#------------------------------------------------------------------------------
#$Date: 2020-09-17 04:11:25 +0300 (Thu, 17 Sep 2020) $
#$Revision: 256482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559100.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_1559100
loop_
_publ_author_name
'Jousselin-Oba, Tanguy'
'Mamada, Masashi'
'Okazawa, Atsushi'
'Marrot, Jérome'
'Ishida, Takayuki'
'Adachi, Chihaya'
'Yassar, Abderrahim'
'Frigoli, Michel'
_publ_section_title
;
 Modulating the ground state, stability and charge transport in OFETs of
 biradicaloid Hexahydro-diindenopyrene derivatives and a proposed method
 to estimate the biradical character
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04583G
_journal_year                    2020
_chemical_formula_moiety         'C60 H66 Si2, 2(C9 H12)'
_chemical_formula_sum            'C78 H90 Si2'
_chemical_formula_weight         1083.67
_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_creation_date             2020-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.626(4)
_cell_angle_beta                 104.748(6)
_cell_angle_gamma                98.811(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8789(6)
_cell_length_b                   12.7356(5)
_cell_length_c                   14.6701(9)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.8930
_cell_measurement_theta_min      2.4180
_cell_volume                     1547.94(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -47.00   0.50   45.00    --    4.70  45.00  90.00   56
  2  ω    -39.00  83.00   0.50   45.00    --    4.70  45.00  90.00  244
  3  ω    -72.00  12.00   0.50   45.00    --    4.70  45.00  30.00  168
  4  ω     39.00  87.00   0.50   45.00    --    4.70  45.00  30.00   96
  5  ω    -31.00  64.00   0.50   45.00    --    4.70  45.00 150.00  190
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0174465000
_diffrn_orient_matrix_UB_12      -0.0045327000
_diffrn_orient_matrix_UB_13      -0.0506184000
_diffrn_orient_matrix_UB_21      0.0088038000
_diffrn_orient_matrix_UB_22      0.0573170000
_diffrn_orient_matrix_UB_23      0.0068007000
_diffrn_orient_matrix_UB_31      0.0821128000
_diffrn_orient_matrix_UB_32      0.0050731000
_diffrn_orient_matrix_UB_33      0.0036526000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17632
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.441
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       plate
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0585
_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)+(0.0560P)²+1.5843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4914
_reflns_number_total             6212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04583g2.cif
_cod_data_source_block           opera2002a
_cod_original_cell_volume        1547.92(16)
_cod_database_code               1559100
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     100K
_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   0.999
_shelx_estimated_absorpt_t_min   0.990
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00U(H00U), C00Z(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00I(H00E,H00F), C00P(H00I,H00J)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00G(H00G), C00H(H00H), C00L(H00L), C00M(H00M),
 C00N(H00X), C00O(H00Y), C00R(H00)
2.d Idealised Me refined as rotating group:
 C00T(H00K,H00N,H00O), C00W(H00P,H00R,H00S), C00X(H0AA,H,HA), C00Y(H00T,H00V,
 H00W), C010(H01J,H01K,H01L), C011(H01A,H01B,H01C), C012(H01M,H01N,H01O),
 C013(H01D,H01E,H01F), C014(H01G,H01H,H01I)
;
_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 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.908
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
Si1 Si 0.33696(7) 0.49745(5) 0.29752(4) 0.02148(17) Uani 1 1 d . . . . .
C5 C 0.5239(2) 0.87325(16) 0.55806(14) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.5943(2) 0.81858(16) 0.49012(15) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.7640(2) 0.98485(16) 0.56766(14) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.5162(2) 0.71618(17) 0.42882(15) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.6284(2) 0.97641(16) 0.60774(14) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.7401(2) 0.88499(16) 0.49731(14) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.3399(2) 0.90584(16) 0.64951(15) 0.0171(4) Uani 1 1 d . . . . .
C19 C 1.0107(2) 1.05138(16) 0.53393(14) 0.0159(4) Uani 1 1 d . . . . .
C18 C 1.1453(2) 1.13273(16) 0.55168(14) 0.0158(4) Uani 1 1 d . . . . .
C12 C 0.4430(3) 1.00773(16) 0.69999(15) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.1973(3) 0.87497(17) 0.67249(16) 0.0212(5) Uani 1 1 d . . . . .
H8 H 0.128145 0.807336 0.639105 0.025 Uiso 1 1 calc R . . . .
C6 C 0.3847(2) 0.83917(16) 0.57805(15) 0.0170(4) Uani 1 1 d . . . . .
H6 H 0.318132 0.770847 0.544005 0.020 Uiso 1 1 calc R . . . .
C14 C 0.8920(2) 1.06713(16) 0.58377(14) 0.0160(4) Uani 1 1 d . . . . .
C17 C 1.1700(3) 1.23929(16) 0.62095(16) 0.0193(5) Uani 1 1 d . . . . .
H17A H 1.229466 1.297712 0.599141 0.023 Uiso 1 1 calc R . . . .
H17B H 1.234507 1.235154 0.685606 0.023 Uiso 1 1 calc R . . . .
C11 C 0.3982(3) 1.07282(17) 0.77213(16) 0.0217(5) Uani 1 1 d . . . . .
H11 H 0.465898 1.140495 0.806942 0.026 Uiso 1 1 calc R . . . .
C10 C 0.2588(3) 1.04015(18) 0.79286(17) 0.0245(5) Uani 1 1 d . . . . .
H10 H 0.230862 1.084971 0.841926 0.029 Uiso 1 1 calc R . . . .
C16 C 1.0125(3) 1.26709(16) 0.62787(17) 0.0216(5) Uani 1 1 d . . . . .
H16A H 0.954614 1.282009 0.565744 0.026 Uiso 1 1 calc R . . . .
H16B H 1.032493 1.333623 0.678669 0.026 Uiso 1 1 calc R . . . .
C35 C 0.2688(3) 0.12662(18) 0.07394(16) 0.0264(5) Uani 1 1 d . . . . .
C21 C 0.4430(3) 0.62838(17) 0.37905(15) 0.0205(5) Uani 1 1 d . . . . .
C13 C 0.5873(2) 1.04086(16) 0.67792(15) 0.0173(4) Uani 1 1 d . . . . .
H13 H 0.655806 1.108413 0.712223 0.021 Uiso 1 1 calc R . . . .
C9 C 0.1568(3) 0.94047(18) 0.74178(16) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.059346 0.918773 0.755683 0.029 Uiso 1 1 calc R . . . .
C36 C 0.4293(3) 0.12760(19) 0.08471(17) 0.0291(5) Uani 1 1 d . . . . .
H36 H 0.479114 0.079898 0.119912 0.035 Uiso 1 1 calc R . . . .
C32 C 0.4433(3) 0.26602(19) -0.00552(17) 0.0286(5) Uani 1 1 d . . . . .
H32 H 0.503315 0.314627 -0.031994 0.034 Uiso 1 1 calc R . . . .
C15 C 0.9110(3) 1.17416(16) 0.65159(16) 0.0207(5) Uani 1 1 d . . . . .
H15A H 0.960649 1.167928 0.718488 0.025 Uiso 1 1 calc R . . . .
H15B H 0.804640 1.190732 0.648256 0.025 Uiso 1 1 calc R . . . .
C28 C 0.2480(3) 0.41079(18) 0.37012(17) 0.0257(5) Uani 1 1 d . . . . .
H28 H 0.335378 0.414397 0.429806 0.031 Uiso 1 1 calc R . . . .
C34 C 0.1971(3) 0.19619(19) 0.02209(17) 0.0281(5) Uani 1 1 d . . . . .
H34 H 0.087505 0.196037 0.014218 0.034 Uiso 1 1 calc R . . . .
C33 C 0.2829(3) 0.26620(19) -0.01860(17) 0.0296(5) Uani 1 1 d . . . . .
C29 C 0.1928(3) 0.29010(19) 0.31938(19) 0.0321(6) Uani 1 1 d . . . . .
H29A H 0.103792 0.281769 0.261463 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.158457 0.248103 0.363322 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.281046 0.263410 0.300967 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.4867(3) 0.43169(19) 0.25265(19) 0.0334(6) Uani 1 1 d . . . . .
H22 H 0.429035 0.359287 0.210316 0.040 Uiso 1 1 calc R . . . .
C31 C 0.5181(3) 0.19674(19) 0.04516(17) 0.0278(5) Uani 1 1 d . . . . .
C30 C 0.1157(3) 0.4539(2) 0.4041(2) 0.0370(6) Uani 1 1 d . . . . .
H30A H 0.154687 0.530172 0.438134 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.083031 0.410701 0.447775 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.024345 0.448338 0.348132 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.1749(3) 0.0509(2) 0.11760(19) 0.0354(6) Uani 1 1 d . . . . .
H39A H 0.185864 -0.023842 0.095854 0.053 Uiso 1 1 calc GR . . . .
H39B H 0.062419 0.055320 0.097206 0.053 Uiso 1 1 calc GR . . . .
H39C H 0.215219 0.071994 0.188149 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.5707(3) 0.4942(2) 0.1934(2) 0.0394(7) Uani 1 1 d . . . . .
H23A H 0.493469 0.496318 0.133022 0.059 Uiso 1 1 calc GR . . . .
H23B H 0.654072 0.457835 0.178788 0.059 Uiso 1 1 calc GR . . . .
H23C H 0.618715 0.568627 0.230338 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.1771(3) 0.5371(2) 0.2029(2) 0.0401(7) Uani 1 1 d . . . . .
H25 H 0.117242 0.577425 0.241149 0.048 Uiso 1 1 calc R . . . .
C38 C 0.2035(4) 0.3391(2) -0.0776(2) 0.0450(7) Uani 1 1 d . . . . .
H38A H 0.257406 0.415033 -0.049144 0.068 Uiso 1 1 calc GR . . . .
H38B H 0.091633 0.329879 -0.078221 0.068 Uiso 1 1 calc GR . . . .
H38C H 0.209929 0.319759 -0.143835 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.2453(3) 0.6195(2) 0.1530(2) 0.0392(6) Uani 1 1 d . . . . .
H27A H 0.323291 0.678554 0.201342 0.059 Uiso 1 1 calc GR . . . .
H27B H 0.159324 0.649341 0.116607 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.297364 0.584015 0.108612 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.6914(3) 0.1957(3) 0.0568(2) 0.0464(7) Uani 1 1 d . . . . .
H37A H 0.752926 0.226666 0.124223 0.070 Uiso 1 1 calc GR . . . .
H37B H 0.729903 0.239225 0.015058 0.070 Uiso 1 1 calc GR . . . .
H37C H 0.704157 0.120695 0.038700 0.070 Uiso 1 1 calc GR . . . .
C26 C 0.0546(4) 0.4448(2) 0.1361(2) 0.0517(8) Uani 1 1 d . . . . .
H26A H 0.106085 0.396184 0.100782 0.078 Uiso 1 1 calc GR . . . .
H26B H -0.021557 0.472820 0.090183 0.078 Uiso 1 1 calc GR . . . .
H26C H -0.001501 0.404533 0.173163 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.6105(4) 0.4110(3) 0.3367(3) 0.0516(8) Uani 1 1 d . . . . .
H24A H 0.674370 0.480602 0.377290 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.680005 0.368140 0.311897 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.557209 0.370748 0.374987 0.077 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 0.0033 0.0016 '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 0.0817 0.0704 '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
C21 Si1 C28 107.54(10) . . ?
C21 Si1 C22 107.72(11) . . ?
C21 Si1 C25 103.43(11) . . ?
C28 Si1 C25 111.82(12) . . ?
C22 Si1 C28 109.39(11) . . ?
C22 Si1 C25 116.38(13) . . ?
C4 C5 C1 108.63(18) . . ?
C6 C5 C1 129.36(19) . . ?
C6 C5 C4 122.01(18) . . ?
C20 C1 C5 121.47(19) . . ?
C2 C1 C5 108.32(17) . . ?
C2 C1 C20 130.19(19) . . ?
C2 C3 C4 107.30(17) . . ?
C14 C3 C4 131.55(19) . . ?
C14 C3 C2 121.09(19) . . ?
C21 C20 C1 176.4(2) . . ?
C5 C4 C3 106.59(17) . . ?
C13 C4 C5 118.66(19) . . ?
C13 C4 C3 134.74(19) . . ?
C1 C2 C3 109.11(18) . . ?
C1 C2 C18 130.25(18) . 2_776 ?
C18 C2 C3 120.64(18) 2_776 . ?
C8 C7 C12 119.11(19) . . ?
C8 C7 C6 122.12(19) . . ?
C6 C7 C12 118.77(19) . . ?
C18 C19 C19 120.4(2) . 2_776 ?
C18 C19 C4 120.35(18) . . ?
C14 C19 C19 119.3(2) . 2_776 ?
C2 C18 C17 119.34(18) 2_776 . ?
C19 C18 C2 119.23(18) . 2_776 ?
C19 C18 C17 121.42(18) . . ?
C11 C12 C7 118.26(19) . . ?
C11 C12 C13 121.55(19) . . ?
C13 C12 C7 120.19(18) . . ?
C9 C8 C7 121.1(2) . . ?
C5 C6 C7 119.80(18) . . ?
C3 C14 C19 119.26(18) . . ?
C3 C14 C15 121.23(19) . . ?
C19 C14 C15 119.51(18) . . ?
C18 C17 C16 111.31(17) . . ?
C10 C11 C12 121.1(2) . . ?
C11 C10 C9 120.2(2) . . ?
C15 C16 C17 110.80(18) . . ?
C36 C35 C39 120.5(2) . . ?
C34 C35 C36 118.8(2) . . ?
C34 C35 C39 120.7(2) . . ?
C20 C21 Si1 176.4(2) . . ?
C4 C13 C12 120.55(19) . . ?
C8 C9 C10 120.2(2) . . ?
C31 C36 C35 121.4(2) . . ?
C31 C32 C33 121.7(2) . . ?
C14 C15 C16 112.37(17) . . ?
C29 C28 Si1 113.31(17) . . ?
C30 C28 Si1 113.26(17) . . ?
C30 C28 C29 110.9(2) . . ?
C35 C34 C33 121.1(2) . . ?
C32 C33 C34 118.6(2) . . ?
C32 C33 C38 120.4(2) . . ?
C34 C33 C38 121.0(2) . . ?
C23 C22 Si1 115.21(18) . . ?
C24 C22 Si1 110.12(19) . . ?
C24 C22 C23 109.1(2) . . ?
C36 C31 C37 120.6(2) . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 C37 121.0(2) . . ?
C27 C25 Si1 112.85(19) . . ?
C26 C25 Si1 115.3(2) . . ?
C26 C25 C27 114.0(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 C21 1.837(2) . ?
Si1 C28 1.879(2) . ?
Si1 C22 1.872(3) . ?
Si1 C25 1.910(3) . ?
C5 C1 1.444(3) . ?
C5 C4 1.442(3) . ?
C5 C6 1.366(3) . ?
C1 C20 1.415(3) . ?
C1 C2 1.403(3) . ?
C3 C4 1.466(3) . ?
C3 C2 1.447(3) . ?
C3 C14 1.364(3) . ?
C20 C15 1.212(3) . ?
C4 C13 1.367(3) . ?
C2 C18 1.411(3) 2_776 ?
C7 C12 1.428(3) . ?
C7 C8 1.407(3) . ?
C7 C6 1.413(3) . ?
C19 C19 1.460(4) 2_776 ?
C19 C18 1.393(3) . ?
C19 C14 1.447(3) . ?
C18 C17 1.502(3) . ?
C12 C11 1.410(3) . ?
C12 C13 1.419(3) . ?
C8 C9 1.361(3) . ?
C14 C15 1.506(3) . ?
C17 C16 1.518(3) . ?
C11 C10 1.369(3) . ?
C10 C9 1.406(3) . ?
C16 C15 1.518(3) . ?
C35 C36 1.390(3) . ?
C35 C34 1.386(3) . ?
C35 C39 1.506(3) . ?
C36 C31 1.388(3) . ?
C32 C33 1.389(4) . ?
C32 C31 1.386(4) . ?
C28 C29 1.535(3) . ?
C28 C30 1.528(3) . ?
C34 C33 1.390(4) . ?
C33 C38 1.505(4) . ?
C22 C23 1.525(4) . ?
C22 C24 1.518(4) . ?
C31 C37 1.507(4) . ?
C25 C27 1.515(4) . ?
C25 C26 1.485(4) . ?
