#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:20:27 +0300 (Fri, 05 May 2023) $
#$Revision: 283071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131209.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_7131209
loop_
_publ_author_name
'Wang, Peng'
'Hu, Jinlian'
'Xu, Zhuofan'
'Pu, Zhaofangzhou'
'Sato, Sota'
'Zhang, Xiaotao'
'Hu, Wenping'
'Sun, Zhe'
_publ_section_title
;
 Synthesis and structure elucidation of triarylmethyl radicals with
 anthryl substitution.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2015
_journal_page_last               2018
_journal_paper_doi               10.1039/d2cc06083c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C60 H63 Si'
_chemical_formula_sum            'C60 H63 Si'
_chemical_formula_weight         812.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2d9q4l
_audit_creation_date             2023-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-01-19 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.295(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5678(8)
_cell_length_b                   17.3752(8)
_cell_length_c                   12.8103(6)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      58.8090
_cell_measurement_theta_min      2.0430
_cell_volume                     4821.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      160.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00 124.00   0.50    2.00    --   35.19  15.00  51.00  264
  2  ω   -129.00 -88.00   0.50   10.00    -- -100.00-111.00  95.00   82
  3  ω   -117.00 -44.00   0.50   10.00    -- -100.00 133.00 -92.00  146
  4  ω     28.00 147.00   0.50   10.00    --  107.62  15.00  51.00  238
  5  ω     62.00 118.00   0.50    2.00    --   35.19 179.00 -60.00  112
  6  ω    -48.00 -23.00   0.50   10.00    -- -100.00  45.00 150.00   50
  7  ω     34.00  59.00   0.50   10.00    --  107.62-111.00  30.00   50
  8  ω     24.00 106.00   0.50   10.00    --  107.62 -94.00  60.00  164
  9  ω     35.00  62.00   0.50   10.00    --  107.62 -61.00 150.00   54
 10  ω     76.00 108.00   0.50   10.00    --  107.62-111.00  30.00   64
 11  ω     30.00  56.00   0.50   10.00    --  107.62-111.00  60.00   52
 12  ω     69.00  95.00   0.50   10.00    --  107.62-111.00  60.00   52
 13  ω     27.00  53.00   0.50   10.00    --  107.62 -45.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.835
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13422
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.405
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3974
_reflns_number_total             7116
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.6235° 
around [1.00 0.01 0.01] (reciprocal) or [0.88 0.01 0.47] (direct)
;
_cod_data_source_file            d2cc06083c2.cif
_cod_data_source_block           exp_824_11
_cod_depositor_comments
'Adding full bibliography for 7131209--7131211.cif.'
_cod_database_code               7131209
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.934
_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. Restrained distances
 C57-C58A \\sim C57-C58
 with sigma of 0.02
 C57-C60A \\sim C57-C60
 with sigma of 0.02
 C57-C59A \\sim C57-C59
 with sigma of 0.02
 C54A-C56A \\sim C54-C56
 with sigma of 0.04
 C55A-C56A \\sim C55-C56
 with sigma of 0.04
 C5-C53A \\sim C5-C53
 with sigma of 0.02
 C53A-C55A \\sim C53-C55
 with sigma of 0.02
 C53A-C54A \\sim C53-C54
 with sigma of 0.02
 C53A-C56A \\sim C53-C56
 with sigma of 0.02
 C55A-C54A \\sim C55-C54
 with sigma of 0.04
 C5-C55A \\sim C5-C55
 with sigma of 0.04
 C5-C54A \\sim C5-C54
 with sigma of 0.04
 C5-C56A \\sim C5-C56
 with sigma of 0.04
 C46-C44 \\sim C44-C45
 with sigma of 0.02
3. Rigid bond restraints
 Si1, C44, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C54A \\sim C56 \\sim C56A \\sim C55 \\sim C55A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C57 \\sim C59 \\sim C59A \\sim C58 \\sim C58A \\sim C60A \\sim C60: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si1 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
5. Others
 Sof(C59)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C58)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C60)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Sof(C54)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C53)=Sof(C55)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C56)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C53A)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C54A)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C50(H50), C47(H47), C44(H44)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C10(H10), C7(H7), C4(H4), C12(H12), C13(H13), C16(H16),
 C3(H3), C30(H30), C6(H6), C9(H9), C25(H25), C37(H37), C17(H17), C40(H40),
 C19(H19), C38(H38), C24(H24), C33(H33), C39(H39), C32(H32), C18(H18), C31(H31)
6.c Idealised Me refined as rotating group:
 C58A(H58A,H58B,H58C), C52(H52A,H52B,H52C), C55A(H55A,H55B,H55C), C54A(H54A,
 H54B,H54C), C56A(H56A,H56B,H56C), C51(H51A,H51B,H51C), C60A(H60A,H60B,H60C),
 C49(H49A,H49B,H49C), C59A(H59A,H59B,H59C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C), C59(H59D,H59E,H59F), C58(H58D,H58E,H58F), C60(H60D,H60E,H60F), C54(H54D,
 H54E,H54F), C55(H55D,H55E,H55F), C56(H56D,H56E,H56F), C45(H45A,H45B,H45C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.85810(6) 0.93770(10) 0.90879(14) 0.0797(5) Uani 1 1 d . U . . .
C2 C 0.23437(17) 0.7514(2) 0.4813(4) 0.0539(10) Uani 1 1 d . . . . .
C14 C 0.35138(17) 0.7499(2) 0.5227(4) 0.0535(9) Uani 1 1 d . . . . .
C27 C 0.36829(17) 0.8247(2) 0.5000(3) 0.0534(10) Uani 1 1 d . . . . .
C21 C 0.47147(17) 0.8071(2) 0.6287(4) 0.0559(10) Uani 1 1 d . . . . .
C22 C 0.42837(17) 0.8545(2) 0.5554(4) 0.0572(10) Uani 1 1 d . . . . .
C15 C 0.39395(18) 0.7043(2) 0.6010(4) 0.0564(10) Uani 1 1 d . . . . .
C8 C 0.28813(17) 0.6495(2) 0.3976(3) 0.0524(10) Uani 1 1 d . . . . .
C1 C 0.29004(18) 0.7172(2) 0.4649(4) 0.0560(10) Uani 1 1 d . . . . .
C41 C 0.58273(18) 0.8214(2) 0.6351(4) 0.0574(10) Uani 1 1 d . . . . .
C20 C 0.45459(18) 0.7329(2) 0.6518(4) 0.0573(10) Uani 1 1 d . . . . .
C36 C 0.64551(19) 0.8436(3) 0.6919(4) 0.0622(12) Uani 1 1 d . . . . .
C5 C 0.12667(18) 0.8185(3) 0.5167(4) 0.0608(11) Uani 1 1 d D . . . .
C28 C 0.53568(18) 0.8357(2) 0.6841(4) 0.0588(11) Uani 1 1 d . . . . .
C23 C 0.44316(18) 0.9312(2) 0.5341(4) 0.0653(12) Uani 1 1 d . . . . .
H23 H 0.482651 0.951349 0.570837 0.078 Uiso 1 1 calc R U . . .
C26 C 0.32783(17) 0.8735(3) 0.4218(4) 0.0607(11) Uani 1 1 d . . . . .
H26 H 0.288672 0.854389 0.381459 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2441(2) 0.5269(3) 0.3237(4) 0.0631(11) Uani 1 1 d . . . . .
H10 H 0.213010 0.489049 0.318256 0.076 Uiso 1 1 calc R U . . .
C7 C 0.17613(18) 0.7447(3) 0.4046(4) 0.0593(10) Uani 1 1 d . . . . .
H7 H 0.172652 0.717675 0.338672 0.071 Uiso 1 1 calc R U . . .
C34 C 0.61089(19) 0.8947(3) 0.8413(4) 0.0626(11) Uani 1 1 d . . . . .
C11 C 0.2890(2) 0.5161(3) 0.2685(4) 0.0629(11) Uani 1 1 d . . . . .
C29 C 0.54830(19) 0.8702(2) 0.7860(4) 0.0597(11) Uani 1 1 d . . . . .
C4 C 0.18447(19) 0.8271(3) 0.5909(4) 0.0607(11) Uani 1 1 d . . . . .
H4 H 0.188280 0.855939 0.655449 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3333(2) 0.5735(3) 0.2804(4) 0.0632(11) Uani 1 1 d . . . . .
H12 H 0.364162 0.568322 0.243497 0.076 Uiso 1 1 calc R U . . .
C13 C 0.33389(18) 0.6372(3) 0.3439(4) 0.0582(10) Uani 1 1 d . . . . .
H13 H 0.365968 0.674046 0.351741 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3781(2) 0.6311(3) 0.6350(4) 0.0673(12) Uani 1 1 d . . . . .
H16 H 0.337501 0.611890 0.604906 0.081 Uiso 1 1 calc R U . . .
C3 C 0.23634(19) 0.7946(3) 0.5726(4) 0.0600(11) Uani 1 1 d . . . . .
H3 H 0.275053 0.802235 0.625025 0.072 Uiso 1 1 calc R U . . .
C30 C 0.5033(2) 0.8812(3) 0.8418(4) 0.0664(12) Uani 1 1 d . . . . .
H30 H 0.461987 0.866389 0.806546 0.080 Uiso 1 1 calc R U . . .
C6 C 0.12430(18) 0.7765(3) 0.4228(4) 0.0655(12) Uani 1 1 d . . . . .
H6 H 0.085630 0.769726 0.369961 0.079 Uiso 1 1 calc R U . . .
C9 C 0.24451(19) 0.5913(2) 0.3854(4) 0.0599(10) Uani 1 1 d . . . . .
H9 H 0.213370 0.596433 0.421717 0.072 Uiso 1 1 calc R U . . .
C35 C 0.65803(19) 0.8808(3) 0.7925(4) 0.0630(12) Uani 1 1 d . . . . .
C25 C 0.34377(19) 0.9458(3) 0.4040(4) 0.0696(12) Uani 1 1 d . . . . .
H25 H 0.315749 0.976905 0.351750 0.084 Uiso 1 1 calc R U . . .
C37 C 0.6928(2) 0.8257(3) 0.6410(4) 0.0671(12) Uani 1 1 d . . . . .
H37 H 0.734248 0.840205 0.675914 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4194(2) 0.5882(3) 0.7092(4) 0.0751(13) Uani 1 1 d . . . . .
H17 H 0.407295 0.539607 0.730433 0.090 Uiso 1 1 calc R U . . .
C40 C 0.5717(2) 0.7855(3) 0.5324(4) 0.0691(12) Uani 1 1 d . . . . .
H40 H 0.530608 0.772434 0.493265 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4968(2) 0.6840(3) 0.7280(4) 0.0693(12) Uani 1 1 d . . . . .
H19 H 0.537820 0.701383 0.759847 0.083 Uiso 1 1 calc R U . . .
C38 C 0.6800(2) 0.7888(3) 0.5448(4) 0.0738(13) Uani 1 1 d . . . . .
H38 H 0.712556 0.775871 0.514430 0.089 Uiso 1 1 calc R U . . .
C42 C 0.7205(2) 0.9036(3) 0.8448(4) 0.0710(13) Uani 1 1 d . . . . .
C24 C 0.4025(2) 0.9763(3) 0.4627(5) 0.0759(14) Uani 1 1 d . . . . .
H24 H 0.412757 1.028099 0.451587 0.091 Uiso 1 1 calc R U . . .
C53A C 0.0679(3) 0.8512(4) 0.5387(8) 0.068(2) Uani 0.72(2) 1 d D . P A 1
C33 C 0.6226(2) 0.9290(3) 0.9456(4) 0.0702(13) Uani 1 1 d . . . . .
H33 H 0.663023 0.946336 0.981789 0.084 Uiso 1 1 calc R U . . .
C39 C 0.6181(2) 0.7691(3) 0.4883(4) 0.0717(12) Uani 1 1 d . . . . .
H39 H 0.609410 0.744427 0.419470 0.086 Uiso 1 1 calc R U . . .
C57 C 0.2871(2) 0.4465(3) 0.1953(4) 0.0753(13) Uani 1 1 d D U . . .
C43 C 0.7741(2) 0.9191(3) 0.8781(4) 0.0768(14) Uani 1 1 d . . . . .
C32 C 0.5769(2) 0.9373(3) 0.9947(4) 0.0776(14) Uani 1 1 d . . . . .
H32 H 0.585940 0.960583 1.064453 0.093 Uiso 1 1 calc R U . . .
C18 C 0.4802(2) 0.6147(3) 0.7555(5) 0.0803(14) Uani 1 1 d . . . . .
H18 H 0.509183 0.583507 0.805947 0.096 Uiso 1 1 calc R U . . .
C31 C 0.5159(2) 0.9118(3) 0.9436(4) 0.0762(13) Uani 1 1 d . . . . .
H31 H 0.484543 0.916112 0.979554 0.091 Uiso 1 1 calc R U . . .
C50 C 0.8673(3) 1.0264(4) 0.8354(6) 0.0989(19) Uani 1 1 d . . . . .
H50 H 0.912537 1.036691 0.850533 0.119 Uiso 1 1 calc R U . . .
C47 C 0.8869(3) 0.9464(6) 1.0621(7) 0.132(3) Uani 1 1 d . . . . .
H47 H 0.862121 0.989166 1.081160 0.158 Uiso 1 1 calc R U . . .
C58A C 0.2357(6) 0.4559(9) 0.0921(9) 0.097(4) Uani 0.670(15) 1 d D U P B 1
H58A H 0.195928 0.455319 0.108915 0.145 Uiso 0.670(15) 1 calc R U P B 1
H58B H 0.237073 0.413535 0.042339 0.145 Uiso 0.670(15) 1 calc R U P B 1
H58C H 0.240600 0.504980 0.057760 0.145 Uiso 0.670(15) 1 calc R U P B 1
C52 C 0.8380(5) 1.0960(4) 0.8743(8) 0.149(4) Uani 1 1 d . . . . .
H52A H 0.793049 1.093230 0.845061 0.223 Uiso 1 1 calc R U . . .
H52B H 0.853126 1.143299 0.848777 0.223 Uiso 1 1 calc R U . . .
H52C H 0.849189 1.096130 0.953925 0.223 Uiso 1 1 calc R U . . .
C55A C 0.0265(6) 0.8884(10) 0.4382(11) 0.117(4) Uani 0.72(2) 1 d D U P A 1
H55A H -0.010193 0.909262 0.454647 0.175 Uiso 0.72(2) 1 calc R U P A 1
H55B H 0.014033 0.850057 0.380136 0.175 Uiso 0.72(2) 1 calc R U P A 1
H55C H 0.048932 0.930242 0.414579 0.175 Uiso 0.72(2) 1 calc R U P A 1
C54A C 0.0819(4) 0.9082(8) 0.6315(11) 0.096(4) Uani 0.72(2) 1 d D U P A 1
H54A H 0.043099 0.927247 0.642193 0.144 Uiso 0.72(2) 1 calc R U P A 1
H54B H 0.105375 0.951481 0.614348 0.144 Uiso 0.72(2) 1 calc R U P A 1
H54C H 0.106177 0.882905 0.698131 0.144 Uiso 0.72(2) 1 calc R U P A 1
C56A C 0.0331(6) 0.7815(8) 0.5721(15) 0.113(4) Uani 0.72(2) 1 d D U P A 1
H56A H 0.063230 0.745845 0.617410 0.170 Uiso 0.72(2) 1 calc R U P A 1
H56B H 0.008968 0.754719 0.506666 0.170 Uiso 0.72(2) 1 calc R U P A 1
H56C H 0.005425 0.800291 0.613311 0.170 Uiso 0.72(2) 1 calc R U P A 1
C51 C 0.8395(4) 1.0199(5) 0.7096(6) 0.129(3) Uani 1 1 d . . . . .
H51A H 0.855693 0.973603 0.683371 0.193 Uiso 1 1 calc R U . . .
H51B H 0.851036 1.065399 0.674570 0.193 Uiso 1 1 calc R U . . .
H51C H 0.794467 1.016476 0.691927 0.193 Uiso 1 1 calc R U . . .
C60A C 0.2807(6) 0.3724(5) 0.2543(8) 0.088(3) Uani 0.670(15) 1 d D U P B 1
H60A H 0.313469 0.369855 0.323182 0.131 Uiso 0.670(15) 1 calc R U P B 1
H60B H 0.284276 0.328222 0.208847 0.131 Uiso 0.670(15) 1 calc R U P B 1
H60C H 0.240381 0.371284 0.268918 0.131 Uiso 0.670(15) 1 calc R U P B 1
C49 C 0.8761(5) 0.8798(7) 1.1254(9) 0.171(4) Uani 1 1 d . . . . .
H49A H 0.831698 0.874371 1.116453 0.257 Uiso 1 1 calc R U . . .
H49B H 0.897629 0.887637 1.202462 0.257 Uiso 1 1 calc R U . . .
H49C H 0.891677 0.833073 1.099380 0.257 Uiso 1 1 calc R U . . .
C59A C 0.3496(4) 0.4373(8) 0.1680(12) 0.099(3) Uani 0.670(15) 1 d D U P B 1
H59A H 0.356352 0.482059 0.126157 0.149 Uiso 0.670(15) 1 calc R U P B 1
H59B H 0.348589 0.390485 0.124965 0.149 Uiso 0.670(15) 1 calc R U P B 1
H59C H 0.383149 0.433720 0.235603 0.149 Uiso 0.670(15) 1 calc R U P B 1
C44 C 0.8902(4) 0.8494(5) 0.8609(9) 0.147(2) Uani 1 1 d D U . . .
H44 H 0.926314 0.846695 0.927286 0.177 Uiso 1 1 calc R U . . .
C46 C 0.8664(4) 0.7739(5) 0.8814(11) 0.193(4) Uani 1 1 d D U . . .
H46A H 0.828711 0.762179 0.823474 0.290 Uiso 1 1 calc R U . . .
H46B H 0.856920 0.774906 0.951580 0.290 Uiso 1 1 calc R U . . .
H46C H 0.897492 0.734290 0.882949 0.290 Uiso 1 1 calc R U . . .
C48 C 0.9525(4) 0.9726(11) 1.1016(8) 0.267(10) Uani 1 1 d . . . . .
H48A H 0.979867 0.931351 1.091076 0.400 Uiso 1 1 calc R U . . .
H48B H 0.962343 0.985457 1.179072 0.400 Uiso 1 1 calc R U . . .
H48C H 0.958293 1.018210 1.060511 0.400 Uiso 1 1 calc R U . . .
C59 C 0.3467(9) 0.4031(15) 0.220(2) 0.101(5) Uani 0.330(15) 1 d D U P B 2
H59D H 0.381254 0.439297 0.242897 0.152 Uiso 0.330(15) 1 calc R U P B 2
H59E H 0.349419 0.375582 0.154771 0.152 Uiso 0.330(15) 1 calc R U P B 2
H59F H 0.348492 0.366135 0.278570 0.152 Uiso 0.330(15) 1 calc R U P B 2
C58 C 0.2584(12) 0.4730(18) 0.0795(14) 0.087(6) Uani 0.330(15) 1 d D U P B 2
H58D H 0.216012 0.490339 0.071425 0.130 Uiso 0.330(15) 1 calc R U P B 2
H58E H 0.257892 0.430128 0.029500 0.130 Uiso 0.330(15) 1 calc R U P B 2
H58F H 0.282659 0.515521 0.062659 0.130 Uiso 0.330(15) 1 calc R U P B 2
C60 C 0.2412(11) 0.3815(11) 0.209(2) 0.099(5) Uani 0.330(15) 1 d D U P B 2
H60D H 0.241169 0.378763 0.285700 0.148 Uiso 0.330(15) 1 calc R U P B 2
H60E H 0.254468 0.331938 0.187074 0.148 Uiso 0.330(15) 1 calc R U P B 2
H60F H 0.199503 0.393414 0.163873 0.148 Uiso 0.330(15) 1 calc R U P B 2
C54 C 0.0792(11) 0.9362(15) 0.571(3) 0.107(6) Uani 0.28(2) 1 d D U P A 2
H54D H 0.045097 0.953809 0.598757 0.160 Uiso 0.28(2) 1 calc R U P A 2
H54E H 0.082550 0.969666 0.511756 0.160 Uiso 0.28(2) 1 calc R U P A 2
H54F H 0.117832 0.937998 0.630202 0.160 Uiso 0.28(2) 1 calc R U P A 2
C53 C 0.0670(9) 0.8546(14) 0.530(2) 0.108(6) Uani 0.28(2) 1 d D U P A 2
C55 C 0.0144(13) 0.854(2) 0.428(3) 0.114(8) Uani 0.28(2) 1 d D U P A 2
H55D H -0.004393 0.802557 0.417676 0.170 Uiso 0.28(2) 1 calc R U P A 2
H55E H 0.029736 0.866750 0.366024 0.170 Uiso 0.28(2) 1 calc R U P A 2
H55F H -0.016609 0.891850 0.434254 0.170 Uiso 0.28(2) 1 calc R U P A 2
C56 C 0.0497(14) 0.804(2) 0.618(3) 0.105(6) Uani 0.28(2) 1 d D U P A 2
H56D H 0.079891 0.812049 0.689038 0.158 Uiso 0.28(2) 1 calc R U P A 2
H56E H 0.049948 0.749362 0.597989 0.158 Uiso 0.28(2) 1 calc R U P A 2
H56F H 0.008475 0.817898 0.622738 0.158 Uiso 0.28(2) 1 calc R U P A 2
C45 C 0.9274(7) 0.8535(8) 0.7907(10) 0.231(5) Uani 1 1 d D U . . .
H45A H 0.901345 0.857649 0.715528 0.347 Uiso 1 1 calc R U . . .
H45B H 0.952841 0.806995 0.798463 0.347 Uiso 1 1 calc R U . . .
H45C H 0.954239 0.898815 0.808676 0.347 Uiso 1 1 calc R U . . .
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
C43 Si1 C47 105.5(3) . . ?
C43 Si1 C44 104.7(3) . . ?
C50 Si1 C43 107.0(3) . . ?
C50 Si1 C47 114.0(4) . . ?
C50 Si1 C44 114.0(4) . . ?
C44 Si1 C47 110.7(5) . . ?
C7 C2 C1 122.6(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C7 116.0(4) . . ?
C27 C14 C15 119.5(4) . . ?
C27 C14 C1 121.2(4) . . ?
C15 C14 C1 119.3(4) . . ?
C14 C27 C22 120.2(4) . . ?
C14 C27 C26 122.4(4) . . ?
C26 C27 C22 117.4(4) . . ?
C22 C21 C28 120.8(4) . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 C28 119.2(4) . . ?
C21 C22 C27 119.7(4) . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 C27 118.9(4) . . ?
C14 C15 C20 119.9(4) . . ?
C14 C15 C16 122.5(4) . . ?
C16 C15 C20 117.5(4) . . ?
C13 C8 C1 120.6(4) . . ?
C9 C8 C1 124.0(4) . . ?
C9 C8 C13 115.3(4) . . ?
C2 C1 C14 119.5(4) . . ?
C8 C1 C2 122.2(4) . . ?
C8 C1 C14 118.3(4) . . ?
C28 C41 C36 119.0(4) . . ?
C28 C41 C40 122.6(4) . . ?
C40 C41 C36 118.4(4) . . ?
C21 C20 C15 120.5(4) . . ?
C21 C20 C19 121.4(4) . . ?
C15 C20 C19 118.1(4) . . ?
C35 C36 C41 120.1(4) . . ?
C35 C36 C37 122.4(4) . . ?
C37 C36 C41 117.5(4) . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C53A 121.8(5) . . ?
C4 C5 C53 124.1(11) . . ?
C6 C5 C53A 121.6(5) . . ?
C6 C5 C53 119.2(11) . . ?
C41 C28 C21 118.7(4) . . ?
C29 C28 C21 120.0(4) . . ?
C29 C28 C41 121.1(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 H26 119.1 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C35 C34 C29 119.2(4) . . ?
C35 C34 C33 122.1(4) . . ?
C33 C34 C29 118.7(4) . . ?
C10 C11 C57 121.2(4) . . ?
C12 C11 C10 116.6(4) . . ?
C12 C11 C57 122.2(4) . . ?
C28 C29 C34 119.9(4) . . ?
C28 C29 C30 123.2(4) . . ?
C30 C29 C34 116.9(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C29 C30 H30 118.3 . . ?
C31 C30 C29 123.4(4) . . ?
C31 C30 H30 118.3 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C8 C9 H9 118.3 . . ?
C10 C9 C8 123.4(4) . . ?
C10 C9 H9 118.3 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 C42 118.5(4) . . ?
C34 C35 C42 120.9(4) . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(4) . . ?
C38 C37 H37 119.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C43 C42 C35 172.3(6) . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C5 C53A C56A 106.8(6) . . ?
C55A C53A C5 111.1(7) . . ?
C55A C53A C54A 109.4(8) . . ?
C55A C53A C56A 109.2(8) . . ?
C54A C53A C5 112.6(6) . . ?
C54A C53A C56A 107.6(9) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.1(4) . . ?
C32 C33 H33 119.4 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C11 C57 C59A 110.4(5) . . ?
C11 C57 C60 113.9(9) . . ?
C58A C57 C11 109.7(7) . . ?
C58A C57 C60A 111.9(8) . . ?
C58A C57 C59A 109.7(8) . . ?
C60A C57 C11 110.9(5) . . ?
C60A C57 C59A 104.1(7) . . ?
C59 C57 C11 113.7(10) . . ?
C59 C57 C58 118.1(15) . . ?
C59 C57 C60 101.3(14) . . ?
C58 C57 C11 107.0(13) . . ?
C58 C57 C60 102.4(14) . . ?
C42 C43 Si1 171.1(5) . . ?
C33 C32 H32 119.4 . . ?
C33 C32 C31 121.2(5) . . ?
C31 C32 H32 119.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C30 C31 C32 118.6(5) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
Si1 C50 H50 107.8 . . ?
C52 C50 Si1 112.0(5) . . ?
C52 C50 H50 107.8 . . ?
C52 C50 C51 108.0(7) . . ?
C51 C50 Si1 113.3(5) . . ?
C51 C50 H50 107.8 . . ?
Si1 C47 H47 105.0 . . ?
C49 C47 Si1 116.5(7) . . ?
C49 C47 H47 105.0 . . ?
C49 C47 C48 110.8(9) . . ?
C48 C47 Si1 113.2(6) . . ?
C48 C47 H47 105.0 . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
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 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
Si1 C44 H44 93.3 . . ?
C46 C44 Si1 118.5(7) . . ?
C46 C44 H44 93.3 . . ?
C45 C44 Si1 121.9(8) . . ?
C45 C44 H44 93.3 . . ?
C45 C44 C46 118.6(10) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C57 C59 H59D 109.5 . . ?
C57 C59 H59E 109.5 . . ?
C57 C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C57 C58 H58D 109.5 . . ?
C57 C58 H58E 109.5 . . ?
C57 C58 H58F 109.5 . . ?
H58D C58 H58E 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C57 C60 H60D 109.5 . . ?
C57 C60 H60E 109.5 . . ?
C57 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
C5 C53 C56 104.8(16) . . ?
C54 C53 C5 110.0(15) . . ?
C54 C53 C56 110(2) . . ?
C55 C53 C5 113.6(18) . . ?
C55 C53 C54 109.4(19) . . ?
C55 C53 C56 109(2) . . ?
C53 C55 H55D 109.5 . . ?
C53 C55 H55E 109.5 . . ?
C53 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C53 C56 H56D 109.5 . . ?
C53 C56 H56E 109.5 . . ?
C53 C56 H56F 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Si1 C43 1.852(5) . ?
Si1 C50 1.847(7) . ?
Si1 C47 1.894(8) . ?
Si1 C44 1.872(9) . ?
C2 C1 1.457(6) . ?
C2 C7 1.408(6) . ?
C2 C3 1.380(6) . ?
C14 C27 1.407(6) . ?
C14 C15 1.420(6) . ?
C14 C1 1.487(5) . ?
C27 C22 1.439(5) . ?
C27 C26 1.430(6) . ?
C21 C22 1.412(6) . ?
C21 C20 1.398(6) . ?
C21 C28 1.508(5) . ?
C22 C23 1.420(6) . ?
C15 C20 1.430(6) . ?
C15 C16 1.422(6) . ?
C8 C1 1.452(6) . ?
C8 C13 1.409(6) . ?
C8 C9 1.389(6) . ?
C41 C36 1.451(6) . ?
C41 C28 1.399(6) . ?
C41 C40 1.414(7) . ?
C20 C19 1.436(6) . ?
C36 C35 1.398(7) . ?
C36 C37 1.433(7) . ?
C5 C4 1.390(6) . ?
C5 C6 1.394(7) . ?
C5 C53A 1.541(7) . ?
C5 C53 1.539(16) . ?
C28 C29 1.391(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.350(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.343(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(6) . ?
C10 C9 1.368(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.372(6) . ?
C34 C29 1.455(6) . ?
C34 C35 1.399(7) . ?
C34 C33 1.418(7) . ?
C11 C12 1.389(6) . ?
C11 C57 1.524(7) . ?
C29 C30 1.409(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(6) . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.353(7) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.363(7) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C35 C42 1.436(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.429(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.346(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.352(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.337(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.423(7) . ?
C42 C43 1.196(6) . ?
C24 H24 0.9500 . ?
C53A C55A 1.507(11) . ?
C53A C54A 1.512(10) . ?
C53A C56A 1.566(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.356(7) . ?
C39 H39 0.9500 . ?
C57 C58A 1.503(10) . ?
C57 C60A 1.520(10) . ?
C57 C59A 1.554(10) . ?
C57 C59 1.497(15) . ?
C57 C58 1.514(16) . ?
C57 C60 1.575(16) . ?
C32 H32 0.9500 . ?
C32 C31 1.419(7) . ?
C18 H18 0.9500 . ?
C31 H31 0.9500 . ?
C50 H50 1.0000 . ?
C50 C52 1.527(9) . ?
C50 C51 1.560(10) . ?
C47 H47 1.0000 . ?
C47 C49 1.472(12) . ?
C47 C48 1.495(10) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C46 1.470(9) . ?
C44 C45 1.393(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C54 C53 1.510(18) . ?
C53 C55 1.501(18) . ?
C53 C56 1.563(19) . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C7 C6 C5 1.6(8) . . . . ?
C14 C27 C22 C21 3.2(6) . . . . ?
C14 C27 C22 C23 -177.5(4) . . . . ?
C14 C27 C26 C25 177.5(5) . . . . ?
C14 C15 C20 C21 3.0(6) . . . . ?
C14 C15 C20 C19 -178.1(4) . . . . ?
C14 C15 C16 C17 179.6(5) . . . . ?
C27 C14 C15 C20 -3.3(6) . . . . ?
C27 C14 C15 C16 174.2(4) . . . . ?
C27 C14 C1 C2 -65.7(6) . . . . ?
C27 C14 C1 C8 117.2(5) . . . . ?
C27 C22 C23 C24 -0.5(7) . . . . ?
C27 C26 C25 C24 0.4(8) . . . . ?
C21 C22 C23 C24 178.9(5) . . . . ?
C21 C20 C19 C18 176.1(5) . . . . ?
C21 C28 C29 C34 177.3(4) . . . . ?
C21 C28 C29 C30 -0.8(7) . . . . ?
C22 C27 C26 C25 -3.1(6) . . . . ?
C22 C21 C20 C15 0.5(6) . . . . ?
C22 C21 C20 C19 -178.4(4) . . . . ?
C22 C21 C28 C41 -92.1(5) . . . . ?
C22 C21 C28 C29 92.9(5) . . . . ?
C22 C23 C24 C25 -2.3(8) . . . . ?
C15 C14 C27 C22 0.3(6) . . . . ?
C15 C14 C27 C26 179.7(4) . . . . ?
C15 C14 C1 C2 115.3(5) . . . . ?
C15 C14 C1 C8 -61.8(5) . . . . ?
C15 C20 C19 C18 -2.8(7) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C1 C2 C7 C6 179.0(4) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C1 C14 C27 C22 -178.8(4) . . . . ?
C1 C14 C27 C26 0.7(6) . . . . ?
C1 C14 C15 C20 175.7(4) . . . . ?
C1 C14 C15 C16 -6.7(6) . . . . ?
C1 C8 C13 C12 179.5(4) . . . . ?
C1 C8 C9 C10 -178.4(4) . . . . ?
C41 C36 C35 C34 2.2(7) . . . . ?
C41 C36 C35 C42 -178.4(4) . . . . ?
C41 C36 C37 C38 -0.8(7) . . . . ?
C41 C28 C29 C34 2.5(7) . . . . ?
C41 C28 C29 C30 -175.7(4) . . . . ?
C41 C40 C39 C38 -0.7(8) . . . . ?
C20 C21 C22 C27 -3.5(6) . . . . ?
C20 C21 C22 C23 177.2(4) . . . . ?
C20 C21 C28 C41 88.7(5) . . . . ?
C20 C21 C28 C29 -86.3(5) . . . . ?
C20 C15 C16 C17 -2.8(7) . . . . ?
C20 C19 C18 C17 -0.3(9) . . . . ?
C36 C41 C28 C21 -175.3(4) . . . . ?
C36 C41 C28 C29 -0.4(6) . . . . ?
C36 C41 C40 C39 2.3(7) . . . . ?
C36 C37 C38 C39 2.6(8) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?
C28 C21 C22 C27 177.3(4) . . . . ?
C28 C21 C22 C23 -2.0(6) . . . . ?
C28 C21 C20 C15 179.7(4) . . . . ?
C28 C21 C20 C19 0.8(7) . . . . ?
C28 C41 C36 C35 -1.9(6) . . . . ?
C28 C41 C36 C37 177.9(4) . . . . ?
C28 C41 C40 C39 -177.1(4) . . . . ?
C28 C29 C30 C31 177.1(5) . . . . ?
C26 C27 C22 C21 -176.3(4) . . . . ?
C26 C27 C22 C23 3.1(6) . . . . ?
C26 C25 C24 C23 2.4(8) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C10 C11 C57 C58A 73.2(9) . . . . ?
C10 C11 C57 C60A -50.9(8) . . . . ?
C10 C11 C57 C59A -165.7(8) . . . . ?
C10 C11 C57 C59 -128.5(15) . . . . ?
C10 C11 C57 C58 99.3(12) . . . . ?
C10 C11 C57 C60 -13.2(13) . . . . ?
C7 C2 C1 C14 156.0(4) . . . . ?
C7 C2 C1 C8 -27.0(6) . . . . ?
C7 C2 C3 C4 2.5(7) . . . . ?
C34 C29 C30 C31 -1.1(7) . . . . ?
C34 C33 C32 C31 0.2(8) . . . . ?
C11 C10 C9 C8 0.2(7) . . . . ?
C11 C12 C13 C8 -2.3(7) . . . . ?
C29 C34 C35 C36 -0.2(7) . . . . ?
C29 C34 C35 C42 -179.5(4) . . . . ?
C29 C34 C33 C32 1.5(7) . . . . ?
C29 C30 C31 C32 2.9(8) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C4 C5 C53A C55A 137.5(9) . . . . ?
C4 C5 C53A C54A 14.3(11) . . . . ?
C4 C5 C53A C56A -103.5(9) . . . . ?
C4 C5 C53 C54 42(3) . . . . ?
C4 C5 C53 C55 165(2) . . . . ?
C4 C5 C53 C56 -76(2) . . . . ?
C12 C11 C57 C58A -104.0(8) . . . . ?
C12 C11 C57 C60A 131.9(7) . . . . ?
C12 C11 C57 C59A 17.0(9) . . . . ?
C12 C11 C57 C59 54.3(15) . . . . ?
C12 C11 C57 C58 -78.0(12) . . . . ?
C12 C11 C57 C60 169.6(12) . . . . ?
C13 C8 C1 C2 151.6(4) . . . . ?
C13 C8 C1 C14 -31.3(6) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
C16 C15 C20 C21 -174.7(4) . . . . ?
C16 C15 C20 C19 4.2(6) . . . . ?
C16 C17 C18 C19 1.8(9) . . . . ?
C3 C2 C1 C14 -21.9(6) . . . . ?
C3 C2 C1 C8 155.1(4) . . . . ?
C3 C2 C7 C6 -3.0(6) . . . . ?
C6 C5 C4 C3 -0.9(7) . . . . ?
C6 C5 C53A C55A -44.7(11) . . . . ?
C6 C5 C53A C54A -167.9(8) . . . . ?
C6 C5 C53A C56A 74.3(10) . . . . ?
C6 C5 C53 C54 -135(2) . . . . ?
C6 C5 C53 C55 -12(3) . . . . ?
C6 C5 C53 C56 107(2) . . . . ?
C9 C8 C1 C2 -31.8(7) . . . . ?
C9 C8 C1 C14 145.3(4) . . . . ?
C9 C8 C13 C12 2.6(6) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C9 C10 C11 C57 -177.0(4) . . . . ?
C35 C36 C37 C38 179.0(5) . . . . ?
C35 C34 C29 C28 -2.2(6) . . . . ?
C35 C34 C29 C30 176.1(4) . . . . ?
C35 C34 C33 C32 -175.6(5) . . . . ?
C37 C36 C35 C34 -177.6(4) . . . . ?
C37 C36 C35 C42 1.7(7) . . . . ?
C37 C38 C39 C40 -1.8(8) . . . . ?
C40 C41 C36 C35 178.6(4) . . . . ?
C40 C41 C36 C37 -1.6(6) . . . . ?
C40 C41 C28 C21 4.1(7) . . . . ?
C40 C41 C28 C29 179.0(4) . . . . ?
C53A C5 C4 C3 177.0(5) . . . . ?
C53A C5 C6 C7 -177.5(5) . . . . ?
C33 C34 C29 C28 -179.3(4) . . . . ?
C33 C34 C29 C30 -1.1(6) . . . . ?
C33 C34 C35 C36 176.9(4) . . . . ?
C33 C34 C35 C42 -2.4(7) . . . . ?
C33 C32 C31 C30 -2.4(8) . . . . ?
C57 C11 C12 C13 178.1(4) . . . . ?
C43 Si1 C50 C52 62.3(6) . . . . ?
C43 Si1 C50 C51 -60.1(5) . . . . ?
C43 Si1 C47 C49 58.0(7) . . . . ?
C43 Si1 C47 C48 -171.8(9) . . . . ?
C43 Si1 C44 C46 -40.7(10) . . . . ?
C43 Si1 C44 C45 127.8(10) . . . . ?
C50 Si1 C47 C49 175.0(6) . . . . ?
C50 Si1 C47 C48 -54.8(10) . . . . ?
C50 Si1 C44 C46 -157.4(8) . . . . ?
C50 Si1 C44 C45 11.1(12) . . . . ?
C47 Si1 C50 C52 -53.9(6) . . . . ?
C47 Si1 C50 C51 -176.3(5) . . . . ?
C47 Si1 C44 C46 72.5(9) . . . . ?
C47 Si1 C44 C45 -119.0(11) . . . . ?
C44 Si1 C50 C52 177.6(6) . . . . ?
C44 Si1 C50 C51 55.2(6) . . . . ?
C44 Si1 C47 C49 -54.8(7) . . . . ?
C44 Si1 C47 C48 75.4(10) . . . . ?
C53 C5 C4 C3 -178.6(13) . . . . ?
C53 C5 C6 C7 178.2(12) . . . . ?
