# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_yt2_063_170703
_database_code_depnum_ccdc_archive 'CCDC 1835394'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C40 H26 Si2'
_chemical_formula_sum            'C40 H26 Si2'
_chemical_formula_weight         562.82
_chemical_oxdiff_formula         C46H40Si2
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'

_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                   10.09473(11)
_cell_length_b                   10.11978(11)
_cell_length_c                   16.43719(17)
_cell_angle_alpha                78.2801(9)
_cell_angle_beta                 76.5644(9)
_cell_angle_gamma                78.9663(9)
_cell_volume                     1580.73(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223
_cell_measurement_reflns_used    17653
_cell_measurement_theta_max      72.2280
_cell_measurement_theta_min      4.5020
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.1824
_exptl_crystal_description       block
_exptl_crystal_F_000             590.4854
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -6 -3 0.0670
2 6 7 0.0162
2 2 -9 0.0717
-1 -5 -9 0.0576
1 6 7 0.0180
2 1 -9 0.0848
-2 -6 -6 0.0328
-1 0 10 0.0766
-1 0 9 0.0749
-1 0 9 0.0733
-2 -2 8 0.0781
2 6 7 0.0198
2 2 -9 0.0808
-2 -6 -6 0.0326
1 6 7 0.0198
2 1 -9 0.0871
-2 -6 -6 0.0382
1 6 6 0.0162
2 2 -8 0.0830
-1 -6 -6 0.0362
1 6 6 0.0126
2 1 -9 0.0894
-1 -6 -5 0.0346
5 2 8 0.0328
-6 -3 -6 0.0163
2 -6 -1 0.0533
4 -4 -5 0.0512
-1 6 -2 0.0576
-4 2 6 0.0385

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
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
-2.9028 -6.3370 -2.5669 0.8454 0.1497 0.5127
2.0408 5.6104 7.2624 -0.9847 -0.1741 -0.0026
1.7926 1.7756 -8.5158 0.2004 0.0350 -0.9791
-1.4142 -4.6919 -8.8319 0.9541 0.1686 -0.2474
1.4228 5.7575 6.9051 -0.9611 -0.2761 -0.0025
1.7251 1.1190 -8.9292 0.2880 0.0822 -0.9541
-1.7732 -6.1663 -5.6270 0.9476 0.2723 0.1669
-1.0002 -0.0001 9.9998 -0.4754 -0.0749 0.9005
-1.0002 -0.0001 8.9998 -0.4247 -0.0814 0.8173
-1.0002 -0.0001 8.9998 -0.4247 -0.0814 0.8173
-1.9450 -2.1596 8.1379 -0.1387 -0.0241 0.9900
2.0408 5.6104 7.2624 -0.9847 -0.1741 -0.0026
1.7940 1.7790 -8.5126 0.1999 0.0349 -0.9792
-2.2766 -5.9033 -6.4225 0.9784 0.1731 0.1130
1.4228 5.7575 6.9051 -0.9611 -0.2761 -0.0025
1.6974 1.0322 -8.9890 0.3004 0.0857 -0.9499
-1.7266 -6.1187 -5.8171 0.9511 0.2733 0.1439
0.7891 5.8416 6.4722 -0.9270 -0.3751 -0.0025
2.0253 1.6251 -8.4352 0.2036 0.0816 -0.9756
-1.0091 -6.1074 -5.7233 0.9221 0.3732 0.1020
0.7891 5.8416 6.4722 -0.9270 -0.3751 -0.0025
1.8758 0.9222 -8.9042 0.3012 0.1211 -0.9458
-1.1304 -6.2322 -5.2696 0.9153 0.3704 0.1584
5.2349 1.9691 8.2000 -0.7779 0.6071 0.1621
-5.8944 -2.8035 -6.2740 0.7832 -0.6114 0.1127
2.4368 -5.5114 -1.1077 0.5184 0.8309 0.2020
3.5139 -3.8134 -4.7572 0.5025 0.8045 -0.3168
-0.9011 5.7737 -2.4460 -0.4132 -0.6630 -0.6242
-3.7132 2.1728 6.4465 -0.4209 -0.6733 0.6079

_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34297
_diffrn_reflns_theta_full        72.6396
_diffrn_reflns_theta_max         72.64
_diffrn_reflns_theta_min         4.51
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9795
_diffrn_measured_fraction_theta_max 0.9795
_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     61.00  94.00   0.50    1.12    --    8.60  41.00  69.00   66
  2  ω     96.00 136.00   0.50    4.48    --  100.10  41.00  69.00   80
  3  ω    140.00 166.00   0.50    4.48    --  100.10  41.00  69.00   52
  4  ω     52.00  78.00   0.50    4.48    --  100.10 -41.00 -83.00   52
  5  ω    110.00 136.00   0.50    4.48    --  100.10 -41.00 -83.00   52
  6  ω     62.00  87.00   0.50    4.48    --  100.10  41.00  69.00   50
  7  ω    -96.00 -23.00   0.50    1.12    --   -8.60 -38.00-120.00  146
  8  ω    -15.00  30.00   0.50    1.12    --   -8.60 -38.00-120.00   90
  9  ω    -97.00 -71.00   0.50    1.12    --   -8.60 -41.00 -83.00   52
 10  ω    -58.00 -33.00   0.50    1.12    --   -8.60 -41.00 -83.00   50
 11  ω     18.00  44.00   0.50    1.12    --   -8.60  41.00  69.00   52
 12  ω    -27.00  -1.00   0.50    1.12    --   -8.60  41.00  69.00   52
 13  ω    -28.00  34.00   0.50    1.12    --    8.60  38.00-180.00  124
 14  ω    -31.00  26.00   0.50    1.12    --    8.60  77.00 -30.00  114
 15  ω    -21.00  37.00   0.50    1.12    --    8.60  57.00  30.00  116
 16  ω     61.00  87.00   0.50    1.12    --    8.60  57.00  30.00   52
 17  ω    -31.00  31.00   0.50    1.12    --    8.60  77.00-180.00  124
 18  ω     44.00  98.00   0.50    1.12    --    8.60  38.00-180.00  108
 19  ω     38.00  94.00   0.50    1.12    --    8.60  77.00-180.00  112
 20  ω    -41.00 -16.00   0.50    1.12    --    8.60 -41.00 -83.00   50
 21  ω    -52.00  45.00   0.50    1.12    --    8.60 -38.00-180.00  194
 22  ω     57.00  82.00   0.50    1.12    --    8.60  77.00 -30.00   50
 23  ω    -55.00   6.00   0.50    1.12    --   28.00 -64.00 -64.99  122
 24  ω      9.00  59.00   0.50    1.12    --   28.00 -64.00 -64.99  100
 25  ω    -15.00  66.00   0.50    1.12    --   32.00 -68.00  -2.17  162
 26  ω    -56.00  63.00   0.50    1.12    --   32.00 -61.00 115.47  238
 27  ω    -56.00 -21.00   0.50    1.12    --   32.00 -68.00  -2.17   70
 28  ω     58.00  83.00   0.50    4.48    --  100.10  82.00 -60.00   50
 29  ω     58.00  87.00   0.50    4.48    --  100.10  82.00  60.00   58
 30  ω     58.00  83.00   0.50    4.48    --  100.10  82.00 -30.00   50
 31  ω     70.00 186.00   0.50    4.48    --  100.10  61.00 -30.00  232
 32  ω     70.00 138.00   0.50    4.48    --  100.10 -82.00 -90.00  136
 33  ω     60.00  91.00   0.50    4.48    --  100.10  82.00   0.00   62
 34  ω    164.00 189.00   0.50    4.48    --  100.10  82.00   0.00   50
 35  ω     65.00 189.00   0.50    4.48    --  100.10  45.00 150.00  248
 36  ω     61.00  89.00   0.50    4.48    --  100.10  77.00  90.00   56
 37  ω     59.00  85.00   0.50    4.48    --  100.10  82.00-180.00   52
 38  ω     66.00 189.00   0.50    4.48    --  100.10  45.00-180.00  246
 39  ω     11.00  46.00   0.50    4.48    --  100.10 -82.00-180.00   70
 40  ω     15.00 141.00   0.50    4.48    --  100.10 -82.00 -30.00  252
 41  ω    137.00 182.00   0.50    4.48    --  100.10  82.00 120.00   90
 42  ω     59.00  87.00   0.50    4.48    --  100.10  82.00 -90.00   56
 43  ω    106.00 131.00   0.50    4.48    --  100.10  82.00  30.00   50
 44  ω     58.00  83.00   0.50    4.48    --  100.10  82.00  30.00   50
 45  ω     58.00  88.00   0.50    4.48    --  100.10  82.00 120.00   60
 46  ω     61.00  86.00   0.50    4.48    --  100.10  77.00-180.00   50
 47  ω     66.00 188.00   0.50    4.48    --  100.10  45.00 -90.00  244
 48  ω    125.00 189.00   0.50    4.48    --  100.10  77.00-150.00  128
 49  ω     61.00  86.00   0.50    4.48    --  100.10  77.00 -90.00   50
 50  ω     61.00  86.00   0.50    4.48    --  100.10  77.00 -30.00   50
 51  ω    161.00 188.00   0.50    4.48    --  100.10  77.00 -30.00   54
 52  ω     59.00  86.00   0.50    4.48    --  100.10  82.00-150.00   54
 53  ω     58.00  83.00   0.50    4.48    --  100.10  82.00  90.00   50
 54  ω     43.00 141.00   0.50    4.48    --  100.10 -82.00  30.00  196
 55  ω     58.00 140.00   0.50    4.48    --  100.10 -82.00-180.00  164
 56  ω     11.00  56.00   0.50    4.48    --  100.10 -82.00 -90.00   90
 57  ω     65.00 173.00   0.50    4.48    --  100.10  45.00  90.00  216
 58  ω     66.00 141.00   0.50    4.48    --  100.10  45.00 120.00  150
 59  ω     61.00  87.00   0.50    4.48    --  100.10  77.00 120.00   52
 60  ω     55.00 111.00   0.50    4.48    --  100.10  30.00-120.00  112
 61  ω    120.00 189.00   0.50    4.48    --  100.10  30.00-120.00  138
 62  ω     54.00  96.00   0.50    4.48    --  100.10  30.00   0.00   84
 63  ω    144.00 188.00   0.50    4.48    --  100.10  30.00   0.00   88
 64  ω     66.00  98.00   0.50    4.48    --  100.10  45.00 -60.00   64
 65  ω    132.00 179.00   0.50    4.48    --  100.10  45.00 -60.00   94
 66  ω     61.00  94.00   0.50    4.48    --  100.10  77.00  30.00   66
 67  ω     58.00  83.00   0.50    4.48    --  100.10  82.00 150.00   50
 68  ω     61.00 117.00   0.50    4.48    --  100.10  77.00-150.00  112
 69  ω     65.00 112.00   0.50    4.48    --  100.10 -82.00  60.00   94
 70  ω    138.00 181.00   0.50    4.48    --  100.10  61.00   0.00   86
 71  ω     69.00 106.00   0.50    4.48    --  100.10  61.00   0.00   74
 72  ω    155.00 181.00   0.50    4.48    --  100.10  82.00-120.00   52
 73  ω     61.00  86.00   0.50    4.48    --  100.10  77.00   0.00   50
 74  ω     61.00  99.00   0.50    4.48    --  100.10  77.00 -60.00   76
 75  ω     58.00  84.00   0.50    4.48    --  100.10  82.00-120.00   52
 76  ω     41.00 140.00   0.50    4.48    --  100.10 -82.00 150.00  198
 77  ω    123.00 148.00   0.50    4.48    --  100.10  82.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: 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      -0.0321896000
_diffrn_orient_matrix_UB_12      -0.0980966000
_diffrn_orient_matrix_UB_13      -0.0507644000
_diffrn_orient_matrix_UB_21      0.1397568000
_diffrn_orient_matrix_UB_22      -0.0902739000
_diffrn_orient_matrix_UB_23      0.0064882000
_diffrn_orient_matrix_UB_31      -0.0680335000
_diffrn_orient_matrix_UB_32      -0.0834682000
_diffrn_orient_matrix_UB_33      0.0832476000
_diffrn_oxdiff_ac3_digest_frames 
;
01ce367fdd5a8e43f6d6157b2130457dc007486e9ca
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0174e7ef32a1ad8d43b20300081ef990e486f7
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5481
_reflns_number_total             6162
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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         0.3293
_refine_diff_density_min         -0.3350
_refine_diff_density_rms         0.0367
_refine_ls_d_res_high            0.8077
_refine_ls_d_res_low             9.7946
_refine_ls_goodness_of_fit_ref   0.9496
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      0.9437
_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)+(0.0759P)²+0.3895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1167
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim C31 \\sim C37 \\sim C36 \\sim C35 \\sim C32 \\sim C34: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: C6bb(0.5) C8bb(0.5) C6ba(0.5) C8ba(0.5) H8ba(0.5) H6ba(0.5)
 Fixed U22: C8bb(3.829623)
4.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C5(H5), C6(H6), C37(H37), C36(H36), C35(H35), C34(H34),
 C32(H32), C8(H8), C18(H18), C19(H19), C20(H20), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C27(H27), C24(H24), C25(H25), C26(H26), C13(H13), C12(H12),
  C11(H11), C10(H10)
;
_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
Si1 Si 0.47463(3) 0.32171(3) 0.27325(2) 0.03346(11) Uani 1.000000 . .
Si2 Si 0.27011(3) 0.43565(3) 0.24149(2) 0.03400(11) Uani 1.000000 . .
C30 C 0.32725(14) 0.16091(13) 0.21610(8) 0.0369(3) Uani 1.000000 . .
C29 C 0.45222(14) 0.15820(13) 0.24231(8) 0.0359(3) Uani 1.000000 . .
C14 C 0.28505(14) 0.65152(13) 0.09222(8) 0.0370(3) Uani 1.000000 . .
C21 C 0.30165(16) 0.04082(15) 0.19137(9) 0.0447(3) Uani 1.000000 . .
C15 C 0.35612(14) 0.54960(13) 0.14621(8) 0.0347(3) Uani 1.000000 . .
C17 C 0.22421(14) 0.28258(14) 0.21170(8) 0.0382(3) Uani 1.000000 . .
C38 C 0.13153(14) 0.53045(14) 0.31384(9) 0.0393(3) Uani 1.000000 . .
C18 C 0.10645(16) 0.27891(16) 0.18517(10) 0.0479(3) Uani 1.000000 . .
C9 C 0.36012(16) 0.73551(14) 0.02317(9) 0.0412(3) Uani 1.000000 . .
C13 C 0.13816(15) 0.67532(15) 0.10410(10) 0.0439(3) Uani 1.000000 . .
C20 C 0.17567(19) 0.04504(18) 0.16489(11) 0.0563(4) Uani 1.000000 . .
C12 C 0.07122(17) 0.77595(16) 0.05261(10) 0.0500(4) Uani 1.000000 . .
C19 C 0.08155(18) 0.15964(19) 0.16181(12) 0.0591(4) Uani 1.000000 . .
C43 C 0.1562(2) 0.6487(2) 0.33392(13) 0.0655(5) Uani 1.000000 . .
C42 C 0.0600(2) 0.7209(2) 0.38997(15) 0.0794(6) Uani 1.000000 . .
C39 C 0.00520(18) 0.4903(2) 0.35009(14) 0.0688(5) Uani 1.000000 . .
C16 C 0.50242(14) 0.52982(13) 0.13002(8) 0.0349(3) Uani 1.000000 . .
C4 C 0.72179(15) 0.41500(15) 0.16510(10) 0.0443(3) Uani 1.000000 . .
C27 C 0.68267(16) 0.03295(15) 0.26234(10) 0.0463(3) Uani 1.000000 . .
C23 C 0.52464(17) -0.08031(15) 0.21757(9) 0.0454(3) Uani 1.000000 . U
C26 C 0.77934(18) -0.08081(17) 0.25915(12) 0.0575(4) Uani 1.000000 . .
C28 C 0.55166(15) 0.03911(13) 0.24197(8) 0.0391(3) Uani 1.000000 . .
C24 C 0.6281(2) -0.19873(16) 0.21687(11) 0.0592(4) Uani 1.000000 . .
C7 C 0.57641(15) 0.61222(14) 0.05899(9) 0.0397(3) Uani 1.000000 . .
C8 C 0.50347(16) 0.71351(15) 0.00785(9) 0.0451(3) Uani 1.000000 . .
C3 C 0.58074(14) 0.42833(13) 0.18409(8) 0.0363(3) Uani 1.000000 . .
C11 C 0.14645(18) 0.86070(16) -0.01408(10) 0.0524(4) Uani 1.000000 . .
C22 C 0.40019(18) -0.07628(15) 0.19361(10) 0.0496(4) Uani 1.000000 . .
C10 C 0.28572(18) 0.84151(16) -0.02855(9) 0.0501(4) Uani 1.000000 . .
C31 C 0.51749(14) 0.29671(14) 0.38032(9) 0.0407(3) Uani 1.000000 . U
C32 C 0.4555(2) 0.2050(2) 0.44495(11) 0.0617(4) Uani 1.000000 . U
C41 C -0.0631(2) 0.6775(2) 0.42574(14) 0.0760(6) Uani 1.000000 . .
C40 C -0.0920(2) 0.5658(3) 0.40455(17) 0.0895(7) Uani 1.000000 . .
C6 C 0.72318(16) 0.59157(17) 0.04272(10) 0.0485(3) Uani 1.000000 . .
C5 C 0.79370(15) 0.49582(17) 0.09414(11) 0.0507(4) Uani 1.000000 . .
C25 C 0.7509(2) -0.19860(18) 0.23661(12) 0.0646(5) Uani 1.000000 . .
C34 C 0.4722(2) 0.1907(2) 0.52765(12) 0.0732(5) Uani 1.000000 . U
C37 C 0.5978(3) 0.3736(3) 0.40217(13) 0.1025(9) Uani 1.000000 . U
C35 C 0.5525(3) 0.2647(3) 0.54703(13) 0.0932(7) Uani 1.000000 . U
C36 C 0.6137(4) 0.3572(4) 0.48573(16) 0.1376(12) Uani 1.000000 . U
H22 H 0.38228(18) -0.15398(15) 0.17866(10) 0.0595(4) Uiso 1.000000 R .
H4 H 0.77185(15) 0.35072(15) 0.20000(10) 0.0531(4) Uiso 1.000000 R .
H5 H 0.88950(15) 0.48330(17) 0.08270(11) 0.0609(4) Uiso 1.000000 R .
H6 H 0.77127(16) 0.64437(17) -0.00370(10) 0.0582(4) Uiso 1.000000 R .
H37 H 0.6419(3) 0.4372(3) 0.36088(13) 0.1230(11) Uiso 1.000000 R .
H36 H 0.6675(4) 0.4110(4) 0.49957(16) 0.1651(14) Uiso 1.000000 R .
H35 H 0.5663(3) 0.2528(3) 0.60222(13) 0.1118(9) Uiso 1.000000 R .
H34 H 0.4271(2) 0.1291(2) 0.56990(12) 0.0878(6) Uiso 1.000000 R .
H32 H 0.4006(2) 0.1507(2) 0.43261(11) 0.0740(5) Uiso 1.000000 R .
H8 H 0.55190(16) 0.76769(15) -0.03764(9) 0.0541(4) Uiso 1.000000 R .
H18 H 0.04065(16) 0.35689(16) 0.18234(10) 0.0574(4) Uiso 1.000000 R .
H19 H 0.00013(18) 0.16038(19) 0.14432(12) 0.0709(5) Uiso 1.000000 R .
H20 H 0.15805(19) -0.03241(18) 0.14950(11) 0.0675(5) Uiso 1.000000 R .
H39 H -0.01538(18) 0.4115(2) 0.33798(14) 0.0825(6) Uiso 1.000000 R .
H40 H -0.1781(2) 0.5389(3) 0.42666(17) 0.1074(9) Uiso 1.000000 R .
H41 H -0.1270(2) 0.7246(2) 0.46458(14) 0.0912(7) Uiso 1.000000 R .
H42 H 0.0796(2) 0.7993(2) 0.40320(15) 0.0953(7) Uiso 1.000000 R .
H43 H 0.2394(2) 0.6803(2) 0.30913(13) 0.0786(6) Uiso 1.000000 R .
H27 H 0.70267(16) 0.10885(15) 0.27827(10) 0.0555(4) Uiso 1.000000 R .
H24 H 0.6107(2) -0.27716(16) 0.20258(11) 0.0710(5) Uiso 1.000000 R .
H25 H 0.8170(2) -0.27642(18) 0.23536(12) 0.0775(6) Uiso 1.000000 R .
H26 H 0.86451(18) -0.08113(17) 0.27185(12) 0.0690(5) Uiso 1.000000 R .
H13 H 0.08696(15) 0.62090(15) 0.14798(10) 0.0527(4) Uiso 1.000000 R .
H12 H -0.02444(17) 0.78880(16) 0.06149(10) 0.0601(4) Uiso 1.000000 R .
H11 H 0.09997(18) 0.93011(16) -0.04824(10) 0.0628(5) Uiso 1.000000 R .
H10 H 0.33397(18) 0.89797(16) -0.07274(9) 0.0601(4) Uiso 1.000000 R .


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 Si2 2.2825(4) . ?
Si1 C29 1.8938(13) . ?
Si1 C3 1.8788(14) . ?
Si1 C31 1.8653(14) . ?
Si2 C15 1.8852(14) . ?
Si2 C17 1.8821(14) . ?
Si2 C38 1.8623(14) . ?
C30 C29 1.4186(19) . ?
C30 C21 1.4417(19) . ?
C30 C17 1.4531(19) . ?
C29 C28 1.4133(19) . ?
C14 C15 1.4167(18) . ?
C14 C9 1.428(2) . ?
C14 C13 1.429(2) . ?
C21 C20 1.427(2) . ?
C21 C22 1.394(2) . ?
C15 C16 1.4205(19) . ?
C17 C18 1.3671(19) . ?
C38 C43 1.384(2) . ?
C38 C39 1.376(2) . ?
C18 C19 1.420(2) . ?
C9 C8 1.392(2) . ?
C9 C10 1.4337(19) . ?
C13 C12 1.365(2) . ?
C20 C19 1.352(3) . ?
C12 C11 1.412(2) . ?
C43 C42 1.383(3) . ?
C42 C41 1.359(3) . ?
C39 C40 1.390(3) . ?
C16 C7 1.4331(19) . ?
C16 C3 1.4542(18) . ?
C4 C3 1.3712(19) . ?
C4 C5 1.415(2) . ?
C27 C26 1.361(2) . ?
C27 C28 1.425(2) . ?
C23 C28 1.439(2) . ?
C23 C24 1.431(2) . ?
C23 C22 1.392(2) . ?
C26 C25 1.414(3) . ?
C24 C25 1.352(3) . ?
C7 C8 1.396(2) . ?
C7 C6 1.425(2) . ?
C11 C10 1.353(2) . ?
C31 C32 1.376(2) . ?
C31 C37 1.371(2) . ?
C32 C34 1.384(2) . ?
C41 C40 1.349(3) . ?
C6 C5 1.358(2) . ?
C34 C35 1.329(3) . ?
C37 C36 1.393(3) . ?
C35 C36 1.350(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
C29 Si1 Si2 93.23(4) . . ?
C3 Si1 Si2 93.70(4) . . ?
C3 Si1 C29 112.06(6) . . ?
C31 Si1 Si2 123.76(5) . . ?
C31 Si1 C29 113.52(6) . . ?
C31 Si1 C3 117.16(6) . . ?
C15 Si2 Si1 93.30(4) . . ?
C17 Si2 Si1 93.69(4) . . ?
C17 Si2 C15 112.08(6) . . ?
C38 Si2 Si1 125.39(4) . . ?
C38 Si2 C15 113.46(6) . . ?
C38 Si2 C17 115.86(6) . . ?
C21 C30 C29 119.56(13) . . ?
C17 C30 C29 121.97(12) . . ?
C17 C30 C21 118.46(12) . . ?
C30 C29 Si1 115.85(10) . . ?
C28 C29 Si1 124.41(10) . . ?
C28 C29 C30 119.73(12) . . ?
C9 C14 C15 120.11(13) . . ?
C13 C14 C15 122.37(13) . . ?
C13 C14 C9 117.52(12) . . ?
C20 C21 C30 118.99(14) . . ?
C22 C21 C30 119.45(14) . . ?
C22 C21 C20 121.56(14) . . ?
C14 C15 Si2 124.57(10) . . ?
C16 C15 Si2 115.94(9) . . ?
C16 C15 C14 119.49(12) . . ?
C30 C17 Si2 115.20(9) . . ?
C18 C17 Si2 125.67(11) . . ?
C18 C17 C30 119.11(13) . . ?
C43 C38 Si2 118.58(12) . . ?
C39 C38 Si2 124.43(12) . . ?
C39 C38 C43 116.99(15) . . ?
C19 C18 C17 121.99(15) . . ?
C8 C9 C14 119.48(12) . . ?
C10 C9 C14 119.08(14) . . ?
C10 C9 C8 121.44(14) . . ?
C12 C13 C14 121.59(15) . . ?
C19 C20 C21 121.14(14) . . ?
C11 C12 C13 120.35(15) . . ?
C20 C19 C18 120.29(15) . . ?
C42 C43 C38 121.58(18) . . ?
C41 C42 C43 120.05(19) . . ?
C40 C39 C38 120.87(18) . . ?
C7 C16 C15 119.73(12) . . ?
C3 C16 C15 121.89(12) . . ?
C3 C16 C7 118.37(12) . . ?
C5 C4 C3 122.17(13) . . ?
C28 C27 C26 121.87(15) . . ?
C24 C23 C28 118.82(15) . . ?
C22 C23 C28 119.13(13) . . ?
C22 C23 C24 122.04(15) . . ?
C25 C26 C27 120.30(17) . . ?
C27 C28 C29 122.37(13) . . ?
C23 C28 C29 120.18(13) . . ?
C23 C28 C27 117.42(13) . . ?
C25 C24 C23 121.17(16) . . ?
C8 C7 C16 119.46(13) . . ?
C6 C7 C16 119.55(13) . . ?
C6 C7 C8 120.98(14) . . ?
C7 C8 C9 121.69(14) . . ?
C16 C3 Si1 115.10(10) . . ?
C4 C3 Si1 125.96(11) . . ?
C4 C3 C16 118.91(13) . . ?
C10 C11 C12 120.38(13) . . ?
C23 C22 C21 121.93(13) . . ?
C11 C10 C9 121.04(15) . . ?
C32 C31 Si1 119.18(11) . . ?
C37 C31 Si1 124.21(13) . . ?
C37 C31 C32 116.31(15) . . ?
C34 C32 C31 122.26(16) . . ?
C40 C41 C42 119.58(18) . . ?
C41 C40 C39 120.8(2) . . ?
C5 C6 C7 120.83(14) . . ?
C6 C5 C4 120.16(14) . . ?
C24 C25 C26 120.39(15) . . ?
C35 C34 C32 120.34(18) . . ?
C36 C37 C31 120.5(2) . . ?
C36 C35 C34 119.27(18) . . ?
C35 C36 C37 121.3(2) . . ?


_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 1.260
_oxdiff_exptl_absorpt_empirical_full_min 0.842
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C31 0.1000
C32 0.1000
C34 0.1000
C37 0.1000
C35 0.1000
C36 0.1000

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C31 C32 0.0100
C31 C37 0.0100
C32 C34 0.0100
C34 C35 0.0100
C37 C36 0.0100
C35 C36 0.0100

####################################################################### 
# 
# 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_yt3_077_180322
_database_code_depnum_ccdc_archive 'CCDC 1835395'
_audit_update_record             
;
2018-04-07 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_audit_creation_date             2018-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C H2 Cl2, C40 H26 O Si2'
_chemical_formula_sum            'C41 H28 Cl2 O Si2'
_chemical_formula_weight         663.75
_chemical_oxdiff_formula         C36H24OSi2
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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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                   10.3826(2)
_cell_length_b                   11.6392(2)
_cell_length_c                   14.3255(2)
_cell_angle_alpha                98.550(1)
_cell_angle_beta                 97.125(1)
_cell_angle_gamma                107.149(1)
_cell_volume                     1609.80(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223
_cell_measurement_reflns_used    19691
_cell_measurement_theta_max      72.2830
_cell_measurement_theta_min      3.1670
_exptl_absorpt_coefficient_mu    2.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.3692
_exptl_crystal_description       block
_exptl_crystal_F_000             692.1154
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -1 2 0.1051
6 -4 3 0.0985
4 -7 3 0.0903
-2 -6 1 0.1042
-3 7 -3 0.0226
5 2 1 0.0935
6 -5 2 0.0996
3 -7 2 0.0920
-4 7 -2 0.0185
-5 -2 -1 0.1004
3 -7 1 0.0936
-5 -2 0 0.1040
5 -7 1 0.1047
6 -4 0 0.1163
-3 7 -1 0.1080
5 2 -1 0.1072
6 -4 -1 0.1219
3 -7 0 0.1094
-6 -2 1 0.1059
-3 7 0 0.1128
5 -7 -1 0.1150
7 -3 -2 0.1236
-4 7 1 0.1201
5 -6 -2 0.1303
7 -3 -2 0.1297
-5 6 2 0.1190
-5 -3 1 0.1033
4 -6 -3 0.1237
7 -2 -3 0.1294
-4 7 3 0.1195
5 -6 -4 0.1264
6 -2 -4 0.1265
-4 6 4 0.1194
5 -5 -5 0.1211
6 -1 -5 0.1280
5 -4 -6 0.1227
-6 -2 4 0.1210
-4 5 6 0.1214
4 -4 -6 0.1214
-6 -1 5 0.1251
4 -4 -7 0.1190
-5 -1 6 0.1318
-3 4 7 0.1184
3 -3 -8 0.1169
5 1 -7 0.1296
-3 3 8 0.1100
-4 -4 4 0.1152
2 -2 -8 0.1083
-2 2 8 0.1083
-2 2 9 0.1010
-4 -3 7 0.1210
1 -2 -9 0.1036
-1 1 9 0.1017
0 -1 -9 0.1004
-2 -3 9 0.1064
0 1 9 0.0945
0 1 -9 0.1026
0 2 -9 0.0962
-1 0 -9 0.0947
0 -3 9 0.0971
1 0 9 0.0930
2 -1 9 0.0891
-2 2 -8 0.0823
1 -4 8 0.0894
-3 2 -8 0.0777
1 -4 8 0.0795

_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.111
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
6.0230 -0.6788 2.3539 -0.7771 -0.1371 0.6143
5.7998 -4.1611 3.2188 -0.9717 -0.1718 0.1619
3.8087 -6.8745 3.2381 -0.9020 -0.1597 -0.4011
-1.8944 -6.2534 1.0151 -0.1676 -0.0301 -0.9854
-3.3670 7.1103 -3.1430 0.8632 0.1529 0.4811
5.3215 2.1126 0.8209 -0.4831 -0.1382 0.8646
5.9453 -4.5868 2.3505 -0.9557 -0.2745 0.1059
3.4184 -7.2563 2.3045 -0.8261 -0.2376 -0.5109
-3.5597 7.1994 -2.3261 0.8389 0.2413 0.4878
-4.9999 -1.9999 -1.0002 0.4666 0.1084 -0.8188
2.9998 -7.0004 0.9999 -0.6952 -0.3249 -0.5496
-5.0000 -1.9999 -0.0002 0.4079 0.1999 -0.7989
4.9998 -7.0004 1.0000 -0.8965 -0.4338 -0.3324
5.9998 -4.0003 0.0001 -0.7952 -0.4712 0.1400
-2.9998 7.0004 -0.9999 0.6952 0.3249 0.5496
5.0000 2.0000 -0.9997 -0.3492 -0.2913 0.7790
5.9999 -4.0003 -0.9999 -0.7364 -0.5627 0.1201
2.9998 -7.0004 -0.0001 -0.6364 -0.4164 -0.5695
-6.0000 -1.9999 0.9997 0.4498 0.3458 -0.8876
-2.9998 7.0004 0.0001 0.6364 0.4164 0.5695
4.9998 -7.0004 -1.0000 -0.7791 -0.6167 -0.3722
6.9999 -3.0003 -1.9998 -0.7306 -0.6724 0.3367
-3.9998 7.0004 1.0000 0.6784 0.5623 0.4808
4.9999 -6.0003 -2.0000 -0.6726 -0.6720 -0.2642
6.9999 -3.0003 -1.9998 -0.7306 -0.6724 0.3367
-4.9999 6.0003 2.0000 0.6726 0.6720 0.2642
-5.0000 -3.0000 0.9997 0.3014 0.2552 -0.9069
3.9999 -6.0003 -3.0000 -0.5132 -0.7091 -0.3928
6.9999 -2.0002 -2.9998 -0.6241 -0.7278 0.4447
-3.9999 7.0003 3.0000 0.5609 0.7452 0.5207
4.9999 -6.0003 -3.9999 -0.5551 -0.8550 -0.3041
6.0000 -2.0001 -3.9998 -0.4647 -0.7648 0.3162
-3.9999 6.0002 4.0000 0.4544 0.8005 0.4127
5.0000 -5.0002 -4.9999 -0.4486 -0.9103 -0.1961
6.0000 -1.0001 -4.9997 -0.3582 -0.8201 0.4242
5.0000 -4.0001 -5.9998 -0.3421 -0.9656 -0.0881
-6.0001 -2.0000 3.9997 0.2737 0.6202 -0.8279
-4.0000 5.0001 5.9999 0.2892 0.9473 0.3246
4.0000 -4.0001 -5.9999 -0.2414 -0.9111 -0.1967
-6.0001 -1.0000 4.9997 0.2627 0.7478 -0.6800
4.0001 -4.0001 -6.9999 -0.1827 -1.0026 -0.2166
-5.0001 -1.0001 5.9997 0.1033 0.7848 -0.5515
-3.0001 4.0000 6.9999 0.0820 0.9482 0.3252
3.0001 -3.0000 -7.9999 0.0245 -1.0035 -0.2172
5.0001 1.0001 -6.9997 -0.0446 -0.8763 0.5316
-3.0001 3.0000 7.9999 -0.0245 1.0035 0.2172
-4.0001 -4.0001 3.9997 -0.0232 0.4390 -0.8664
2.0002 -1.9999 -7.9999 0.1729 -0.9129 -0.1979
-2.0002 1.9999 7.9999 -0.1729 0.9129 0.1979
-2.0002 1.9999 8.9999 -0.2316 1.0043 0.2178
-4.0002 -3.0002 6.9997 -0.1517 0.7495 -0.6788
1.0002 -1.9998 -8.9999 0.3323 -0.9499 -0.3265
-1.0002 0.9998 8.9999 -0.3801 0.9138 0.1986
0.0002 -0.9998 -8.9999 0.4808 -0.8593 -0.3072
-2.0003 -3.0003 8.9997 -0.4705 0.8236 -0.4217
-0.0002 0.9998 8.9999 -0.4808 0.8593 0.3072
0.0003 1.0003 -8.9998 0.5763 -0.7870 -0.0513
0.0003 2.0003 -8.9998 0.6241 -0.7509 0.0766
-0.9997 0.0003 -8.9999 0.6292 -0.7687 -0.2879
-0.0003 -3.0004 8.9998 -0.6718 0.7147 -0.2045
0.9997 -0.0003 8.9999 -0.6292 0.7687 0.2879
1.9997 -1.0004 8.9999 -0.7777 0.6781 0.2686
-1.9997 2.0004 -7.9999 0.7667 -0.5505 -0.1207
0.9997 -4.0004 7.9998 -0.7616 0.5327 -0.2437
-2.9997 2.0004 -7.9999 0.8674 -0.4961 -0.2294
0.9997 -4.0004 7.9998 -0.7616 0.5327 -0.2437

_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0294
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30926
_diffrn_reflns_theta_full        72.8200
_diffrn_reflns_theta_max         72.82
_diffrn_reflns_theta_min         3.17
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9807
_diffrn_measured_fraction_theta_max 0.9807
_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     20.00  80.00   0.50    0.63    --   -8.60  77.00  60.00  120
  2  ω    -51.00  32.00   0.50    0.63    --   -8.60  82.00 -30.00  166
  3  ω    -48.00  -5.00   0.50    0.63    --   -8.60  77.00  60.00   86
  4  ω    -83.00 -34.00   0.50    0.63    --   -8.60 -57.00  90.00   98
  5  ω    -75.00 -49.00   0.50    0.63    --    8.60 -57.00 -30.00   52
  6  ω    -29.00  48.00   0.50    0.63    --    8.60 -38.00-150.00  154
  7  ω     34.00  66.00   0.50    0.63    --    8.60  57.00  30.00   64
  8  ω    -33.00  98.00   0.50    0.63    --    8.60  82.00-120.00  262
  9  ω    -34.00  19.00   0.50    0.63    --    8.60 -57.00  90.00  106
 10  ω     32.00  58.00   0.50    0.63    --    8.60  82.00 120.00   52
 11  ω     32.00  88.00   0.50    0.63    --    8.60  38.00-120.00  112
 12  ω    -80.00 -34.00   0.50    0.63    --    8.60 -38.00-150.00   92
 13  ω    -16.00   9.00   0.50    0.63    --    8.60  57.00  30.00   50
 14  ω    -17.00  35.00   0.50    0.63    --    8.60  38.00  60.00  104
 15  ω    -20.00  14.00   0.50    0.63    --    8.60 -57.00 -30.00   68
 16  ω    -13.00  65.00   0.50    0.63    --    8.60  82.00   0.00  156
 17  ω    -29.00   0.00   0.50    0.63    --    8.60  38.00-120.00   58
 18  ω    -24.00  11.00   0.50    0.63    --    8.60  82.00 120.00   70
 19  ω    -34.00  64.00   0.50    0.63    --   32.00 -65.00 172.07  196
 20  ω    153.00 188.00   0.50    2.51    --  100.10  82.00 120.00   70
 21  ω     65.00 105.00   0.50    2.51    --  100.10  45.00   0.00   80
 22  ω     58.00  89.00   0.50    2.51    --  100.10  82.00 120.00   62
 23  ω     65.00 107.00   0.50    2.51    --  100.10  45.00 -30.00   84
 24  ω    140.00 166.00   0.50    2.51    --  100.10  82.00-150.00   52
 25  ω    135.00 189.00   0.50    2.51    --  100.10  45.00 -60.00  108
 26  ω    128.00 185.00   0.50    2.51    --  100.10  45.00 -30.00  114
 27  ω    136.00 188.00   0.50    2.51    --  100.10  45.00  90.00  104
 28  ω    124.00 188.00   0.50    2.51    --  100.10  45.00   0.00  128
 29  ω     65.00 102.00   0.50    2.51    --  100.10  45.00 150.00   74
 30  ω    132.00 189.00   0.50    2.51    --  100.10  45.00 150.00  114
 31  ω     59.00  85.00   0.50    2.51    --  100.10  82.00-150.00   52
 32  ω    148.00 174.00   0.50    2.51    --  100.10  82.00 -60.00   52
 33  ω     98.00 124.00   0.50    2.51    --  100.10  82.00  30.00   52
 34  ω     66.00 104.00   0.50    2.51    --  100.10  45.00  90.00   76
 35  ω    157.00 189.00   0.50    2.51    --  100.10  82.00-180.00   64
 36  ω     58.00  91.00   0.50    2.51    --  100.10  82.00  60.00   66
 37  ω     58.00  92.00   0.50    2.51    --  100.10  82.00-180.00   68
 38  ω     58.00  90.00   0.50    2.51    --  100.10  82.00 -30.00   64
 39  ω    131.00 187.00   0.50    2.51    --  100.10  45.00-180.00  112
 40  ω    141.00 167.00   0.50    2.51    --  100.10  82.00-120.00   52
 41  ω    156.00 188.00   0.50    2.51    --  100.10  82.00 -30.00   64
 42  ω     58.00  83.00   0.50    2.51    --  100.10  82.00 -60.00   50
 43  ω     67.00 110.00   0.50    2.51    --  100.10  45.00-150.00   86
 44  ω    124.00 189.00   0.50    2.51    --  100.10  45.00-150.00  130
 45  ω     65.00  97.00   0.50    2.51    --  100.10  45.00 -90.00   64
 46  ω    135.00 189.00   0.50    2.51    --  100.10  45.00 -90.00  108
 47  ω     61.00  89.00   0.50    2.51    --  100.10  77.00 -60.00   56
 48  ω     66.00 117.00   0.50    2.51    --  100.10  45.00 -60.00  102
 49  ω     65.00 108.00   0.50    2.51    --  100.10  45.00-180.00   86
 50  ω     65.00 108.00   0.50    2.51    --  100.10  45.00 120.00   86
 51  ω    126.00 181.00   0.50    2.51    --  100.10  45.00 120.00  110
 52  ω     62.00 131.00   0.50    2.51    --  100.10 -82.00 120.00  138
 53  ω     58.00  91.00   0.50    2.51    --  100.10  82.00   0.00   66
 54  ω     58.00  90.00   0.50    2.51    --  100.10  82.00  90.00   64
 55  ω     78.00 126.00   0.50    2.51    --  100.10 -82.00-120.00   96
 56  ω    132.00 189.00   0.50    2.51    --  100.10  45.00  60.00  114
 57  ω     57.00 128.00   0.50    2.51    --  100.10 -82.00  30.00  142
 58  ω     58.00  84.00   0.50    2.51    --  100.10  82.00-120.00   52
 59  ω     61.00  92.00   0.50    2.51    --  100.10  77.00-150.00   62
 60  ω     61.00  91.00   0.50    2.51    --  100.10  77.00-120.00   60
 61  ω     65.00 104.00   0.50    2.51    --  100.10  45.00  60.00   78
 62  ω    124.00 178.00   0.50    2.51    --  100.10  45.00-120.00  108
 63  ω    164.00 189.00   0.50    2.51    --  100.10  77.00 -90.00   50
 64  ω     61.00  89.00   0.50    2.51    --  100.10  77.00  30.00   56
 65  ω    128.00 189.00   0.50    2.51    --  100.10  45.00  30.00  122
 66  ω     66.00 101.00   0.50    2.51    --  100.10  45.00-120.00   70
 67  ω     61.00  86.00   0.50    2.51    --  100.10  77.00 120.00   50
 68  ω     37.00 118.00   0.50    2.51    --  100.10 -82.00 -30.00  162
 69  ω     66.00  97.00   0.50    2.51    --  100.10  45.00  30.00   62
 70  ω     61.00  91.00   0.50    2.51    --  100.10  77.00 -90.00   60
 71  ω     60.00 137.00   0.50    2.51    --  100.10 -82.00-180.00  154
 72  ω     42.00  72.00   0.50    2.51    --  100.10 -82.00-120.00   60
 73  ω     58.00  92.00   0.50    2.51    --  100.10  82.00 150.00   68
 74  ω     33.00  58.00   0.50    2.51    --  100.10 -82.00 120.00   50
 75  ω    160.00 186.00   0.50    2.51    --  100.10  82.00  30.00   52
 76  ω     59.00  84.00   0.50    2.51    --  100.10  82.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: 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      -0.1006811000
_diffrn_orient_matrix_UB_12      0.0477693000
_diffrn_orient_matrix_UB_13      -0.0587295000
_diffrn_orient_matrix_UB_21      -0.0544398000
_diffrn_orient_matrix_UB_22      0.0361507000
_diffrn_orient_matrix_UB_23      0.0914637000
_diffrn_orient_matrix_UB_31      0.1086204000
_diffrn_orient_matrix_UB_32      0.1279061000
_diffrn_orient_matrix_UB_33      0.0199241000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5829
_reflns_number_total             6285
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.2608
_refine_diff_density_min         -0.5640
_refine_diff_density_rms         0.0760
_refine_ls_d_res_high            0.8069
_refine_ls_d_res_low             13.9409
_refine_ls_goodness_of_fit_ref   1.0346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.0346
_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)+(0.0608P)²+0.6189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1080
_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:
 C44(H44a,H44b)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C27(H27), C20(H20), C18(H18), C4(H4), C13(H13), C22(H22), C32(H32),
 C38(H38), C36(H36), C19(H19), C26(H26), C25(H25), C40(H40), C41(H41), C24(H24),
  C8(H8), C12(H12), C6(H6), C10(H10), C5(H5), C33(H33), C39(H39), C11(H11),
 C34(H34), C35(H35)
;
_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
Cl46 Cl -0.11320(9) 0.69533(7) 0.45776(6) 0.0883(2) Uani 1.000000 .
Cl45 Cl 0.02420(7) 0.61909(7) 0.61354(5) 0.0753(2) Uani 1.000000 .
C44 C -0.1320(2) 0.6042(2) 0.54270(18) 0.0559(5) Uani 1.000000 .
H44a H -0.1922(2) 0.6258(2) 0.58377(18) 0.0671(6) Uiso 1.000000 R
H44b H -0.1749(2) 0.5192(2) 0.51075(18) 0.0671(6) Uiso 1.000000 R
Si2 Si 0.35735(4) 0.64983(3) 0.79503(3) 0.02108(11) Uani 1.000000 .
Si1 Si 0.44299(4) 0.75295(4) 0.64430(3) 0.02160(11) Uani 1.000000 .
O43 O 0.33969(10) 0.63585(9) 0.67797(7) 0.0235(2) Uani 1.000000 .
C17 C 0.53580(15) 0.64680(13) 0.83048(10) 0.0233(3) Uani 1.000000 .
C18 C 0.56719(16) 0.58948(15) 0.90331(11) 0.0299(3) Uani 1.000000 .
H18 H 0.49622(16) 0.54325(15) 0.92929(11) 0.0359(4) Uiso 1.000000 R
C19 C 0.70394(17) 0.59815(17) 0.94041(12) 0.0353(4) Uani 1.000000 .
H19 H 0.72145(17) 0.55703(17) 0.98897(12) 0.0423(4) Uiso 1.000000 R
C20 C 0.80810(16) 0.66661(16) 0.90449(11) 0.0321(3) Uani 1.000000 .
H20 H 0.89770(16) 0.67422(16) 0.93009(11) 0.0385(4) Uiso 1.000000 R
C21 C 0.78351(15) 0.72771(14) 0.82784(10) 0.0259(3) Uani 1.000000 .
C22 C 0.89327(15) 0.80025(16) 0.79406(11) 0.0307(3) Uani 1.000000 .
H22 H 0.98192(15) 0.80563(16) 0.82020(11) 0.0368(4) Uiso 1.000000 R
C23 C 0.87386(15) 0.86489(15) 0.72224(11) 0.0285(3) Uani 1.000000 .
C24 C 0.98764(17) 0.94227(17) 0.69096(13) 0.0373(4) Uani 1.000000 .
H24 H 1.07606(17) 0.94776(17) 0.71776(13) 0.0448(5) Uiso 1.000000 R
C25 C 0.96913(18) 1.00794(17) 0.62284(13) 0.0389(4) Uani 1.000000 .
H25 H 1.04438(18) 1.05890(17) 0.60376(13) 0.0467(5) Uiso 1.000000 R
C26 C 0.83446(18) 0.99862(16) 0.58074(12) 0.0360(4) Uani 1.000000 .
H26 H 0.82195(18) 1.04451(16) 0.53454(12) 0.0432(4) Uiso 1.000000 R
C27 C 0.72348(16) 0.92345(15) 0.60709(11) 0.0298(3) Uani 1.000000 .
H27 H 0.63636(16) 0.91801(15) 0.57752(11) 0.0357(4) Uiso 1.000000 R
C28 C 0.73667(15) 0.85230(13) 0.67909(10) 0.0239(3) Uani 1.000000 .
C29 C 0.62201(14) 0.77465(13) 0.70853(10) 0.0218(3) Uani 1.000000 .
C30 C 0.64471(14) 0.71564(13) 0.78657(10) 0.0216(3) Uani 1.000000 .
C3 C 0.39025(15) 0.88641(14) 0.69250(11) 0.0262(3) Uani 1.000000 .
C16 C 0.35745(14) 0.89821(13) 0.78851(11) 0.0253(3) Uani 1.000000 .
C15 C 0.34892(14) 0.80662(13) 0.84550(11) 0.0246(3) Uani 1.000000 .
C37 C 0.22224(15) 0.51914(14) 0.82108(10) 0.0242(3) Uani 1.000000 .
C38 C 0.22795(17) 0.40037(15) 0.79517(12) 0.0328(3) Uani 1.000000 .
H38 H 0.30220(17) 0.38885(15) 0.76944(12) 0.0393(4) Uiso 1.000000 R
C39 C 0.12493(19) 0.29967(16) 0.80719(15) 0.0404(4) Uani 1.000000 .
H39 H 0.12977(19) 0.22121(16) 0.78871(15) 0.0485(5) Uiso 1.000000 R
C40 C 0.01509(17) 0.31527(17) 0.84649(14) 0.0393(4) Uani 1.000000 .
H40 H -0.05291(17) 0.24760(17) 0.85598(14) 0.0471(5) Uiso 1.000000 R
C41 C 0.00627(17) 0.43119(18) 0.87166(13) 0.0381(4) Uani 1.000000 .
H41 H -0.06829(17) 0.44179(18) 0.89746(13) 0.0457(5) Uiso 1.000000 R
C42 C 0.10836(16) 0.53195(15) 0.85859(12) 0.0317(3) Uani 1.000000 .
H42 H 0.10089(16) 0.60977(15) 0.87513(12) 0.0380(4) Uiso 1.000000 R
C31 C 0.41850(16) 0.71045(14) 0.51143(10) 0.0275(3) Uani 1.000000 .
C36 C 0.3058(2) 0.72068(18) 0.45320(13) 0.0408(4) Uani 1.000000 .
H36 H 0.2518(2) 0.76355(18) 0.47938(13) 0.0490(5) Uiso 1.000000 R
C35 C 0.2736(2) 0.6668(2) 0.35577(14) 0.0557(6) Uani 1.000000 .
H35 H 0.1987(2) 0.6745(2) 0.31735(14) 0.0669(7) Uiso 1.000000 R
C34 C 0.3525(3) 0.60251(19) 0.31636(13) 0.0537(5) Uani 1.000000 .
H34 H 0.3302(3) 0.56619(19) 0.25161(13) 0.0644(7) Uiso 1.000000 R
C33 C 0.4645(2) 0.59195(18) 0.37294(13) 0.0457(5) Uani 1.000000 .
H33 H 0.5178(2) 0.54850(18) 0.34648(13) 0.0549(5) Uiso 1.000000 R
C32 C 0.49728(18) 0.64624(16) 0.46909(12) 0.0346(4) Uani 1.000000 .
H32 H 0.57377(18) 0.63978(16) 0.50648(12) 0.0416(4) Uiso 1.000000 R
C14 C 0.33499(15) 0.83397(14) 0.94284(11) 0.0284(3) Uani 1.000000 .
C4 C 0.39711(16) 0.98033(15) 0.64325(13) 0.0331(3) Uani 1.000000 .
H4 H 0.41661(16) 0.97111(15) 0.58146(13) 0.0397(4) Uiso 1.000000 R
C5 C 0.37551(18) 1.09076(16) 0.68333(14) 0.0399(4) Uani 1.000000 .
H5 H 0.37866(18) 1.15173(16) 0.64762(14) 0.0479(5) Uiso 1.000000 R
C6 C 0.35041(17) 1.10640(15) 0.77361(15) 0.0389(4) Uani 1.000000 .
H6 H 0.33953(17) 1.18004(15) 0.80042(15) 0.0467(5) Uiso 1.000000 R
C7 C 0.34003(15) 1.01274(14) 0.82940(13) 0.0312(3) Uani 1.000000 .
C8 C 0.31644(17) 1.03251(16) 0.92280(14) 0.0375(4) Uani 1.000000 .
H8 H 0.30087(17) 1.10501(16) 0.94688(14) 0.0450(5) Uiso 1.000000 R
C9 C 0.31534(16) 0.94765(15) 0.98130(12) 0.0333(3) Uani 1.000000 .
C10 C 0.30049(18) 0.97200(18) 1.07980(14) 0.0434(4) Uani 1.000000 .
H10 H 0.28493(18) 1.04440(18) 1.10416(14) 0.0521(5) Uiso 1.000000 R
C11 C 0.30859(18) 0.89218(19) 1.13803(13) 0.0440(4) Uani 1.000000 .
H11 H 0.29916(18) 0.91003(19) 1.20180(13) 0.0528(5) Uiso 1.000000 R
C12 C 0.33142(17) 0.78151(18) 1.10181(12) 0.0390(4) Uani 1.000000 .
H12 H 0.33852(17) 0.72732(18) 1.14228(12) 0.0468(5) Uiso 1.000000 R
C13 C 0.34314(16) 0.75346(16) 1.00813(11) 0.0321(3) Uani 1.000000 .
H13 H 0.35689(16) 0.67952(16) 0.98587(11) 0.0385(4) Uiso 1.000000 R


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
Cl46 C44 1.722(2) . ?
Cl45 C44 1.750(2) . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
Si2 O43 1.6424(10) . ?
Si2 C17 1.8715(15) . ?
Si2 C15 1.8917(15) . ?
Si2 C37 1.8604(15) . ?
Si1 O43 1.6438(10) . ?
Si1 C29 1.8960(14) . ?
Si1 C3 1.8618(16) . ?
Si1 C31 1.8597(15) . ?
C17 C18 1.375(2) . ?
C17 C30 1.4521(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.422(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.349(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.431(2) . ?
C21 C22 1.392(2) . ?
C21 C30 1.446(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(2) . ?
C23 C24 1.425(2) . ?
C23 C28 1.437(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.355(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.419(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.433(2) . ?
C28 C29 1.4196(19) . ?
C29 C30 1.4268(19) . ?
C3 C16 1.454(2) . ?
C3 C4 1.376(2) . ?
C16 C15 1.425(2) . ?
C16 C7 1.445(2) . ?
C15 C14 1.418(2) . ?
C37 C38 1.398(2) . ?
C37 C42 1.395(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(2) . ?
C42 H42 0.9300 . ?
C31 C36 1.396(2) . ?
C31 C32 1.394(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.398(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(2) . ?
C32 H32 0.9300 . ?
C14 C9 1.437(2) . ?
C14 C13 1.431(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.419(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.347(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.432(2) . ?
C7 C8 1.388(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C9 C10 1.434(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.362(2) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl45 C44 Cl46 112.65(13) . . ?
H44a C44 Cl46 109.06(9) . . ?
H44a C44 Cl45 109.06(9) . . ?
H44b C44 Cl46 109.06(9) . . ?
H44b C44 Cl45 109.06(9) . . ?
H44b C44 H44a 107.8 . . ?
C17 Si2 O43 103.13(6) . . ?
C15 Si2 O43 107.38(6) . . ?
C15 Si2 C17 108.99(6) . . ?
C37 Si2 O43 107.61(6) . . ?
C37 Si2 C17 114.07(6) . . ?
C37 Si2 C15 114.79(6) . . ?
C29 Si1 O43 106.55(6) . . ?
C3 Si1 O43 104.62(6) . . ?
C3 Si1 C29 108.77(6) . . ?
C31 Si1 O43 105.52(6) . . ?
C31 Si1 C29 114.31(7) . . ?
C31 Si1 C3 116.11(7) . . ?
Si1 O43 Si2 113.02(6) . . ?
C18 C17 Si2 120.88(11) . . ?
C30 C17 Si2 119.33(10) . . ?
C30 C17 C18 119.54(13) . . ?
H18 C18 C17 118.73(9) . . ?
C19 C18 C17 122.54(14) . . ?
C19 C18 H18 118.73(9) . . ?
H19 C19 C18 120.32(9) . . ?
C20 C19 C18 119.36(14) . . ?
C20 C19 H19 120.32(9) . . ?
H20 C20 C19 119.32(9) . . ?
C21 C20 C19 121.35(14) . . ?
C21 C20 H20 119.32(9) . . ?
C22 C21 C20 119.97(14) . . ?
C30 C21 C20 119.97(13) . . ?
C30 C21 C22 120.05(13) . . ?
H22 C22 C21 119.14(9) . . ?
C23 C22 C21 121.72(14) . . ?
C23 C22 H22 119.14(9) . . ?
C24 C23 C22 120.95(14) . . ?
C28 C23 C22 119.04(13) . . ?
C28 C23 C24 120.01(14) . . ?
H24 C24 C23 119.45(9) . . ?
C25 C24 C23 121.10(15) . . ?
C25 C24 H24 119.45(10) . . ?
H25 C25 C24 120.15(10) . . ?
C26 C25 C24 119.71(15) . . ?
C26 C25 H25 120.15(9) . . ?
H26 C26 C25 119.59(9) . . ?
C27 C26 C25 120.81(15) . . ?
C27 C26 H26 119.59(10) . . ?
H27 C27 C26 119.01(10) . . ?
C28 C27 C26 121.98(15) . . ?
C28 C27 H27 119.01(9) . . ?
C27 C28 C23 116.36(13) . . ?
C29 C28 C23 120.84(13) . . ?
C29 C28 C27 122.79(13) . . ?
C28 C29 Si1 119.43(10) . . ?
C30 C29 Si1 121.64(10) . . ?
C30 C29 C28 118.92(12) . . ?
C21 C30 C17 117.06(12) . . ?
C29 C30 C17 123.71(12) . . ?
C29 C30 C21 119.19(12) . . ?
C16 C3 Si1 119.14(10) . . ?
C4 C3 Si1 120.82(12) . . ?
C4 C3 C16 119.61(14) . . ?
C15 C16 C3 123.84(13) . . ?
C7 C16 C3 117.26(13) . . ?
C7 C16 C15 118.81(14) . . ?
C16 C15 Si2 121.71(11) . . ?
C14 C15 Si2 119.06(11) . . ?
C14 C15 C16 119.23(14) . . ?
C38 C37 Si2 119.02(11) . . ?
C42 C37 Si2 123.30(12) . . ?
C42 C37 C38 117.48(14) . . ?
H38 C38 C37 119.47(9) . . ?
C39 C38 C37 121.06(15) . . ?
C39 C38 H38 119.47(10) . . ?
H39 C39 C38 119.90(10) . . ?
C40 C39 C38 120.20(16) . . ?
C40 C39 H39 119.90(10) . . ?
H40 C40 C39 120.06(10) . . ?
C41 C40 C39 119.88(16) . . ?
C41 C40 H40 120.06(10) . . ?
H41 C41 C40 120.00(10) . . ?
C42 C41 C40 120.01(15) . . ?
C42 C41 H41 120.00(10) . . ?
C41 C42 C37 121.35(15) . . ?
H42 C42 C37 119.33(9) . . ?
H42 C42 C41 119.33(10) . . ?
C36 C31 Si1 120.93(13) . . ?
C32 C31 Si1 120.02(11) . . ?
C32 C31 C36 117.94(15) . . ?
H36 C36 C31 119.83(10) . . ?
C35 C36 C31 120.35(18) . . ?
C35 C36 H36 119.83(13) . . ?
H35 C35 C36 119.85(13) . . ?
C34 C35 C36 120.29(19) . . ?
C34 C35 H35 119.85(11) . . ?
H34 C34 C35 119.98(11) . . ?
C33 C34 C35 120.03(17) . . ?
C33 C34 H34 119.98(12) . . ?
H33 C33 C34 120.14(12) . . ?
C32 C33 C34 119.72(19) . . ?
C32 C33 H33 120.14(12) . . ?
C33 C32 C31 121.65(17) . . ?
H32 C32 C31 119.17(9) . . ?
H32 C32 C33 119.17(12) . . ?
C9 C14 C15 120.64(15) . . ?
C13 C14 C15 122.75(14) . . ?
C13 C14 C9 116.58(14) . . ?
H4 C4 C3 118.81(10) . . ?
C5 C4 C3 122.38(16) . . ?
C5 C4 H4 118.81(10) . . ?
H5 C5 C4 120.32(10) . . ?
C6 C5 C4 119.36(15) . . ?
C6 C5 H5 120.32(10) . . ?
H6 C6 C5 119.10(10) . . ?
C7 C6 C5 121.80(16) . . ?
C7 C6 H6 119.10(10) . . ?
C6 C7 C16 119.50(15) . . ?
C8 C7 C16 120.10(15) . . ?
C8 C7 C6 120.39(15) . . ?
H8 C8 C7 118.96(10) . . ?
C9 C8 C7 122.08(15) . . ?
C9 C8 H8 118.96(10) . . ?
C8 C9 C14 118.81(15) . . ?
C10 C9 C14 119.23(16) . . ?
C10 C9 C8 121.91(16) . . ?
H10 C10 C9 119.24(11) . . ?
C11 C10 C9 121.51(17) . . ?
C11 C10 H10 119.24(11) . . ?
H11 C11 C10 120.09(11) . . ?
C12 C11 C10 119.83(16) . . ?
C12 C11 H11 120.09(11) . . ?
H12 C12 C11 119.70(11) . . ?
C13 C12 C11 120.60(18) . . ?
C13 C12 H12 119.70(12) . . ?
C12 C13 C14 122.21(17) . . ?
H13 C13 C14 118.90(9) . . ?
H13 C13 C12 118.90(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.165
_oxdiff_exptl_absorpt_empirical_full_min 0.428
####################################################################### 
# 
# 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_yt2_119_180117
_database_code_depnum_ccdc_archive 'CCDC 1836377'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_audit_creation_date             2018-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C48 H42 Si2'
_chemical_formula_sum            'C48 H42 Si2'
_chemical_formula_weight         675.04
_chemical_oxdiff_formula         C48H42Si2
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'

_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                   10.0656(1)
_cell_length_b                   11.6376(1)
_cell_length_c                   17.0207(1)
_cell_angle_alpha                81.018(1)
_cell_angle_beta                 82.595(1)
_cell_angle_gamma                71.977(1)
_cell_volume                     1865.81(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223
_cell_measurement_reflns_used    18829
_cell_measurement_theta_max      72.2010
_cell_measurement_theta_min      4.0180
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.2015
_exptl_crystal_description       block
_exptl_crystal_F_000             718.7782
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -2 8 0.0685
2 6 8 0.0445
-2 4 -6 0.0769
-3 -4 -10 0.0461
-1 -7 -5 0.0346
3 -1 9 0.0692
1 6 7 0.0451
-2 5 -4 0.0726
-1 -7 -5 0.0364
-3 -5 -10 0.0596
-3 -3 -10 0.0586
0 -7 -6 0.0616
-2 -5 -9 0.0589
2 5 9 0.0609
-1 7 2 0.0654
1 6 8 0.0642
-2 -4 -10 0.0580
1 -6 -5 0.0646
-1 -4 -10 0.0644
-1 6 4 0.0638
1 5 10 0.0638
1 -6 -5 0.0633

_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.088
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
3.1763 -2.0909 8.2352 -0.0543 -0.0092 0.9985
2.4838 6.0780 7.7968 -0.9559 -0.1689 0.2401
-2.4599 4.2893 -5.9080 -0.2741 -0.0489 -0.9605
-3.3249 -3.8375 -9.6805 0.7706 0.1360 -0.6227
-1.2854 -7.1779 -4.7442 0.9723 0.1720 0.1585
3.2363 -1.3904 8.8482 -0.1525 -0.0432 0.9874
1.4488 6.4230 7.1293 -0.9583 -0.2752 0.0772
-2.0806 5.4268 -3.6503 -0.4746 -0.1369 -0.8695
-0.7355 -6.9309 -5.2695 0.9501 0.2730 0.1508
-3.0011 -4.9995 -9.9993 0.9060 0.2105 -0.5208
-3.0008 -2.9995 -9.9994 0.6793 0.1883 -0.6845
-0.0013 -7.0002 -5.9999 0.9666 0.4140 0.1714
-2.0011 -4.9998 -8.9995 0.8602 0.2896 -0.3670
2.0011 4.9998 8.9995 -0.8602 -0.2896 0.3670
-0.9989 7.0003 2.0000 -0.8343 -0.3249 -0.5261
1.0012 6.0000 7.9997 -0.9278 -0.3798 0.1313
-2.0010 -3.9998 -9.9996 0.7757 0.3346 -0.5158
0.9989 -6.0005 -5.0001 0.8075 0.4820 0.2433
-1.0010 -4.0001 -9.9998 0.7588 0.4698 -0.4290
-0.9990 6.0004 4.0001 -0.7786 -0.4260 -0.3103
1.0012 5.0001 9.9997 -0.8722 -0.4809 0.3471
0.9989 -6.0005 -5.0001 0.8075 0.4820 0.2433

_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0209
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39816
_diffrn_reflns_theta_full        72.6592
_diffrn_reflns_theta_max         72.66
_diffrn_reflns_theta_min         4.03
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9823
_diffrn_measured_fraction_theta_max 0.9813
_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     -6.00  38.00   0.50    2.12    --    8.60 -57.00  -7.00   88
  2  ω    -55.00 -30.00   0.50    2.12    --    8.60 -57.00  -7.00   50
  3  ω     14.00  40.00   0.50    2.12    --    8.60  57.00 133.00   52
  4  ω    146.00 186.00   0.50    8.49    --  100.10  57.00 133.00   80
  5  ω     53.00 106.00   0.50    8.49    --  100.10 -57.00  -7.00  106
  6  ω     70.00  96.00   0.50    8.49    --  100.10  57.00 133.00   52
  7  ω    -18.00   8.00   0.50    2.12    --   -8.60  57.00 133.00   52
  8  ω     23.00  49.00   0.50    2.12    --   -8.60  57.00 133.00   52
  9  ω    -97.00 -57.00   0.50    2.12    --   -8.60 -57.00 120.00   80
 10  ω    -40.00  19.00   0.50    2.12    --   -8.60 -57.00 120.00  118
 11  ω    -62.00 -10.00   0.50    2.12    --   -8.60 -57.00  -7.00  104
 12  ω    -77.00  51.00   0.50    2.12    --    8.60 -82.00 -30.00  256
 13  ω      0.00  66.00   0.50    2.12    --    8.60  82.00 120.00  132
 14  ω     30.00  56.00   0.50    2.12    --    8.60  77.00  90.00   52
 15  ω    -26.00  95.00   0.50    2.12    --    8.60  19.00 -90.00  242
 16  ω    -15.00  97.00   0.50    2.12    --    8.60  38.00 -30.00  224
 17  ω     25.00  51.00   0.50    2.12    --    8.60  57.00  90.00   52
 18  ω    -30.00  21.00   0.50    2.12    --    8.60  77.00  90.00  102
 19  ω    -17.00   9.00   0.50    2.12    --    8.60  57.00  90.00   52
 20  ω    -81.00  45.00   0.50    2.12    --    8.60 -77.00-120.00  252
 21  ω    -55.00  65.00   0.50    2.12    --   32.00 -66.00 108.08  240
 22  ω    112.00 183.00   0.50    8.49    --  100.10  82.00 150.00  142
 23  ω     58.00  83.00   0.50    8.49    --  100.10  82.00 150.00   50
 24  ω     59.00  86.00   0.50    8.49    --  100.10  82.00-180.00   54
 25  ω     54.00 142.00   0.50    8.49    --  100.10 -82.00-150.00  176
 26  ω     17.00 141.00   0.50    8.49    --  100.10 -82.00  90.00  248
 27  ω     58.00  86.00   0.50    8.49    --  100.10  82.00-120.00   56
 28  ω    135.00 189.00   0.50    8.49    --  100.10  82.00  60.00  108
 29  ω     69.00 137.00   0.50    8.49    --  100.10  61.00 -60.00  136
 30  ω     65.00 101.00   0.50    8.49    --  100.10  45.00  90.00   72
 31  ω    126.00 172.00   0.50    8.49    --  100.10  45.00  90.00   92
 32  ω     61.00  87.00   0.50    8.49    --  100.10  77.00  30.00   52
 33  ω     64.00 141.00   0.50    8.49    --  100.10 -82.00 -90.00  154
 34  ω     58.00  90.00   0.50    8.49    --  100.10  82.00  90.00   64
 35  ω     95.00 120.00   0.50    8.49    --  100.10  82.00  90.00   50
 36  ω    144.00 184.00   0.50    8.49    --  100.10  82.00  90.00   80
 37  ω    103.00 185.00   0.50    8.49    --  100.10  82.00 120.00  164
 38  ω     61.00  86.00   0.50    8.49    --  100.10  77.00-150.00   50
 39  ω     58.00  83.00   0.50    8.49    --  100.10  82.00 120.00   50
 40  ω    150.00 176.00   0.50    8.49    --  100.10  82.00 -30.00   52
 41  ω     60.00  86.00   0.50    8.49    --  100.10  82.00 -30.00   52
 42  ω     61.00  87.00   0.50    8.49    --  100.10  77.00   0.00   52
 43  ω     58.00  89.00   0.50    8.49    --  100.10  82.00  60.00   62
 44  ω     65.00 188.00   0.50    8.49    --  100.10  45.00  30.00  246
 45  ω     65.00  98.00   0.50    8.49    --  100.10  45.00 120.00   66
 46  ω    141.00 166.00   0.50    8.49    --  100.10  45.00 120.00   50
 47  ω     58.00  85.00   0.50    8.49    --  100.10  82.00-150.00   54
 48  ω    140.00 187.00   0.50    8.49    --  100.10  45.00 -90.00   94
 49  ω     65.00  91.00   0.50    8.49    --  100.10  45.00 -90.00   52
 50  ω     65.00 100.00   0.50    8.49    --  100.10  45.00 150.00   70
 51  ω     61.00  86.00   0.50    8.49    --  100.10  77.00-180.00   50
 52  ω     61.00  95.00   0.50    8.49    --  100.10  77.00 -30.00   68
 53  ω    115.00 189.00   0.50    8.49    --  100.10  45.00  60.00  148
 54  ω    142.00 189.00   0.50    8.49    --  100.10  61.00 -60.00   94
 55  ω     65.00 188.00   0.50    8.49    --  100.10  45.00 -60.00  246
 56  ω     61.00  91.00   0.50    8.49    --  100.10  77.00 150.00   60
 57  ω     58.00  94.00   0.50    8.49    --  100.10  82.00  30.00   72
 58  ω     58.00  87.00   0.50    8.49    --  100.10  82.00   0.00   58
 59  ω     66.00 189.00   0.50    8.49    --  100.10  45.00-150.00  246
 60  ω    160.00 185.00   0.50    8.49    --  100.10  77.00  30.00   50
 61  ω     39.00  71.00   0.50    8.49    --  100.10 -82.00 120.00   64
 62  ω     74.00 136.00   0.50    8.49    --  100.10 -82.00 120.00  124
 63  ω     65.00  96.00   0.50    8.49    --  100.10  45.00  60.00   62
 64  ω     60.00 142.00   0.50    8.49    --  100.10 -82.00  30.00  164
 65  ω     29.00  54.00   0.50    8.49    --  100.10 -82.00  30.00   50
 66  ω     66.00 170.00   0.50    8.49    --  100.10  45.00-120.00  208
 67  ω     69.00 108.00   0.50    8.49    --  100.10  61.00 150.00   78
 68  ω    130.00 155.00   0.50    8.49    --  100.10  61.00 150.00   50
 69  ω     58.00  84.00   0.50    8.49    --  100.10  82.00 -60.00   52
 70  ω     58.00  84.00   0.50    8.49    --  100.10  82.00 -90.00   52
 71  ω    108.00 133.00   0.50    8.49    --  100.10  82.00-180.00   50
 72  ω     65.00 189.00   0.50    8.49    --  100.10  45.00   0.00  248
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: 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      -0.0169376000
_diffrn_orient_matrix_UB_12      -0.1133535000
_diffrn_orient_matrix_UB_13      -0.0288471000
_diffrn_orient_matrix_UB_21      0.1351647000
_diffrn_orient_matrix_UB_22      -0.0111108000
_diffrn_orient_matrix_UB_23      -0.0560652000
_diffrn_orient_matrix_UB_31      0.0868378000
_diffrn_orient_matrix_UB_32      -0.0818879000
_diffrn_orient_matrix_UB_33      0.0669609000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6493
_reflns_number_total             7287
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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         0.4677
_refine_diff_density_min         -0.2963
_refine_diff_density_rms         0.0440
_refine_ls_d_res_high            0.8076
_refine_ls_d_res_low             10.9822
_refine_ls_goodness_of_fit_ref   1.0351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7287
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.0261
_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)+(0.0726P)²+0.6778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1325
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C6ba \\sim C3ba \\sim C4ba \\sim C5ba: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C48 \\sim C9ba \\sim C45 \\sim C7ba \\sim C47 \\sim C8ba \\sim C30: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6ba) \\sim Ueq, Uanis(C5ba) \\sim Ueq, Uanis(C4ba) \\sim Ueq,
Uanis(C3ba) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C9ba) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C7ba) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C8ba) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C30) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: C9ba(0.25) H9ba(0.25) H9bb(0.25) H9bc(0.25) C7ba(0.25) H7ba(0.25)
 H7bb(0.25) H7bc(0.25) C8ba(0.25) H8ba(0.25) H8bb(0.25) H8bc(0.25) C47(0.75)
 H47a(0.75) H47b(0.75) H47c(0.75) C48(0.75) H48a(0.75) H48b(0.75) H48c(0.75)
 C45(0.75) H45a(0.75) H45b(0.75) H45c(0.75) H9ba(0.25) H9bb(0.25) H9bc(0.25)
 H48a(0.75) H48b(0.75) H48c(0.75) H48a(0.75) H48b(0.75) H48c(0.75) H9ba(0.25)
 H9bb(0.25) H9bc(0.25)
4.a Me refined with riding coordinates:
 C48(H48a,H48b,H48c), C9ba(H9ba,H9bb,H9bc)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C25(H25), C32(H32), C33(H33), C34(H34), C36(H36),
 C38(H38), C40(H40), C46(H46), C8(H8), C10(H10), C5aa(H5aa), C27(H27), C1(H1),
 C2(H2), C6aa(H6aa), C7aa(H7aa), C9aa(H9aa), C8aa(H8aa), C9(H9), C0ba(H0ba),
 C11(H11), C2ba(H2ba)
4.c Idealised Me refined as rotating group:
 C4ba(H4ba,H4bb,H4bc), C6ba(H6ba,H6bb,H6bc), C5ba(H5ba,H5bb,H5bc), C45(H45a,
 H45b,H45c), C47(H47a,H47b,H47c), C7ba(H7ba,H7bb,H7bc), C8ba(H8ba,H8bb,H8bc)
;
_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 0.05161(5) 0.76767(4) 0.26764(2) 0.03573(13) Uani 1.000000 . . .
C3 C 0.07839(17) 0.63855(14) 0.20559(9) 0.0363(3) Uani 1.000000 . . .
C4 C 0.20871(18) 0.55031(15) 0.19129(10) 0.0401(4) Uani 1.000000 . . .
C7 C 0.04102(17) 0.97657(14) 0.15794(9) 0.0374(3) Uani 1.000000 . . .
C13 C 0.10745(18) 0.71372(15) 0.37086(10) 0.0396(4) Uani 1.000000 . . .
C14 C 0.19732(19) 0.63486(18) 0.52732(10) 0.0459(4) Uani 1.000000 . . .
C15 C 0.25863(19) 0.89875(17) 0.22219(11) 0.0469(4) Uani 1.000000 . . .
H15 H 0.31444(19) 0.84320(17) 0.25897(11) 0.0563(5) Uiso 1.000000 R . .
C16 C 0.2194(2) 0.45465(16) 0.14455(11) 0.0463(4) Uani 1.000000 . . .
C18 C 0.33459(19) 0.55438(17) 0.21863(11) 0.0478(4) Uani 1.000000 . . .
H18 H 0.33063(19) 0.61332(17) 0.25073(11) 0.0573(5) Uiso 1.000000 R . .
C22 C 0.12943(18) 0.88911(15) 0.21401(10) 0.0389(3) Uani 1.000000 . . .
C25 C 0.0982(2) 0.44818(17) 0.11609(12) 0.0510(4) Uani 1.000000 . . .
H25 H 0.1038(2) 0.38341(17) 0.08873(12) 0.0612(5) Uiso 1.000000 R . .
C30 C 0.2536(2) 0.5896(2) 0.60980(11) 0.0586(5) Uani 1.000000 . U .
C32 C 0.1670(3) 0.55901(19) 0.48335(13) 0.0677(6) Uani 1.000000 . . .
H32 H 0.1749(3) 0.47925(19) 0.50574(13) 0.0812(8) Uiso 1.000000 R . .
C33 C 0.1250(3) 0.59603(18) 0.40674(12) 0.0624(6) Uani 1.000000 . . .
H33 H 0.1083(3) 0.53999(18) 0.37882(12) 0.0749(7) Uiso 1.000000 R . .
C34 C 0.1338(3) 0.79164(19) 0.41611(12) 0.0625(6) Uani 1.000000 . . .
H34 H 0.1217(3) 0.87246(19) 0.39481(12) 0.0750(7) Uiso 1.000000 R . .
C36 C 0.4608(2) 0.47407(19) 0.19896(13) 0.0569(5) Uani 1.000000 . . .
H36 H 0.5417(2) 0.48060(19) 0.21645(13) 0.0683(6) Uiso 1.000000 R . .
C38 C 0.3533(2) 0.37117(19) 0.12694(14) 0.0611(5) Uani 1.000000 . . .
H38 H 0.3601(2) 0.30855(19) 0.09732(14) 0.0733(6) Uiso 1.000000 R . .
C40 C 0.1776(3) 0.7532(2) 0.49230(12) 0.0653(6) Uani 1.000000 . . .
H40 H 0.1942(3) 0.8089(2) 0.52057(12) 0.0783(7) Uiso 1.000000 R . .
C45 C 0.4032(4) 0.5053(4) 0.5995(2) 0.0856(11) Uani 0.750000 . U 1
C46 C 0.4706(2) 0.3810(2) 0.15237(14) 0.0629(5) Uani 1.000000 . . .
H46 H 0.5574(2) 0.3267(2) 0.13925(14) 0.0755(7) Uiso 1.000000 R . .
C47 C 0.2438(5) 0.6948(4) 0.6556(2) 0.0733(9) Uani 0.750000 . U 1
C48 C 0.1653(4) 0.5132(4) 0.66052(18) 0.0770(9) Uani 0.750000 . U 1
Si0a Si -0.16636(4) 0.86330(4) 0.22384(2) 0.03518(12) Uani 1.000000 . . .
C2aa C -0.17509(18) 1.05675(15) 0.09038(10) 0.0398(4) Uani 1.000000 . . .
C3aa C -0.04053(17) 0.63502(14) 0.17078(9) 0.0365(3) Uani 1.000000 . . .
C5 C -0.11823(19) 1.14550(15) 0.04149(10) 0.0439(4) Uani 1.000000 . . .
C6 C -0.17307(17) 0.73005(15) 0.17633(9) 0.0376(3) Uani 1.000000 . . .
C0aa C -0.09636(17) 0.97436(14) 0.14961(9) 0.0369(3) Uani 1.000000 . . .
C8 C -0.28593(19) 0.71917(17) 0.14376(11) 0.0449(4) Uani 1.000000 . . .
H8 H -0.37121(19) 0.77983(17) 0.14779(11) 0.0539(5) Uiso 1.000000 R . .
C10 C -0.2758(2) 0.6180(2) 0.10419(12) 0.0535(5) Uani 1.000000 . . .
H10 H -0.3546(2) 0.6123(2) 0.08375(12) 0.0642(6) Uiso 1.000000 R . .
C1aa C 0.09695(19) 1.06659(16) 0.10884(10) 0.0427(4) Uani 1.000000 . . .
C5aa C -0.1524(2) 0.52958(19) 0.09593(12) 0.0527(5) Uani 1.000000 . . .
H5aa H -0.1471(2) 0.46408(19) 0.06936(12) 0.0632(5) Uiso 1.000000 R . .
C4aa C -0.03030(19) 0.53536(16) 0.12735(10) 0.0433(4) Uani 1.000000 . . .
C19 C -0.33218(17) 0.94239(15) 0.28011(9) 0.0379(3) Uani 1.000000 . . .
C27 C 0.0157(2) 1.14794(16) 0.05226(11) 0.0466(4) Uani 1.000000 . . .
H27 H 0.0518(2) 1.20585(16) 0.02060(11) 0.0559(5) Uiso 1.000000 R . .
C1 C -0.31100(19) 1.05515(17) 0.07595(10) 0.0456(4) Uani 1.000000 . . .
H1 H -0.35010(19) 0.99852(17) 0.10685(10) 0.0547(5) Uiso 1.000000 R . .
C2 C -0.3728(2) 1.06839(17) 0.27909(12) 0.0504(4) Uani 1.000000 . . .
H2 H -0.3174(2) 1.11264(17) 0.24862(12) 0.0605(5) Uiso 1.000000 R . .
C1ba C -0.57905(19) 1.06827(17) 0.36887(11) 0.0470(4) Uani 1.000000 . . .
C6aa C -0.3848(2) 1.13422(19) 0.01823(11) 0.0539(5) Uani 1.000000 . . .
H6aa H -0.4722(2) 1.12984(19) 0.00928(11) 0.0646(6) Uiso 1.000000 R . .
C7aa C -0.2005(2) 1.22872(18) -0.01706(11) 0.0549(5) Uani 1.000000 . . .
H7aa H -0.1652(2) 1.28774(18) -0.04801(11) 0.0659(6) Uiso 1.000000 R . .
C9aa C -0.41974(19) 0.88135(16) 0.32649(11) 0.0444(4) Uani 1.000000 . . .
H9aa H -0.39713(19) 0.79726(16) 0.32832(11) 0.0533(5) Uiso 1.000000 R . .
C8aa C 0.2330(2) 1.07016(18) 0.12089(12) 0.0509(4) Uani 1.000000 . . .
H8aa H 0.2692(2) 1.12850(18) 0.08977(12) 0.0611(5) Uiso 1.000000 R . .
C9 C -0.3290(2) 1.22337(19) -0.02841(12) 0.0589(5) Uani 1.000000 . . .
H9 H -0.3809(2) 1.27843(19) -0.06699(12) 0.0707(6) Uiso 1.000000 R . .
C0ba C -0.5396(2) 0.94278(17) 0.36994(12) 0.0500(4) Uani 1.000000 . . .
H0ba H -0.5952(2) 0.89885(17) 0.40063(12) 0.0600(5) Uiso 1.000000 R . .
C11 C 0.3104(2) 0.99145(19) 0.17604(13) 0.0533(5) Uani 1.000000 . . .
H11 H 0.3976(2) 0.99746(19) 0.18405(13) 0.0640(6) Uiso 1.000000 R . .
C2ba C -0.4927(2) 1.12923(17) 0.32192(12) 0.0537(5) Uani 1.000000 . . .
H2ba H -0.5165(2) 1.21350(17) 0.31928(12) 0.0644(6) Uiso 1.000000 R . .
C3ba C -0.7142(2) 1.1379(2) 0.41427(15) 0.0683(6) Uani 1.000000 . U .
C4ba C -0.7542(3) 1.0593(3) 0.48829(18) 0.0924(9) Uani 1.000000 . U .
H4ba H -0.784(3) 0.9962(14) 0.47240(18) 0.1385(13) Uiso 1.000000 GR . .
H4bb H -0.6746(8) 1.0234(18) 0.5189(8) 0.1385(13) Uiso 1.000000 GR . .
H4bc H -0.8294(18) 1.1089(5) 0.5202(8) 0.1385(13) Uiso 1.000000 GR . .
C6ba C -0.6935(5) 1.2445(3) 0.4462(3) 0.1390(15) Uani 1.000000 . U .
H6ba H -0.606(2) 1.2189(9) 0.471(2) 0.209(2) Uiso 1.000000 GR . .
H6bb H -0.691(4) 1.3081(14) 0.4032(5) 0.209(2) Uiso 1.000000 GR . .
H6bc H -0.769(2) 1.274(2) 0.4852(18) 0.209(2) Uiso 1.000000 GR . .
C5ba C -0.8284(4) 1.1752(5) 0.3593(2) 0.1637(18) Uani 1.000000 . U .
H5ba H -0.816(3) 1.241(3) 0.3206(18) 0.246(3) Uiso 1.000000 GR . .
H5bb H -0.825(3) 1.1076(13) 0.332(2) 0.246(3) Uiso 1.000000 GR . .
H5bc H -0.9176(5) 1.201(4) 0.3895(4) 0.246(3) Uiso 1.000000 GR . .
C7ba C 0.4069(11) 0.6149(12) 0.5975(6) 0.078(2) Uani 0.250000 . U 2
C9ba C 0.2861(16) 0.4612(11) 0.6325(7) 0.092(3) Uani 0.250000 . U 2
C8ba C 0.1777(16) 0.6597(14) 0.6720(7) 0.092(3) Uani 0.250000 . U 2
H45a H 0.4040(7) 0.4398(17) 0.5712(17) 0.1285(17) Uiso 0.750000 GR . 1
H45b H 0.4626(8) 0.5503(8) 0.5698(17) 0.1285(17) Uiso 0.750000 GR . 1
H45c H 0.4369(13) 0.473(2) 0.6510(2) 0.1285(17) Uiso 0.750000 GR . 1
H47a H 0.305(2) 0.7399(16) 0.6287(10) 0.1100(14) Uiso 0.750000 GR . 1
H47b H 0.1492(8) 0.7474(15) 0.6583(15) 0.1100(14) Uiso 0.750000 GR . 1
H47c H 0.271(3) 0.6633(4) 0.7086(6) 0.1100(14) Uiso 0.750000 GR . 1
H7ba H 0.471(3) 0.558(5) 0.565(4) 0.117(4) Uiso 0.250000 GR . 2
H7bb H 0.3970(19) 0.696(3) 0.572(5) 0.117(4) Uiso 0.250000 GR . 2
H7bc H 0.443(4) 0.605(8) 0.6485(7) 0.117(4) Uiso 0.250000 GR . 2
H8ba H 0.112(8) 0.732(5) 0.6493(9) 0.138(5) Uiso 0.250000 GR . 2
H8bb H 0.129(9) 0.612(4) 0.709(3) 0.138(5) Uiso 0.250000 GR . 2
H8bc H 0.242(2) 0.682(8) 0.700(4) 0.138(5) Uiso 0.250000 GR . 2
H48a H 0.0756(4) 0.5661(4) 0.67754(18) 0.1155(14) Uiso 0.750000 R . 1
H48b H 0.1522(4) 0.4564(4) 0.62914(18) 0.1155(14) Uiso 0.750000 R . 1
H48c H 0.2130(4) 0.4696(4) 0.70645(18) 0.1155(14) Uiso 0.750000 R . 1
H9ba H 0.3368(16) 0.4195(11) 0.5884(7) 0.138(4) Uiso 0.250000 R . 2
H9bb H 0.3425(16) 0.4382(11) 0.6770(7) 0.138(4) Uiso 0.250000 R . 2
H9bc H 0.2007(16) 0.4397(11) 0.6474(7) 0.138(4) Uiso 0.250000 R . 2


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 C3 1.9020(17) . ?
Si1 C13 1.8677(17) . ?
Si1 C22 1.8820(17) . ?
Si1 Si0a 2.2934(6) . ?
C3 C4 1.413(2) . ?
C3 C3aa 1.416(2) . ?
C4 C16 1.437(2) . ?
C4 C18 1.421(2) . ?
C7 C22 1.447(2) . ?
C7 C0aa 1.417(2) . ?
C7 C1aa 1.443(2) . ?
C13 C33 1.377(3) . ?
C13 C34 1.380(3) . ?
C14 C30 1.536(2) . ?
C14 C32 1.365(3) . ?
C14 C40 1.377(3) . ?
C15 C22 1.366(2) . ?
C15 C11 1.425(3) . ?
C16 C25 1.397(3) . ?
C16 C38 1.423(3) . ?
C18 C36 1.361(3) . ?
C25 C4aa 1.387(3) . ?
C30 C45 1.527(4) . ?
C30 C47 1.522(4) . ?
C30 C48 1.542(4) . ?
C30 C7ba 1.640(10) . ?
C30 C9ba 1.428(12) . ?
C30 C8ba 1.430(14) . ?
C32 C33 1.385(3) . ?
C34 C40 1.386(3) . ?
C36 C46 1.412(3) . ?
C38 C46 1.351(3) . ?
Si0a C6 1.8796(17) . ?
Si0a C0aa 1.8941(16) . ?
Si0a C19 1.8609(17) . ?
C2aa C5 1.436(2) . ?
C2aa C0aa 1.413(2) . ?
C2aa C1 1.427(3) . ?
C3aa C6 1.449(2) . ?
C3aa C4aa 1.441(2) . ?
C5 C27 1.393(3) . ?
C5 C7aa 1.425(3) . ?
C6 C8 1.374(2) . ?
C8 C10 1.416(3) . ?
C10 C5aa 1.353(3) . ?
C1aa C27 1.390(3) . ?
C1aa C8aa 1.424(3) . ?
C5aa C4aa 1.426(3) . ?
C19 C2 1.393(2) . ?
C19 C9aa 1.392(2) . ?
C1 C6aa 1.359(3) . ?
C2 C2ba 1.377(3) . ?
C1ba C0ba 1.388(3) . ?
C1ba C2ba 1.386(3) . ?
C1ba C3ba 1.532(3) . ?
C6aa C9 1.418(3) . ?
C7aa C9 1.354(3) . ?
C9aa C0ba 1.384(3) . ?
C8aa C11 1.344(3) . ?
C3ba C4ba 1.524(4) . ?
C3ba C6ba 1.509(4) . ?
C3ba C5ba 1.492(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Si1 C3 113.18(7) . . ?
C22 Si1 C3 112.19(7) . . ?
C22 Si1 C13 112.92(7) . . ?
Si0a Si1 C3 91.30(5) . . ?
Si0a Si1 C13 130.72(6) . . ?
Si0a Si1 C22 93.92(5) . . ?
C4 C3 Si1 123.86(13) . . ?
C3aa C3 Si1 116.60(12) . . ?
C3aa C3 C4 119.52(15) . . ?
C16 C4 C3 120.31(16) . . ?
C18 C4 C3 122.50(16) . . ?
C18 C4 C16 117.13(16) . . ?
C0aa C7 C22 121.76(14) . . ?
C1aa C7 C22 118.28(15) . . ?
C1aa C7 C0aa 119.95(15) . . ?
C33 C13 Si1 123.20(14) . . ?
C34 C13 Si1 121.01(13) . . ?
C34 C13 C33 115.80(16) . . ?
C32 C14 C30 121.82(18) . . ?
C40 C14 C30 122.27(18) . . ?
C40 C14 C32 115.89(17) . . ?
C11 C15 C22 121.92(17) . . ?
C25 C16 C4 118.82(16) . . ?
C38 C16 C4 119.26(18) . . ?
C38 C16 C25 121.90(18) . . ?
C36 C18 C4 121.57(18) . . ?
C7 C22 Si1 114.35(12) . . ?
C15 C22 Si1 126.30(14) . . ?
C15 C22 C7 119.33(16) . . ?
C4aa C25 C16 122.05(17) . . ?
C47 C30 C45 112.4(3) . . ?
C48 C30 C45 106.8(3) . . ?
C48 C30 C47 106.8(2) . . ?
C9ba C30 C7ba 104.0(8) . . ?
C8ba C30 C7ba 104.5(8) . . ?
C8ba C30 C9ba 113.5(8) . . ?
C33 C32 C14 122.67(19) . . ?
C32 C33 C13 121.67(18) . . ?
C40 C34 C13 122.04(18) . . ?
C46 C36 C18 120.91(19) . . ?
C46 C38 C16 121.4(2) . . ?
C34 C40 C14 121.88(19) . . ?
C38 C46 C36 119.69(19) . . ?
C6 Si0a Si1 94.39(5) . . ?
C0aa Si0a Si1 91.57(5) . . ?
C0aa Si0a C6 111.68(7) . . ?
C19 Si0a Si1 129.62(5) . . ?
C19 Si0a C6 115.21(7) . . ?
C19 Si0a C0aa 111.52(7) . . ?
C0aa C2aa C5 120.03(16) . . ?
C1 C2aa C5 117.53(15) . . ?
C1 C2aa C0aa 122.43(15) . . ?
C6 C3aa C3 121.99(15) . . ?
C4aa C3aa C3 119.62(15) . . ?
C4aa C3aa C6 118.39(15) . . ?
C27 C5 C2aa 119.30(16) . . ?
C7aa C5 C2aa 118.97(17) . . ?
C7aa C5 C27 121.72(17) . . ?
C3aa C6 Si0a 114.03(12) . . ?
C8 C6 Si0a 126.68(13) . . ?
C8 C6 C3aa 119.18(16) . . ?
Si0a C0aa C7 116.53(12) . . ?
C2aa C0aa C7 119.54(15) . . ?
C2aa C0aa Si0a 123.86(13) . . ?
C10 C8 C6 121.73(17) . . ?
C5aa C10 C8 120.47(17) . . ?
C27 C1aa C7 119.01(16) . . ?
C8aa C1aa C7 118.77(16) . . ?
C8aa C1aa C27 122.21(16) . . ?
C4aa C5aa C10 120.98(18) . . ?
C3aa C4aa C25 119.40(16) . . ?
C5aa C4aa C25 121.45(17) . . ?
C5aa C4aa C3aa 119.14(16) . . ?
C2 C19 Si0a 120.41(13) . . ?
C9aa C19 Si0a 123.18(13) . . ?
C9aa C19 C2 116.39(16) . . ?
C1aa C27 C5 122.09(16) . . ?
C6aa C1 C2aa 121.72(18) . . ?
C2ba C2 C19 121.83(17) . . ?
C2ba C1ba C0ba 116.76(17) . . ?
C3ba C1ba C0ba 122.19(18) . . ?
C3ba C1ba C2ba 121.00(18) . . ?
C9 C6aa C1 120.25(19) . . ?
C9 C7aa C5 121.18(18) . . ?
C0ba C9aa C19 121.59(16) . . ?
C11 C8aa C1aa 121.72(17) . . ?
C7aa C9 C6aa 120.31(18) . . ?
C9aa C0ba C1ba 121.65(17) . . ?
C8aa C11 C15 119.83(17) . . ?
C1ba C2ba C2 121.78(17) . . ?
C4ba C3ba C1ba 111.41(19) . . ?
C6ba C3ba C1ba 110.7(2) . . ?
C6ba C3ba C4ba 104.5(3) . . ?
C5ba C3ba C1ba 108.0(2) . . ?
C5ba C3ba C4ba 109.5(3) . . ?
C5ba C3ba C6ba 112.8(3) . . ?

_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 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.678
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C30 0.1000
C45 0.1000
C47 0.1000
C48 0.1000
C3ba 0.1000
C4ba 0.1000
C6ba 0.1000
C5ba 0.1000
C7ba 0.1000
C9ba 0.1000
C8ba 0.1000

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C30 C45 0.0100
C30 C47 0.0100
C30 C48 0.0100
C30 C7ba 0.0100
C30 C9ba 0.0100
C30 C8ba 0.0100
C3ba C4ba 0.0100
C3ba C6ba 0.0100
C3ba C5ba 0.0100

