135 119.1(4) . . ?
C101 C106 C107 119.4(4) . . ?
C105 C106 C107 122.0(4) . . ?
C105 C106 C101 118.6(4) . . ?
C110 C109 C108 122.2(4) . . ?
C114 C109 C108 120.1(3) . . ?
C114 C109 C110 117.8(4) . . ?
C20 C29 O30 117.2(3) . . ?
C28 C29 O30 122.0(4) . . ?
C28 C29 C20 120.7(4) . . ?
C290 C285 C284 119.7(4) . . ?
C286 C285 C284 121.6(4) . . ?
C286 C285 C290 118.7(4) . . ?
C98 C107 C106 118.4(4) . . ?
C108 C107 C106 121.2(3) . . ?
C108 C107 C98 120.4(3) . . ?
C310 C311 C316 120.1(4) . . ?
C312 C311 C316 116.7(4) . . ?
C312 C311 C310 123.2(4) . . ?
C221 C222 Si17 123.0(3) . . ?
C223 C222 Si17 118.5(3) . . ?
C223 C222 C221 118.5(4) . . ?
C17 C18 C19 122.5(4) . . ?
C13 C18 C19 120.0(4) . . ?
C13 C18 C17 117.4(4) . . ?
C187 C188 C189 121.0(4) . . ?
C194 C195 C186 118.8(4) . . ?
C196 C195 C186 120.3(3) . . ?
C196 C195 C194 120.8(3) . . ?
C21 C20 C29 119.3(3) . . ?
C19 C20 C29 120.1(3) . . ?
C19 C20 C21 120.6(4) . . ?
C107 C98 O97 119.3(4) . . ?
C99 C98 O97 118.8(4) . . ?
C99 C98 C107 121.7(4) . . ?
C315 C316 C311 117.3(4) . . ?
C303 C316 C311 120.8(4) . . ?
C303 C316 C315 121.9(4) . . ?
C311 C310 Si26 122.8(3) . . ?
C309 C310 Si26 118.5(3) . . ?
C309 C310 C311 118.7(3) . . ?
C269 C270 C271 120.6(5) . . ?
C195 C186 O185 116.7(3) . . ?
C187 C186 O185 122.4(3) . . ?
C187 C186 C195 120.9(4) . . ?
C271 C266 Si26 122.7(3) . . ?
C267 C266 Si26 118.8(3) . . ?
C267 C266 C271 118.4(4) . . ?
C226 C227 C228 122.2(4) . . ?
C100 C101 C106 118.6(4) . . ?
C102 C101 C106 118.7(5) . . ?
C102 C101 C100 122.8(5) . . ?
C128 C133 C134 119.6(4) . . ?
C132 C133 C134 123.3(4) . . ?
C132 C133 C128 117.1(4) . . ?
C215 C228 C227 121.9(4) . . ?
C223 C228 C227 117.2(4) . . ?
C223 C228 C215 120.9(3) . . ?
C276 C277 C282 118.5(4) . . ?
C278 C277 C282 119.5(4) . . ?
C278 C277 C276 122.0(4) . . ?
C196 C205 O206 120.5(4) . . ?
C204 C205 O206 117.6(4) . . ?
C204 C205 C196 121.6(4) . . ?
C22 C21 C20 122.3(4) . . ?
C26 C21 C20 119.9(4) . . ?
C26 C21 C22 117.8(4) . . ?
C52 C39 Si38 123.3(3) . . ?
C40 C39 Si38 117.4(3) . . ?
C40 C39 C52 119.3(4) . . ?
C194 C189 C188 118.9(4) . . ?
C190 C189 C188 121.3(4) . . ?
C190 C189 C194 119.8(4) . . ?
C283 C274 O273 117.1(3) . . ?
C275 C274 O273 120.7(3) . . ?
C275 C274 C283 122.1(4) . . ?
C107 C108 C109 121.9(3) . . ?
C117 C108 C109 118.7(4) . . ?
C117 C108 C107 119.4(3) . . ?
C284 C293 O294 120.2(4) . . ?
C292 C293 O294 118.6(4) . . ?
C292 C293 C284 120.8(4) . . ?
C228 C215 Si21 122.6(3) . . ?
C216 C215 Si21 119.9(3) . . ?
C216 C215 C228 117.5(3) . . ?
C221 C216 C215 122.2(4) . . ?
C217 C216 C215 120.1(4) . . ?
C217 C216 C221 117.7(4) . . ?
C291 C290 C285 117.4(4) . . ?
C289 C290 C285 119.2(6) . . ?
C289 C290 C291 123.4(5) . . ?
C43 C44 C45 122.2(4) . . ?
C111 C110 C109 121.9(4) . . ?
C216 C221 C222 119.8(3) . . ?
C220 C221 C222 121.8(4) . . ?
C220 C221 C216 118.4(4) . . ?
C218 C217 C216 121.9(4) . . ?
C189 C194 C195 119.9(4) . . ?
C193 C194 C195 121.9(4) . . ?
C193 C194 C189 118.2(4) . . ?
C205 C196 C195 120.6(4) . . ?
C197 C196 C195 120.5(3) . . ?
C197 C196 C205 118.8(4) . . ?
C128 C127 Si12 117.9(3) . . ?
C140 C127 Si12 123.3(3) . . ?
C140 C127 C128 118.7(4) . . ?
C277 C282 C283 120.3(4) . . ?
C281 C282 C283 121.4(4) . . ?
C281 C282 C277 118.2(4) . . ?
C120 C125 Si12 124.2(3) . . ?
C124 C125 Si12 118.0(3) . . ?
C124 C125 C120 117.8(4) . . ?
C267 C268 C269 120.2(5) . . ?
C178 C183 C184 121.4(4) . . ?
C182 C183 C184 117.9(4) . . ?
C182 C183 C178 120.7(4) . . ?
C47 C46 Si1 119.7(3) . . ?
C45 C46 Si1 122.9(3) . . ?
C45 C46 C47 117.4(4) . . ?
C48 C47 C46 120.1(4) . . ?
C52 C47 C46 121.7(4) . . ?
C52 C47 C48 118.2(4) . . ?
C33 C32 C31 117.4(4) . . ?
C37 C32 C31 122.4(4) . . ?
C37 C32 C33 120.1(4) . . ?
C20 C19 C18 121.7(4) . . ?
C10 C19 C18 117.9(3) . . ?
C10 C19 C20 120.4(3) . . ?
C46 C45 C44 121.6(4) . . ?
C40 C45 C44 118.0(4) . . ?
C40 C45 C46 120.3(4) . . ?
C202 C197 C196 118.5(4) . . ?
C198 C197 C196 122.6(4) . . ?
C198 C197 C202 118.8(4) . . ?
C23 C22 C21 121.1(5) . . ?
C183 C184 O185 110.2(3) . . ?
C228 C223 C222 120.7(4) . . ?
C224 C223 C222 121.2(4) . . ?
C224 C223 C228 118.1(3) . . ?
C19 C10 O9 120.3(4) . . ?
C11 C10 O9 117.3(4) . . ?
C11 C10 C19 122.0(4) . . ?
C127 C128 C133 120.8(4) . . ?
C129 C128 C133 117.8(4) . . ?
C129 C128 C127 121.4(4) . . ?
C137 C136 C135 122.0(5) . . ?
C8 C7 C2 120.3(4) . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 C8 118.3(4) . . ?
C104 C105 C106 119.6(5) . . ?
C123 C122 C121 121.3(5) . . ?
C314 C315 C316 122.9(4) . . ?
C26 C27 C28 122.1(4) . . ?
C108 C117 O118 116.2(4) . . ?
C116 C117 O118 123.8(3) . . ?
C116 C117 C108 120.0(4) . . ?
C268 C269 C270 119.8(5) . . ?
C49 C48 C47 121.6(5) . . ?
C7 C2 Si1 126.0(3) . . ?
C3 C2 Si1 116.3(3) . . ?
C3 C2 C7 117.7(4) . . ?
C208 C207 O206 109.7(3) . . ?
C304 C309 C310 121.4(4) . . ?
C308 C309 C310 121.4(4) . . ?
C308 C309 C304 117.2(4) . . ?
C95 C96 O97 109.7(3) . . ?
C186 C187 C188 120.2(4) . . ?
C268 C267 C266 121.6(4) . . ?
C316 C303 Si30 118.7(3) . . ?
C304 C303 Si30 122.5(3) . . ?
C304 C303 C316 118.8(4) . . ?
C275 C276 C277 121.7(4) . . ?
C203 C202 C197 120.2(4) . . ?
C201 C202 C197 118.5(5) . . ?
C201 C202 C203 121.3(5) . . ?
C279 C278 C277 121.3(4) . . ?
C121 C120 C125 117.9(4) . . ?
C119 C120 C125 121.8(4) . . ?
C119 C120 C121 120.1(4) . . ?
C301 C296 C295 121.0(4) . . ?
C297 C296 C295 119.6(4) . . ?
C297 C296 C301 119.4(4) . . ?
C36 C35 C34 119.3(5) . . ?
C100 C99 C98 121.2(4) . . ?
C42 C43 C44 120.2(4) . . ?
C183 C178 Si17 123.9(3) . . ?
C179 C178 Si17 118.3(3) . . ?
C179 C178 C183 117.8(4) . . ?
C296 C295 O294 109.0(3) . . ?
C12 C11 C10 121.2(5) . . ?
C115 C116 C117 120.8(4) . . ?
C32 C31 O30 111.1(3) . . ?
C90 C95 C96 120.7(4) . . ?
C94 C95 C96 120.1(4) . . ?
C94 C95 C90 119.1(4) . . ?
C16 C17 C18 121.6(5) . . ?
C296 C301 Si30 125.9(3) . . ?
C300 C301 Si30 115.3(4) . . ?
C300 C301 C296 118.8(4) . . ?
C291 C292 C293 121.1(5) . . ?
C112 C113 C114 119.7(5) . . ?
C33 C34 C35 119.5(5) . . ?
C181 C180 C179 120.2(5) . . ?
C120 C121 C122 122.2(5) . . ?
C27 C28 C29 119.7(5) . . ?
C7 C8 O9 108.4(3) . . ?
C113 C114 C109 118.8(4) . . ?
C115 C114 C109 119.4(4) . . ?
C115 C114 C113 121.7(4) . . ?
C111 C112 C113 121.7(5) . . ?
C5 C4 C3 118.8(4) . . ?
C276 C275 C274 119.4(4) . . ?
C24 C23 C22 120.6(6) . . ?
C225 C226 C227 120.9(4) . . ?
C95 C90 Si89 124.3(3) . . ?
C91 C90 Si89 116.8(3) . . ?
C91 C90 C95 118.9(4) . . ?
C13 C14 C15 120.8(5) . . ?
C16 C15 C14 119.7(5) . . ?
C37 C36 C35 122.8(5) . . ?
C13 C12 C11 120.0(4) . . ?
C27 C26 C21 118.1(4) . . ?
C25 C26 C21 118.6(5) . . ?
C25 C26 C27 123.3(4) . . ?
C271 C272 O273 110.6(3) . . ?
C14 C13 C18 119.9(5) . . ?
C12 C13 C18 118.8(4) . . ?
C12 C13 C14 121.3(4) . . ?
C131 C132 C133 122.7(5) . . ?
C41 C42 C43 120.3(4) . . ?
C124 C123 C122 117.7(5) . . ?
C199 C198 C197 120.6(5) . . ?
C288 C287 C286 119.0(6) . . ?
C99 C100 C101 120.5(4) . . ?
C303 C304 C309 119.8(4) . . ?
C305 C304 C309 118.4(4) . . ?
C305 C304 C303 121.8(4) . . ?
C114 C115 C116 120.8(4) . . ?
C191 C190 C189 119.8(5) . . ?
C103 C104 C105 121.2(5) . . ?
C127 C140 C135 120.2(4) . . ?
C139 C140 C135 116.6(4) . . ?
C139 C140 C127 123.2(4) . . ?
C208 C213 Si21 126.0(3) . . ?
C212 C213 Si21 116.1(4) . . ?
C212 C213 C208 117.9(4) . . ?
C112 C111 C110 120.0(4) . . ?
C47 C52 C39 119.9(4) . . ?
C51 C52 C39 122.9(4) . . ?
C51 C52 C47 117.1(4) . . ?
C280 C281 C282 119.9(4) . . ?
C34 C33 C32 121.2(5) . . ?
C287 C286 C285 121.0(5) . . ?
C92 C91 C90 122.0(4) . . ?
C4 C3 C2 123.0(4) . . ?
C192 C193 C194 120.7(5) . . ?
C103 C102 C101 121.6(5) . . ?
C201 C200 C199 120.8(5) . . ?
C306 C305 C304 120.9(4) . . ?
C32 C37 Si38 124.4(3) . . ?
C36 C37 Si38 118.6(4) . . ?
C36 C37 C32 117.0(4) . . ?
C213 C208 C207 121.1(4) . . ?
C209 C208 C207 118.7(4) . . ?
C209 C208 C213 120.2(4) . . ?
C292 C291 C290 122.3(5) . . ?
C181 C182 C183 121.3(5) . . ?
C308 C307 C306 120.0(5) . . ?
C307 C306 C305 121.0(4) . . ?
C224 C225 C226 120.7(4) . . ?
C180 C179 C178 121.3(5) . . ?
C102 C103 C104 120.3(4) . . ?
C288 C289 C290 121.2(5) . . ?
C298 C297 C296 120.8(5) . . ?
C45 C40 C39 120.9(4) . . ?
C41 C40 C39 122.4(4) . . ?
C41 C40 C45 116.7(4) . . ?
C130 C131 C132 120.5(5) . . ?
C204 C203 C202 119.5(4) . . ?
C307 C308 C309 122.2(4) . . ?
C203 C204 C205 121.1(5) . . ?
C211 C212 C213 122.7(5) . . ?
C200 C199 C198 120.6(6) . . ?
C219 C218 C217 119.5(4) . . ?
C5 C6 C7 118.3(4) . . ?
C182 C181 C180 118.8(5) . . ?
C6 C5 C4 120.7(4) . . ?
C123 C124 C125 123.1(5) . . ?
C93 C94 C95 119.9(4) . . ?
C40 C41 C42 122.4(4) . . ?
C15 C16 C17 120.5(6) . . ?
C280 C279 C278 119.1(4) . . ?
C299 C300 C301 121.6(5) . . ?
C130 C129 C128 121.4(5) . . ?
C93 C92 C91 118.4(5) . . ?
C289 C288 C287 120.9(5) . . ?
C313 C312 C311 123.1(4) . . ?
C210 C211 C212 118.4(5) . . ?
C313 C314 C315 120.2(5) . . ?
C225 C224 C223 120.8(4) . . ?
C219 C220 C221 121.1(4) . . ?
C138 C137 C136 121.0(5) . . ?
C299 C298 C297 119.4(5) . . ?
C314 C313 C312 119.8(4) . . ?
C298 C299 C300 119.9(5) . . ?
C220 C219 C218 121.1(4) . . ?
C120 C119 O118 109.7(3) . . ?
C279 C280 C281 122.1(5) . . ?
C200 C201 C202 120.6(5) . . ?
C24 C25 C26 122.4(5) . . ?
C210 C209 C208 118.9(5) . . ?
C129 C130 C131 120.4(5) . . ?
C25 C24 C23 119.6(5) . . ?
C192 C191 C190 120.3(5) . . ?
C92 C93 C94 121.7(5) . . ?
C51 C50 C49 120.5(5) . . ?
C138 C139 C140 122.6(5) . . ?
C50 C49 C48 120.2(5) . . ?
C191 C192 C193 121.2(5) . . ?
C50 C51 C52 122.2(5) . . ?
C139 C138 C137 119.8(5) . . ?
C209 C210 C211 121.9(5) . . ?

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
Si21 C215 C228 C227 2.5(4) . . . . ?
Si21 C215 C228 C223 -178.6(3) . . . . ?
Si21 C215 C216 C221 173.2(3) . . . . ?
Si21 C215 C216 C217 -6.7(4) . . . . ?
Si21 C213 C208 C207 -0.1(4) . . . . ?
Si21 C213 C208 C209 -178.7(4) . . . . ?
Si21 C213 C212 C211 179.7(4) . . . . ?
Si26 C310 C311 C316 177.7(3) . . . . ?
Si26 C310 C311 C312 -0.5(4) . . . . ?
Si26 C310 C309 C304 176.3(3) . . . . ?
Si26 C310 C309 C308 -1.9(3) . . . . ?
Si26 C266 C271 C270 -179.9(3) . . . . ?
Si26 C266 C271 C272 2.0(4) . . . . ?
Si26 C266 C267 C268 -179.8(4) . . . . ?
Si89 C134 C135 C136 -4.0(4) . . . . ?
Si89 C134 C135 C140 176.0(3) . . . . ?
Si89 C134 C133 C128 178.4(3) . . . . ?
Si89 C134 C133 C132 -1.0(4) . . . . ?
Si89 C90 C95 C96 -0.5(4) . . . . ?
Si89 C90 C95 C94 -178.4(3) . . . . ?
Si89 C90 C91 C92 179.2(3) . . . . ?
Si17 C222 C221 C216 175.2(3) . . . . ?
Si17 C222 C221 C220 -1.6(4) . . . . ?
Si17 C222 C223 C228 179.5(3) . . . . ?
Si17 C222 C223 C224 -2.7(4) . . . . ?
Si17 C178 C183 C184 4.4(4) . . . . ?
Si17 C178 C183 C182 -177.9(3) . . . . ?
Si17 C178 C179 C180 178.5(4) . . . . ?
Si1 C46 C47 C48 -3.8(4) . . . . ?
Si1 C46 C47 C52 173.9(3) . . . . ?
Si1 C46 C45 C44 -1.3(4) . . . . ?
Si1 C46 C45 C40 180.0(3) . . . . ?
Si1 C2 C7 C8 0.9(4) . . . . ?
Si1 C2 C7 C6 179.5(4) . . . . ?
Si1 C2 C3 C4 -179.8(3) . . . . ?
Si38 C39 C52 C47 177.7(3) . . . . ?
Si38 C39 C52 C51 1.2(5) . . . . ?
Si38 C39 C40 C45 176.2(3) . . . . ?
Si38 C39 C40 C41 -2.1(4) . . . . ?
Si38 C37 C32 C31 3.0(4) . . . . ?
Si38 C37 C32 C33 179.1(3) . . . . ?
Si38 C37 C36 C35 -179.1(4) . . . . ?
Si30 C303 C316 C311 173.9(3) . . . . ?
Si30 C303 C316 C315 -6.0(4) . . . . ?
Si30 C303 C304 C309 -179.7(3) . . . . ?
Si30 C303 C304 C305 1.6(4) . . . . ?
Si30 C301 C296 C295 0.2(4) . . . . ?
Si30 C301 C296 C297 178.8(4) . . . . ?
Si30 C301 C300 C299 -179.3(4) . . . . ?
Si12 C127 C128 C133 178.2(3) . . . . ?
Si12 C127 C128 C129 -0.4(4) . . . . ?
Si12 C127 C140 C135 176.1(3) . . . . ?
Si12 C127 C140 C139 -2.9(5) . . . . ?
Si12 C125 C120 C121 -178.5(4) . . . . ?
Si12 C125 C120 C119 6.1(4) . . . . ?
Si12 C125 C124 C123 179.7(4) . . . . ?
O273 C274 C283 C284 5.1(4) . . . . ?
O273 C274 C283 C282 -176.6(3) . . . . ?
O273 C274 C275 C276 177.1(4) . . . . ?
O273 C272 C271 C270 76.1(4) . . . . ?
O273 C272 C271 C266 -105.8(3) . . . . ?
O97 C98 C107 C106 -169.9(3) . . . . ?
O97 C98 C107 C108 9.2(4) . . . . ?
O97 C98 C99 C100 172.5(4) . . . . ?
O97 C96 C95 C90 164.2(3) . . . . ?
O97 C96 C95 C94 -17.9(4) . . . . ?
O206 C205 C196 C195 13.0(4) . . . . ?
O206 C205 C196 C197 -169.7(3) . . . . ?
O206 C205 C204 C203 171.6(4) . . . . ?
O206 C207 C208 C213 167.3(3) . . . . ?
O206 C207 C208 C209 -14.0(4) . . . . ?
O9 C10 C19 C18 -169.9(3) . . . . ?
O9 C10 C19 C20 10.6(4) . . . . ?
O9 C10 C11 C12 172.1(4) . . . . ?
O9 C8 C7 C2 168.5(3) . . . . ?
O9 C8 C7 C6 -10.1(4) . . . . ?
O294 C293 C284 C283 11.3(4) . . . . ?
O294 C293 C284 C285 -170.0(3) . . . . ?
O294 C293 C292 C291 171.7(4) . . . . ?
O294 C295 C296 C301 169.1(3) . . . . ?
O294 C295 C296 C297 -9.5(4) . . . . ?
O30 C29 C20 C21 -178.4(3) . . . . ?
O30 C29 C20 C19 3.2(4) . . . . ?
O30 C29 C28 C27 179.2(5) . . . . ?
O30 C31 C32 C33 75.1(4) . . . . ?
O30 C31 C32 C37 -108.7(4) . . . . ?
O185 C186 C195 C194 -176.2(3) . . . . ?
O185 C186 C195 C196 5.6(4) . . . . ?
O185 C186 C187 C188 179.1(4) . . . . ?
O185 C184 C183 C178 -109.6(3) . . . . ?
O185 C184 C183 C182 72.7(4) . . . . ?
O118 C117 C108 C109 -177.6(3) . . . . ?
O118 C117 C108 C107 3.1(4) . . . . ?
O118 C117 C116 C115 177.3(5) . . . . ?
O118 C119 C120 C125 -117.8(3) . . . . ?
O118 C119 C120 C121 66.9(4) . . . . ?
C271 C270 C269 C268 0.4(5) . . . . ?
C271 C266 C267 C268 -3.2(5) . . . . ?
C283 C284 C285 C290 177.0(3) . . . . ?
C283 C284 C285 C286 -6.2(4) . . . . ?
C283 C284 C293 C292 -175.2(3) . . . . ?
C283 C274 C275 C276 -4.1(5) . . . . ?
C283 C282 C277 C276 -2.1(4) . . . . ?
C283 C282 C277 C278 177.2(4) . . . . ?
C283 C282 C281 C280 -176.8(5) . . . . ?
C284 C285 C290 C291 -1.5(4) . . . . ?
C284 C285 C290 C289 178.0(4) . . . . ?
C284 C285 C286 C287 -177.3(4) . . . . ?
C284 C293 C292 C291 -1.9(5) . . . . ?
C135 C134 C133 C128 -0.2(4) . . . . ?
C135 C134 C133 C132 -179.6(3) . . . . ?
C135 C136 C137 C138 -2.5(6) . . . . ?
C135 C140 C127 C128 -0.8(5) . . . . ?
C135 C140 C139 C138 -4.4(5) . . . . ?
C134 C133 C128 C127 5.3(4) . . . . ?
C134 C133 C128 C129 -176.0(4) . . . . ?
C134 C133 C132 C131 175.6(4) . . . . ?
C106 C107 C98 C99 4.6(4) . . . . ?
C106 C107 C108 C109 106.1(4) . . . . ?
C106 C107 C108 C117 -74.6(4) . . . . ?
C106 C101 C100 C99 3.5(4) . . . . ?
C106 C101 C102 C103 -0.8(4) . . . . ?
C106 C105 C104 C103 2.0(5) . . . . ?
C109 C108 C107 C98 -73.1(4) . . . . ?
C109 C108 C117 C116 4.5(5) . . . . ?
C109 C110 C111 C112 -0.4(5) . . . . ?
C109 C114 C113 C112 0.8(5) . . . . ?
C109 C114 C115 C116 0.2(5) . . . . ?
C29 C20 C21 C22 176.9(4) . . . . ?
C29 C20 C21 C26 -0.7(5) . . . . ?
C29 C20 C19 C18 -71.3(4) . . . . ?
C29 C20 C19 C10 108.1(4) . . . . ?
C29 C28 C27 C26 -0.8(6) . . . . ?
C285 C290 C291 C292 3.3(5) . . . . ?
C285 C290 C289 C288 -0.9(5) . . . . ?
C285 C286 C287 C288 -0.5(5) . . . . ?
C107 C98 C99 C100 -2.1(5) . . . . ?
C107 C108 C117 C116 -174.8(4) . . . . ?
C311 C316 C315 C314 -3.3(5) . . . . ?
C311 C316 C303 C304 -3.5(4) . . . . ?
C311 C310 C309 C304 -4.6(4) . . . . ?
C311 C310 C309 C308 177.2(3) . . . . ?
C311 C312 C313 C314 -0.7(6) . . . . ?
C222 C221 C216 C215 7.9(5) . . . . ?
C222 C221 C216 C217 -172.2(4) . . . . ?
C222 C221 C220 C219 173.1(5) . . . . ?
C222 C223 C228 C227 -178.2(4) . . . . ?
C222 C223 C228 C215 2.9(4) . . . . ?
C222 C223 C224 C225 -179.5(4) . . . . ?
C18 C19 C20 C21 110.2(4) . . . . ?
C18 C19 C10 C11 2.7(4) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C18 C13 C14 C15 -1.3(5) . . . . ?
C18 C13 C12 C11 4.3(4) . . . . ?
C188 C189 C194 C195 -1.9(5) . . . . ?
C188 C189 C194 C193 179.4(4) . . . . ?
C188 C189 C190 C191 -179.7(5) . . . . ?
C188 C187 C186 C195 -2.4(5) . . . . ?
C195 C194 C189 C190 177.3(4) . . . . ?
C195 C194 C193 C192 -177.4(5) . . . . ?
C195 C196 C205 C204 -172.6(4) . . . . ?
C195 C196 C197 C202 175.1(4) . . . . ?
C195 C196 C197 C198 -8.4(4) . . . . ?
C20 C21 C22 C23 -178.8(5) . . . . ?
C20 C21 C26 C27 -3.2(5) . . . . ?
C20 C21 C26 C25 178.6(4) . . . . ?
C20 C19 C10 C11 -176.8(4) . . . . ?
C98 C99 C100 C101 -2.1(5) . . . . ?
C316 C315 C314 C313 0.6(6) . . . . ?
C316 C303 C304 C309 -2.3(4) . . . . ?
C316 C303 C304 C305 179.0(4) . . . . ?
C310 C309 C304 C303 6.6(4) . . . . ?
C310 C309 C304 C305 -174.7(4) . . . . ?
C310 C309 C308 C307 175.1(4) . . . . ?
C270 C269 C268 C267 0.2(6) . . . . ?
C266 C267 C268 C269 1.3(5) . . . . ?
C227 C228 C215 C216 -176.8(4) . . . . ?
C227 C228 C223 C224 3.9(4) . . . . ?
C227 C226 C225 C224 -0.5(6) . . . . ?
C101 C102 C103 C104 0.8(5) . . . . ?
C133 C128 C127 C140 -4.7(4) . . . . ?
C133 C128 C129 C130 -0.8(4) . . . . ?
C133 C132 C131 C130 1.5(5) . . . . ?
C228 C215 C216 C221 -7.5(4) . . . . ?
C228 C215 C216 C217 172.7(4) . . . . ?
C228 C223 C224 C225 -1.6(5) . . . . ?
C277 C282 C281 C280 1.9(5) . . . . ?
C277 C276 C275 C274 0.3(5) . . . . ?
C277 C278 C279 C280 -1.0(6) . . . . ?
C205 C196 C197 C202 -2.2(4) . . . . ?
C205 C196 C197 C198 174.3(4) . . . . ?
C205 C204 C203 C202 -1.4(5) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C21 C26 C27 C28 4.1(5) . . . . ?
C21 C26 C25 C24 -0.7(5) . . . . ?
C39 C52 C47 C46 8.1(5) . . . . ?
C39 C52 C47 C48 -174.3(4) . . . . ?
C39 C52 C51 C50 176.1(5) . . . . ?
C39 C40 C45 C44 -174.4(4) . . . . ?
C39 C40 C45 C46 4.3(5) . . . . ?
C39 C40 C41 C42 176.5(4) . . . . ?
C189 C194 C193 C192 1.3(5) . . . . ?
C189 C190 C191 C192 -0.5(6) . . . . ?
C108 C117 C116 C115 -4.9(5) . . . . ?
C293 C292 C291 C290 -1.6(5) . . . . ?
C215 C216 C221 C220 -175.2(4) . . . . ?
C215 C216 C217 C218 178.2(4) . . . . ?
C216 C221 C220 C219 -3.7(5) . . . . ?
C216 C217 C218 C219 -2.4(5) . . . . ?
C290 C289 C288 C287 0.0(6) . . . . ?
C44 C45 C46 C47 179.9(4) . . . . ?
C44 C45 C40 C41 4.0(4) . . . . ?
C44 C43 C42 C41 1.6(5) . . . . ?
C110 C111 C112 C113 -1.8(6) . . . . ?
C221 C220 C219 C218 -0.4(6) . . . . ?
C217 C218 C219 C220 3.5(6) . . . . ?
C194 C193 C192 C191 -0.8(6) . . . . ?
C196 C197 C202 C203 -2.0(5) . . . . ?
C196 C197 C202 C201 178.3(4) . . . . ?
C196 C197 C198 C199 -176.9(4) . . . . ?
C127 C128 C129 C130 177.8(4) . . . . ?
C127 C140 C139 C138 174.7(6) . . . . ?
C282 C281 C280 C279 -1.9(6) . . . . ?
C125 C120 C121 C122 -0.5(5) . . . . ?
C125 C124 C123 C122 -1.9(6) . . . . ?
C183 C178 C179 C180 -1.3(5) . . . . ?
C183 C182 C181 C180 0.1(5) . . . . ?
C46 C47 C48 C49 176.4(5) . . . . ?
C46 C47 C52 C51 -175.3(4) . . . . ?
C46 C45 C40 C41 -177.3(4) . . . . ?
C47 C48 C49 C50 -1.9(6) . . . . ?
C47 C52 C51 C50 -0.4(5) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C32 C37 C36 C35 -1.2(5) . . . . ?
C19 C10 C11 C12 -0.7(5) . . . . ?
C45 C40 C41 C42 -1.9(5) . . . . ?
C197 C202 C203 C204 3.8(5) . . . . ?
C197 C202 C201 C200 -1.8(5) . . . . ?
C197 C198 C199 C200 -0.9(6) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C223 C224 C225 C226 -0.2(5) . . . . ?
C10 C11 C12 C13 -2.8(5) . . . . ?
C128 C129 C130 C131 -1.7(5) . . . . ?
C136 C137 C138 C139 3.4(7) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C7 C6 C5 C4 -2.9(5) . . . . ?
C105 C104 C103 C102 -1.4(6) . . . . ?
C122 C121 C120 C119 175.0(4) . . . . ?
C315 C314 C313 C312 1.4(6) . . . . ?
C27 C26 C25 C24 -178.7(5) . . . . ?
C117 C116 C115 C114 2.5(6) . . . . ?
C48 C49 C50 C51 3.9(7) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C207 C208 C213 C212 177.8(4) . . . . ?
C207 C208 C209 C210 -178.8(4) . . . . ?
C309 C304 C305 C306 -0.0(4) . . . . ?
C309 C308 C307 C306 -0.9(5) . . . . ?
C96 C95 C90 C91 177.4(4) . . . . ?
C96 C95 C94 C93 -178.4(4) . . . . ?
C303 C304 C305 C306 178.7(4) . . . . ?
C202 C201 C200 C199 0.6(6) . . . . ?
C278 C279 C280 C281 1.4(6) . . . . ?
C296 C301 C300 C299 -0.3(5) . . . . ?
C296 C297 C298 C299 0.2(6) . . . . ?
C43 C42 C41 C40 -1.0(6) . . . . ?
C178 C179 C180 C181 0.1(5) . . . . ?
C11 C12 C13 C14 -176.0(4) . . . . ?
C116 C115 C114 C113 -177.6(5) . . . . ?
C95 C90 C91 C92 1.2(5) . . . . ?
C95 C94 C93 C92 0.9(6) . . . . ?
C17 C16 C15 C14 -0.2(6) . . . . ?
C301 C300 C299 C298 0.7(6) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C90 C91 C92 C93 -0.8(5) . . . . ?
C132 C131 C130 C129 1.4(6) . . . . ?
C198 C199 C200 C201 0.8(6) . . . . ?
C304 C305 C306 C307 -4.1(5) . . . . ?
C190 C191 C192 C193 0.4(6) . . . . ?
C140 C139 C138 C137 0.2(7) . . . . ?
C213 C208 C209 C210 -0.1(5) . . . . ?
C213 C212 C211 C210 -1.4(5) . . . . ?
C52 C51 C50 C49 -2.8(7) . . . . ?
C91 C92 C93 C94 -0.2(6) . . . . ?
C305 C306 C307 C308 4.7(5) . . . . ?
C208 C209 C210 C211 0.4(6) . . . . ?
C297 C298 C299 C300 -0.6(6) . . . . ?
C212 C211 C210 C209 0.4(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Si21 H230 1 1.4900 0.0200 0.0249
Si21 H229 1 1.4900 0.0200 -0.0140
H230 H229 1 2.4000 0.0400 -0.0026
H229 C215 1 2.7500 0.0400 -0.0829
Si26 H317 1 1.4900 0.0200 0.0024
Si26 H318 1 1.4900 0.0200 0.0164
H318 H317 1 2.4000 0.0400 0.0479
Si89 H142 1 1.4900 0.0200 0.0335
Si89 H141 1 1.4900 0.0200 -0.0097
H142 H141 1 2.4000 0.0400 -0.0098
Si17 H256 1 1.4900 0.0200 0.0052
Si17 H255 1 1.4900 0.0200 0.0119
H256 H255 1 2.4000 0.0400 -0.0480
Si1 H54 1 1.4900 0.0200 0.0193
Si1 H53 1 1.4900 0.0200 0.0030
H53 H54 1 2.4000 0.0400 0.0048
Si38 H80 1 1.4900 0.0200 0.0078
Si38 H79 1 1.4900 0.0200 -0.0097
H80 H79 1 2.4000 0.0400 0.0364
Si30 H344 1 1.4900 0.0200 0.0122
Si30 H343 1 1.4900 0.0200 -0.0097
Si12 H168 1 1.4900 0.0200 -0.0020
Si12 H167 1 1.4900 0.0200 0.0017
H167 H168 1 2.4000 0.0400 0.0026
C213 H229 1 2.7500 0.0400 0.1615
H343 H344 1 2.4000 0.0400 -0.0678

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C14 0.1000
C15 0.1000

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C14 C15 0.0100
