#------------------------------------------------------------------------------
#$Date: 2022-09-14 01:08:43 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567629.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567629
loop_
_publ_author_name
'Zong, Chaoyang'
'Yang, Shuyuan'
'Sun, Yajing'
'Zhang, Lifeng'
'Hu, Jinlian'
'Hu, Wenping'
'Li, Rongjin'
'Sun, Zhe'
_publ_section_title
;
 Isomeric Dibenzooctazethrene Diradicals for High-Performance Air-Stable
 Organic Field-Effect Transistors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03667C
_journal_year                    2022
_chemical_formula_moiety         'C64 H66 Si2'
_chemical_formula_sum            'C64 H66 Si2'
_chemical_formula_weight         891.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc285mvy
_audit_creation_date             2021-06-18
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.227(2)
_cell_angle_beta                 96.681(2)
_cell_angle_gamma                94.149(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9997(2)
_cell_length_b                   8.8382(2)
_cell_length_c                   17.8954(3)
_cell_measurement_reflns_used    10203
_cell_measurement_temperature    302.64(10)
_cell_measurement_theta_max      74.4980
_cell_measurement_theta_min      4.9710
_cell_volume                     1249.06(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.64(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -60.00   0.50    0.10    --  -45.62 137.00   6.00   50
  2  ω   -118.00 -65.00   0.50    0.10    --  -45.62-137.00 -57.00  106
  3  ω    -80.00 -55.00   0.50    0.10    --  -45.62 132.00-170.00   50
  4  ω   -118.00 -72.00   0.50    0.10    --  -45.62-132.00 120.00   92
  5  ω     28.00  97.00   0.50    0.10    --   45.62-132.00 120.00  138
  6  ω     55.00 100.00   0.50    0.10    --   45.62-137.00 -57.00   90
  7  ω     86.00 111.00   0.50    0.10    --   45.62 137.00   6.00   50
  8  ω   -145.00-120.00   0.50    0.40    -- -100.00-132.00 120.00   50
  9  ω   -125.00 -42.00   0.50    0.40    -- -100.00 137.00   6.00  166
 10  ω   -143.00-118.00   0.50    0.40    -- -100.00-137.00 -57.00   50
 11  ω   -116.00 -27.00   0.50    0.40    -- -100.00 132.00-170.00  178
 12  ω     99.00 124.00   0.50    0.40    --  101.75 137.00   6.00   50
 13  ω     51.00  76.00   0.50    0.40    --  101.75-132.00 120.00   50
 14  ω     64.00 108.00   0.50    0.40    --  101.75-137.00 -57.00   88
 15  ω     75.00 168.00   0.50    0.40    --  101.75 132.00-170.00  186
 16  ω   -118.00 -71.00   0.50    0.10    --  -45.62 -57.00 120.00   94
 17  ω   -114.00 -79.00   0.50    0.10    --  -45.62-125.00  90.00   70
 18  ω   -117.00 -73.00   0.50    0.10    --  -45.62-125.00 150.00   88
 19  ω   -118.00 -86.00   0.50    0.10    --  -45.62-125.00-180.00   64
 20  ω   -114.00 -22.00   0.50    0.10    --  -45.62 -77.00-180.00  184
 21  ω   -102.00 -27.00   0.50    0.40    -- -100.00  45.00-120.00  150
 22  ω   -137.00 -90.00   0.50    0.40    -- -100.00 -45.00 120.00   94
 23  ω   -168.00 -85.00   0.50    0.40    -- -100.00 -45.00   0.00  166
 24  ω   -172.00-102.00   0.50    0.40    -- -100.00 -45.00  30.00  140
 25  ω     31.00 117.00   0.50    0.40    --  101.75 -61.00  90.00  172
 26  ω     38.00 119.00   0.50    0.40    --  101.75 -15.00 150.00  162
 27  ω     74.00 121.00   0.50    0.40    --  101.75 -77.00 -90.00   94
 28  ω     34.00  70.00   0.50    0.40    --  101.75-125.00-180.00   72
 29  ω     90.00 117.00   0.50    0.40    --  101.75-125.00-180.00   54
 30  ω     78.00 116.00   0.50    0.40    --  101.75 -45.00 -90.00   76
 31  ω     31.00  59.00   0.50    0.40    --  101.75 -45.00 -90.00   56
 32  ω     31.00  99.00   0.50    0.40    --  101.75 -61.00 -90.00  136
 33  ω     86.00 172.00   0.50    0.40    --  101.75  77.00  90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0866867000
_diffrn_orient_matrix_UB_12      0.0277705000
_diffrn_orient_matrix_UB_13      -0.0787073000
_diffrn_orient_matrix_UB_21      -0.1228588000
_diffrn_orient_matrix_UB_22      0.0998549000
_diffrn_orient_matrix_UB_23      0.0369716000
_diffrn_orient_matrix_UB_31      0.1234434000
_diffrn_orient_matrix_UB_32      0.1414645000
_diffrn_orient_matrix_UB_33      -0.0017070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14612
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.676
_diffrn_reflns_theta_min         4.994
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0878P)²+0.8182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4106
_reflns_number_total             4869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03667c2.cif
_cod_data_source_block           exp_485
_cod_database_code               1567629
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40), C50(H50), C56(H56)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C24(H24), C26(H26), C28(H28), C36(H36), C42(H42), C44(H44),
 C46(H46), C48(H48)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C)
;
_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 3.954
_oxdiff_exptl_absorpt_empirical_full_min 0.482
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si00 Si 0.70366(12) 0.26670(9) 0.86315(4) 0.0661(3) Uani 1 1 d . . . . .
C2 C 0.2859(3) 0.4000(2) 0.48898(12) 0.0422(5) Uani 1 1 d . . . . .
C4 C 0.2265(3) 0.4391(3) 0.41595(13) 0.0479(5) Uani 1 1 d . . . . .
C6 C 0.6359(3) -0.2568(3) 0.49659(13) 0.0437(5) Uani 1 1 d . . . . .
C8 C 0.4456(3) 0.2379(3) 0.57924(13) 0.0472(5) Uani 1 1 d . . . . .
C10 C 0.5451(3) -0.0058(3) 0.53643(13) 0.0486(5) Uani 1 1 d . . . . .
C12 C 0.3376(3) 0.4761(3) 0.62770(13) 0.0477(5) Uani 1 1 d . . . . .
C14 C 0.4300(3) 0.3447(3) 0.63898(13) 0.0497(6) Uani 1 1 d . . . . .
C16 C 0.1981(3) 0.6453(3) 0.54214(14) 0.0479(5) Uani 1 1 d . . . . .
C18 C 0.1500(4) 0.5746(3) 0.40917(15) 0.0575(6) Uani 1 1 d . . . . .
H18 H 0.107013 0.597742 0.361181 0.069 Uiso 1 1 calc R . . . .
C20 C 0.1867(3) 0.7546(3) 0.60568(15) 0.0534(6) Uani 1 1 d . . . . .
C22 C 0.2736(3) 0.5071(3) 0.55167(13) 0.0438(5) Uani 1 1 d . . . . .
C24 C 0.3168(4) 0.5761(3) 0.68787(15) 0.0570(6) Uani 1 1 d . . . . .
H24 H 0.353269 0.551036 0.736332 0.068 Uiso 1 1 calc R . . . .
C26 C 0.5375(4) 0.1097(3) 0.59147(14) 0.0564(6) Uani 1 1 d . . . . .
H26 H 0.595619 0.102959 0.639076 0.068 Uiso 1 1 calc R . . . .
C28 C 0.1343(3) 0.6750(3) 0.46870(15) 0.0563(6) Uani 1 1 d . . . . .
H28 H 0.081239 0.763704 0.460786 0.068 Uiso 1 1 calc R . . . .
C30 C 0.2427(3) 0.7151(3) 0.67945(15) 0.0572(6) Uani 1 1 d . . . . .
C32 C 0.5092(4) 0.3231(3) 0.71302(14) 0.0581(7) Uani 1 1 d . . . . .
C34 C 0.5808(4) 0.3059(3) 0.77440(15) 0.0677(8) Uani 1 1 d . . . . .
C36 C 0.6344(3) -0.1366(3) 0.54911(14) 0.0548(6) Uani 1 1 d . . . . .
H36 H 0.695828 -0.140742 0.596242 0.066 Uiso 1 1 calc R . . . .
C38 C 0.2401(4) 0.3484(3) 0.34245(14) 0.0666(8) Uani 1 1 d . . . . .
H38A H 0.351056 0.313314 0.343414 0.100 Uiso 1 1 calc GR . . . .
H38B H 0.220295 0.411595 0.301447 0.100 Uiso 1 1 calc GR . . . .
H38C H 0.157531 0.262578 0.335709 0.100 Uiso 1 1 calc GR . . . .
C40 C 0.8875(5) 0.4134(4) 0.88400(19) 0.0862(10) Uani 1 1 d . . . . .
H40 H 0.949786 0.392714 0.932137 0.103 Uiso 1 1 calc R . . . .
C42 C 0.1246(4) 0.8978(3) 0.59854(19) 0.0687(8) Uani 1 1 d . . . . .
H42 H 0.087768 0.926142 0.550724 0.082 Uiso 1 1 calc R . . . .
C44 C 0.2294(4) 0.8187(4) 0.74185(18) 0.0743(9) Uani 1 1 d . . . . .
H44 H 0.263427 0.792372 0.790325 0.089 Uiso 1 1 calc R . . . .
C46 C 0.1169(5) 0.9969(3) 0.6602(2) 0.0804(9) Uani 1 1 d . . . . .
H46 H 0.077242 1.092063 0.653817 0.096 Uiso 1 1 calc R . . . .
C48 C 0.1679(5) 0.9563(4) 0.7326(2) 0.0825(10) Uani 1 1 d . . . . .
H48 H 0.159993 1.023128 0.774391 0.099 Uiso 1 1 calc R . . . .
C50 C 0.7867(6) 0.0757(4) 0.8437(2) 0.1064(15) Uani 1 1 d . . . . .
H50 H 0.860200 0.094940 0.804710 0.128 Uiso 1 1 calc R . . . .
C52 C 0.9094(6) 0.0312(5) 0.9085(3) 0.1164(16) Uani 1 1 d . . . . .
H52A H 0.989937 0.115917 0.925931 0.175 Uiso 1 1 calc GR . . . .
H52B H 0.967559 -0.053496 0.891245 0.175 Uiso 1 1 calc GR . . . .
H52C H 0.848166 0.003177 0.949092 0.175 Uiso 1 1 calc GR . . . .
C54 C 0.8314(8) 0.5739(5) 0.8938(3) 0.1258(18) Uani 1 1 d . . . . .
H54A H 0.765728 0.596445 0.848155 0.189 Uiso 1 1 calc GR . . . .
H54B H 0.928968 0.645434 0.904523 0.189 Uiso 1 1 calc GR . . . .
H54C H 0.764227 0.580972 0.934786 0.189 Uiso 1 1 calc GR . . . .
C56 C 0.5638(6) 0.2866(7) 0.9404(2) 0.1140(15) Uani 1 1 d . . . . .
H56 H 0.538844 0.393529 0.940713 0.137 Uiso 1 1 calc R . . . .
C58 C 1.0112(6) 0.4067(6) 0.8245(3) 0.1242(17) Uani 1 1 d . . . . .
H58A H 1.052963 0.307561 0.821012 0.186 Uiso 1 1 calc GR . . . .
H58B H 1.103961 0.482242 0.838823 0.186 Uiso 1 1 calc GR . . . .
H58C H 0.953946 0.425955 0.776331 0.186 Uiso 1 1 calc GR . . . .
C60 C 0.6691(8) -0.0468(5) 0.8078(3) 0.136(2) Uani 1 1 d . . . . .
H60A H 0.603765 -0.087452 0.844510 0.204 Uiso 1 1 calc GR . . . .
H60B H 0.730152 -0.125454 0.786428 0.204 Uiso 1 1 calc GR . . . .
H60C H 0.595142 -0.008979 0.768551 0.204 Uiso 1 1 calc GR . . . .
C62 C 0.6535(7) 0.2768(7) 1.0198(2) 0.1326(19) Uani 1 1 d . . . . .
H62A H 0.698786 0.179480 1.022968 0.199 Uiso 1 1 calc GR . . . .
H62B H 0.574572 0.288765 1.055845 0.199 Uiso 1 1 calc GR . . . .
H62C H 0.743678 0.355991 1.030388 0.199 Uiso 1 1 calc GR . . . .
C64 C 0.3967(8) 0.2055(10) 0.9270(3) 0.178(3) Uani 1 1 d . . . . .
H64A H 0.328952 0.250178 0.887904 0.267 Uiso 1 1 calc GR . . . .
H64B H 0.344117 0.212277 0.972517 0.267 Uiso 1 1 calc GR . . . .
H64C H 0.406814 0.100502 0.911560 0.267 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C34 Si00 C40 108.25(15) . . ?
C34 Si00 C50 105.56(15) . . ?
C34 Si00 C56 107.80(18) . . ?
C40 Si00 C50 108.4(2) . . ?
C40 Si00 C56 108.9(2) . . ?
C50 Si00 C56 117.6(3) . . ?
C4 C2 C6 123.4(2) . 2_656 ?
C4 C2 C22 117.9(2) . . ?
C22 C2 C6 118.7(2) . 2_656 ?
C2 C4 C38 126.2(2) . . ?
C18 C4 C2 118.5(2) . . ?
C18 C4 C38 115.3(2) . . ?
C8 C6 C2 119.0(2) 2_656 2_656 ?
C36 C6 C2 125.0(2) . 2_656 ?
C36 C6 C8 116.0(2) . 2_656 ?
C14 C8 C6 120.1(2) . 2_656 ?
C14 C8 C26 120.6(2) . . ?
C26 C8 C6 119.3(2) . 2_656 ?
C26 C10 C10 117.9(3) . 2_656 ?
C26 C10 C36 123.3(2) . . ?
C36 C10 C10 118.9(3) . 2_656 ?
C14 C12 C22 119.4(2) . . ?
C24 C12 C14 120.5(2) . . ?
C24 C12 C22 120.0(2) . . ?
C8 C14 C12 121.4(2) . . ?
C8 C14 C32 119.2(2) . . ?
C32 C14 C12 119.4(2) . . ?
C22 C16 C20 121.7(2) . . ?
C28 C16 C20 120.3(2) . . ?
C28 C16 C22 117.9(2) . . ?
C4 C18 H18 118.1 . . ?
C28 C18 C4 123.7(2) . . ?
C28 C18 H18 118.1 . . ?
C30 C20 C16 118.3(2) . . ?
C42 C20 C16 123.8(3) . . ?
C42 C20 C30 117.9(2) . . ?
C2 C22 C12 120.6(2) . . ?
C16 C22 C2 121.7(2) . . ?
C16 C22 C12 117.7(2) . . ?
C12 C24 H24 118.5 . . ?
C12 C24 C30 123.0(2) . . ?
C30 C24 H24 118.5 . . ?
C8 C26 H26 118.4 . . ?
C10 C26 C8 123.2(2) . . ?
C10 C26 H26 118.4 . . ?
C16 C28 H28 119.9 . . ?
C18 C28 C16 120.1(2) . . ?
C18 C28 H28 119.9 . . ?
C24 C30 C20 119.0(2) . . ?
C44 C30 C20 119.0(3) . . ?
C44 C30 C24 121.9(3) . . ?
C34 C32 C14 177.9(3) . . ?
C32 C34 Si00 174.1(3) . . ?
C6 C36 C10 124.3(2) . . ?
C6 C36 H36 117.8 . . ?
C10 C36 H36 117.8 . . ?
C4 C38 H38A 109.5 . . ?
C4 C38 H38B 109.5 . . ?
C4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si00 C40 H40 107.2 . . ?
C54 C40 Si00 112.0(3) . . ?
C54 C40 H40 107.2 . . ?
C54 C40 C58 109.5(4) . . ?
C58 C40 Si00 113.3(3) . . ?
C58 C40 H40 107.2 . . ?
C20 C42 H42 119.2 . . ?
C46 C42 C20 121.5(3) . . ?
C46 C42 H42 119.2 . . ?
C30 C44 H44 119.4 . . ?
C48 C44 C30 121.3(3) . . ?
C48 C44 H44 119.4 . . ?
C42 C46 H46 119.8 . . ?
C42 C46 C48 120.4(3) . . ?
C48 C46 H46 119.8 . . ?
C44 C48 C46 119.8(3) . . ?
C44 C48 H48 120.1 . . ?
C46 C48 H48 120.1 . . ?
Si00 C50 H50 102.7 . . ?
C52 C50 Si00 113.4(3) . . ?
C52 C50 H50 102.7 . . ?
C60 C50 Si00 117.8(3) . . ?
C60 C50 H50 102.7 . . ?
C60 C50 C52 114.7(4) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C54 H54A 109.5 . . ?
C40 C54 H54B 109.5 . . ?
C40 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si00 C56 H56 102.9 . . ?
C62 C56 Si00 114.4(4) . . ?
C62 C56 H56 102.9 . . ?
C64 C56 Si00 117.3(4) . . ?
C64 C56 H56 102.9 . . ?
C64 C56 C62 113.8(4) . . ?
C40 C58 H58A 109.5 . . ?
C40 C58 H58B 109.5 . . ?
C40 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50 C60 H60A 109.5 . . ?
C50 C60 H60B 109.5 . . ?
C50 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C56 C64 H64A 109.5 . . ?
C56 C64 H64B 109.5 . . ?
C56 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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
Si00 C34 1.837(3) . ?
Si00 C40 1.873(4) . ?
Si00 C50 1.882(4) . ?
Si00 C56 1.883(5) . ?
C2 C4 1.414(3) . ?
C2 C6 1.478(3) 2_656 ?
C2 C22 1.431(3) . ?
C4 C18 1.391(3) . ?
C4 C38 1.508(4) . ?
C6 C8 1.462(3) 2_656 ?
C6 C36 1.367(3) . ?
C8 C14 1.396(3) . ?
C8 C26 1.412(3) . ?
C10 C10 1.430(4) 2_656 ?
C10 C26 1.375(3) . ?
C10 C36 1.421(3) . ?
C12 C14 1.436(3) . ?
C12 C22 1.450(3) . ?
C12 C24 1.375(3) . ?
C14 C32 1.433(3) . ?
C16 C20 1.453(3) . ?
C16 C22 1.413(3) . ?
C16 C28 1.404(3) . ?
C18 H18 0.9300 . ?
C18 C28 1.359(4) . ?
C20 C30 1.421(4) . ?
C20 C42 1.402(4) . ?
C24 H24 0.9300 . ?
C24 C30 1.413(4) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C30 C44 1.410(4) . ?
C32 C34 1.203(4) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C54 1.522(6) . ?
C40 C58 1.537(6) . ?
C42 H42 0.9300 . ?
C42 C46 1.368(4) . ?
C44 H44 0.9300 . ?
C44 C48 1.358(4) . ?
C46 H46 0.9300 . ?
C46 C48 1.392(5) . ?
C48 H48 0.9300 . ?
C50 H50 0.9800 . ?
C50 C52 1.523(5) . ?
C50 C60 1.442(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C62 1.526(5) . ?
C56 C64 1.456(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
