#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/49/4074904.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_4074904
loop_
_publ_author_name
'Pantcheva, Ivayla'
'Osakada, Kohtaro'
_publ_section_title
;
 Synthesis and Reactivity of a Platinum(II) Complex with a Chelating
 Dehydro(arylboronic anhydride) Ligand. Transmetalation of Arylboronic
 Acid
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1735
_journal_paper_doi               10.1021/om0509903
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C40 H38 O2 P2 Pt '
_chemical_formula_sum            'C40 H38 O2 P2 Pt'
_chemical_formula_weight         807.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.374(2)
_cell_angle_beta                 93.196(3)
_cell_angle_gamma                98.853(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3823(19)
_cell_length_b                   11.367(2)
_cell_length_c                   14.227(3)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1654.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12550
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.00
_refine_diff_density_min         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6571
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0020Fo² + 1.0000σ(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                6543
_reflns_number_total             7107
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om0509903si20060114_115337.cif
_cod_data_source_block           form4
_cod_original_cell_volume        1654.2(5)
_cod_original_formula_sum        'C40 H38 O2 P2 Pt '
_cod_database_code               4074904
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt(1) Pt 0.76814(2) 0.10634(2) 0.26848(2) 0.01887(6) Uani 1.00 1 d .
P(1) P 0.67685(14) -0.07789(12) 0.31183(10) 0.0166(3) Uani 1.00 1 d .
P(2) P 0.59064(13) 0.17387(12) 0.32726(11) 0.0174(3) Uani 1.00 1 d .
O(1) O 1.2842(4) -0.0524(4) 0.1367(3) 0.0303(12) Uani 1.00 1 d .
O(2) O 0.9410(5) 0.5969(5) 0.0872(4) 0.0463(16) Uani 1.00 1 d .
C(1) C 0.9377(5) 0.0505(5) 0.2218(4) 0.0193(13) Uani 1.00 1 d .
C(2) C 0.9819(6) 0.0818(5) 0.1360(4) 0.0254(15) Uani 1.00 1 d .
C(3) C 1.0974(5) 0.0495(5) 0.1036(4) 0.0219(14) Uani 1.00 1 d .
C(4) C 1.1696(5) -0.0160(5) 0.1610(4) 0.0233(14) Uani 1.00 1 d .
C(5) C 1.1272(6) -0.0489(5) 0.2484(4) 0.0232(14) Uani 1.00 1 d .
C(6) C 1.0125(6) -0.0147(5) 0.2777(4) 0.0243(15) Uani 1.00 1 d .
C(7) C 1.3420(7) -0.0044(7) 0.0535(5) 0.038(2) Uani 1.00 1 d .
C(8) C 0.8305(6) 0.2709(5) 0.2138(4) 0.0243(15) Uani 1.00 1 d .
C(9) C 0.9140(7) 0.3524(9) 0.2623(5) 0.046(2) Uani 1.00 1 d .
C(10) C 0.9577(7) 0.4709(6) 0.2219(6) 0.042(2) Uani 1.00 1 d .
C(11) C 0.9071(6) 0.4928(6) 0.1342(5) 0.0317(17) Uani 1.00 1 d .
C(12) C 0.8194(8) 0.4081(7) 0.0843(5) 0.043(2) Uani 1.00 1 d .
C(13) C 0.7825(8) 0.2959(6) 0.1240(5) 0.039(2) Uani 1.00 1 d .
C(14) C 1.0268(9) 0.6875(7) 0.1361(8) 0.062(3) Uani 1.00 1 d .
C(15) C 0.5353(5) -0.0580(5) 0.3812(4) 0.0216(14) Uani 1.00 1 d .
C(16) C 0.4691(5) 0.0432(5) 0.3451(4) 0.0214(14) Uani 1.00 1 d .
C(17) C 0.7555(5) -0.1769(5) 0.3875(4) 0.0181(13) Uani 1.00 1 d .
C(18) C 0.8142(5) -0.1320(5) 0.4736(4) 0.0230(14) Uani 1.00 1 d .
C(19) C 0.8618(7) -0.2086(6) 0.5368(4) 0.0293(16) Uani 1.00 1 d .
C(20) C 0.8548(7) -0.3279(6) 0.5117(5) 0.0355(19) Uani 1.00 1 d .
C(21) C 0.7989(6) -0.3733(5) 0.4260(5) 0.0323(17) Uani 1.00 1 d .
C(22) C 0.7489(6) -0.2986(5) 0.3615(4) 0.0247(15) Uani 1.00 1 d .
C(23) C 0.6128(5) -0.1714(5) 0.2066(4) 0.0191(13) Uani 1.00 1 d .
C(24) C 0.4814(6) -0.2080(5) 0.1865(4) 0.0226(14) Uani 1.00 1 d .
C(25) C 0.4398(6) -0.2705(5) 0.0998(4) 0.0269(15) Uani 1.00 1 d .
C(26) C 0.5278(8) -0.3022(6) 0.0395(4) 0.0338(18) Uani 1.00 1 d .
C(27) C 0.6603(7) -0.2682(6) 0.0619(5) 0.0338(18) Uani 1.00 1 d .
C(28) C 0.7027(6) -0.2006(5) 0.1437(4) 0.0273(15) Uani 1.00 1 d .
C(29) C 0.4969(5) 0.2767(4) 0.2678(4) 0.0182(13) Uani 1.00 1 d .
C(30) C 0.5605(6) 0.3868(5) 0.2476(4) 0.0248(15) Uani 1.00 1 d .
C(31) C 0.4903(6) 0.4673(5) 0.2032(4) 0.0256(15) Uani 1.00 1 d .
C(32) C 0.3577(7) 0.4377(6) 0.1809(4) 0.0292(16) Uani 1.00 1 d .
C(33) C 0.2948(6) 0.3287(6) 0.2054(4) 0.0280(16) Uani 1.00 1 d .
C(34) C 0.3620(6) 0.2473(5) 0.2475(4) 0.0274(16) Uani 1.00 1 d .
C(35) C 0.6319(5) 0.2514(5) 0.4422(4) 0.0219(14) Uani 1.00 1 d .
C(36) C 0.7545(6) 0.2446(5) 0.4893(4) 0.0276(16) Uani 1.00 1 d .
C(37) C 0.7911(6) 0.3026(6) 0.5757(4) 0.0317(17) Uani 1.00 1 d .
C(38) C 0.7067(6) 0.3731(5) 0.6163(4) 0.0296(16) Uani 1.00 1 d .
C(39) C 0.5880(6) 0.3804(5) 0.5719(4) 0.0256(15) Uani 1.00 1 d .
C(40) C 0.5494(6) 0.3192(5) 0.4859(4) 0.0226(14) Uani 1.00 1 d .
H(1) H 0.9335 0.1285 0.0980 0.031 Uiso 1.00 1 c R
H(2) H 1.1252 0.0709 0.0433 0.027 Uiso 1.00 1 c R
H(3) H 1.1763 -0.0938 0.2876 0.028 Uiso 1.00 1 c R
H(4) H 0.9846 -0.0356 0.3381 0.029 Uiso 1.00 1 c R
H(5) H 1.3093 -0.0534 -0.0010 0.048 Uiso 1.00 1 c R
H(6) H 1.4341 -0.0004 0.0610 0.048 Uiso 1.00 1 c R
H(7) H 1.3213 0.0734 0.0466 0.048 Uiso 1.00 1 c R
H(8) H 0.9474 0.3357 0.3230 0.057 Uiso 1.00 1 c R
H(9) H 1.0176 0.5315 0.2559 0.049 Uiso 1.00 1 c R
H(10) H 0.7835 0.4254 0.0245 0.051 Uiso 1.00 1 c R
H(11) H 0.7234 0.2358 0.0888 0.047 Uiso 1.00 1 c R
H(12) H 0.9783 0.7369 0.1706 0.073 Uiso 1.00 1 c R
H(13) H 1.0777 0.7339 0.0934 0.073 Uiso 1.00 1 c R
H(14) H 1.0828 0.6532 0.1784 0.073 Uiso 1.00 1 c R
H(15) H 0.4747 -0.1300 0.3758 0.026 Uiso 1.00 1 c R
H(16) H 0.5648 -0.0407 0.4454 0.026 Uiso 1.00 1 c R
H(17) H 0.4119 0.0642 0.3906 0.026 Uiso 1.00 1 c R
H(18) H 0.4205 0.0182 0.2873 0.026 Uiso 1.00 1 c R
H(19) H 0.8219 -0.0492 0.4898 0.027 Uiso 1.00 1 c R
H(20) H 0.9002 -0.1772 0.5966 0.035 Uiso 1.00 1 c R
H(21) H 0.8880 -0.3788 0.5552 0.043 Uiso 1.00 1 c R
H(22) H 0.7945 -0.4556 0.4093 0.038 Uiso 1.00 1 c R
H(23) H 0.7113 -0.3292 0.3013 0.030 Uiso 1.00 1 c R
H(24) H 0.4200 -0.1923 0.2306 0.028 Uiso 1.00 1 c R
H(25) H 0.3488 -0.2915 0.0840 0.032 Uiso 1.00 1 c R
H(26) H 0.4976 -0.3457 -0.0180 0.040 Uiso 1.00 1 c R
H(27) H 0.7218 -0.2921 0.0210 0.041 Uiso 1.00 1 c R
H(28) H 0.7934 -0.1745 0.1573 0.032 Uiso 1.00 1 c R
H(29) H 0.6515 0.4082 0.2633 0.029 Uiso 1.00 1 c R
H(30) H 0.5344 0.5429 0.1876 0.031 Uiso 1.00 1 c R
H(31) H 0.3107 0.4922 0.1503 0.036 Uiso 1.00 1 c R
H(32) H 0.2032 0.3088 0.1920 0.034 Uiso 1.00 1 c R
H(33) H 0.3171 0.1720 0.2629 0.033 Uiso 1.00 1 c R
H(34) H 0.8115 0.1974 0.4612 0.033 Uiso 1.00 1 c R
H(35) H 0.8731 0.2963 0.6065 0.037 Uiso 1.00 1 c R
H(36) H 0.7322 0.4144 0.6754 0.034 Uiso 1.00 1 c R
H(37) H 0.5315 0.4284 0.5995 0.031 Uiso 1.00 1 c R
H(38) H 0.4661 0.3231 0.4562 0.028 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, 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_publ_flag
P(1) Pt(1) P(2) 86.34(5) yes
P(1) Pt(1) C(1) 94.93(16) yes
P(1) Pt(1) C(8) 171.91(17) yes
P(2) Pt(1) C(1) 176.41(16) yes
P(2) Pt(1) C(8) 91.25(19) yes
C(1) Pt(1) C(8) 87.9(2) yes
Pt(1) P(1) C(15) 107.5(2) no
Pt(1) P(1) C(17) 126.47(17) no
Pt(1) P(1) C(23) 109.61(19) no
C(15) P(1) C(17) 100.1(2) no
C(15) P(1) C(23) 106.9(2) no
C(17) P(1) C(23) 104.7(2) no
Pt(1) P(2) C(16) 107.4(2) no
Pt(1) P(2) C(29) 124.4(2) no
Pt(1) P(2) C(35) 111.4(2) no
C(16) P(2) C(29) 104.3(2) no
C(16) P(2) C(35) 106.8(2) no
C(29) P(2) C(35) 101.3(2) no
C(4) O(1) C(7) 117.3(5) no
C(11) O(2) C(14) 116.6(6) no
Pt(1) C(1) C(2) 120.5(4) no
Pt(1) C(1) C(6) 121.8(4) no
C(2) C(1) C(6) 117.6(5) no
C(1) C(2) C(3) 122.2(6) no
C(2) C(3) C(4) 118.8(5) no
O(1) C(4) C(3) 123.9(5) no
O(1) C(4) C(5) 115.8(5) no
C(3) C(4) C(5) 120.3(5) no
C(4) C(5) C(6) 119.0(6) no
C(1) C(6) C(5) 122.2(6) no
Pt(1) C(8) C(9) 121.0(5) no
Pt(1) C(8) C(13) 119.8(4) no
C(9) C(8) C(13) 119.2(6) no
C(8) C(9) C(10) 120.3(7) no
C(9) C(10) C(11) 118.9(6) no
O(2) C(11) C(10) 125.1(6) no
O(2) C(11) C(12) 114.2(6) no
C(10) C(11) C(12) 120.6(6) no
C(11) C(12) C(13) 118.9(7) no
C(8) C(13) C(12) 122.1(6) no
P(1) C(15) C(16) 110.8(4) no
P(2) C(16) C(15) 110.5(4) no
P(1) C(17) C(18) 118.9(4) no
P(1) C(17) C(22) 121.0(4) no
C(18) C(17) C(22) 120.0(5) no
C(17) C(18) C(19) 119.9(5) no
C(18) C(19) C(20) 120.1(5) no
C(19) C(20) C(21) 120.5(7) no
C(20) C(21) C(22) 120.5(6) no
C(17) C(22) C(21) 118.8(5) no
P(1) C(23) C(24) 122.5(4) no
P(1) C(23) C(28) 117.4(4) no
C(24) C(23) C(28) 120.1(5) no
C(23) C(24) C(25) 118.7(6) no
C(24) C(25) C(26) 121.2(6) no
C(25) C(26) C(27) 119.6(6) no
C(26) C(27) C(28) 120.1(7) no
C(23) C(28) C(27) 120.2(6) no
P(2) C(29) C(30) 118.6(4) no
P(2) C(29) C(34) 121.4(4) no
C(30) C(29) C(34) 119.9(5) no
C(29) C(30) C(31) 119.5(5) no
C(30) C(31) C(32) 120.9(5) no
C(31) C(32) C(33) 118.7(6) no
C(32) C(33) C(34) 121.5(6) no
C(29) C(34) C(33) 119.5(5) no
P(2) C(35) C(36) 119.0(4) no
P(2) C(35) C(40) 123.0(4) no
C(36) C(35) C(40) 118.0(5) no
C(35) C(36) C(37) 121.3(6) no
C(36) C(37) C(38) 119.0(6) no
C(37) C(38) C(39) 120.3(5) no
C(38) C(39) C(40) 120.7(6) no
C(35) C(40) C(39) 120.6(5) no
C(1) C(2) H(1) 118.6 no
C(3) C(2) H(1) 119.2 no
C(2) C(3) H(2) 120.7 no
C(4) C(3) H(2) 120.6 no
C(4) C(5) H(3) 120.4 no
C(6) C(5) H(3) 120.7 no
C(1) C(6) H(4) 118.9 no
C(5) C(6) H(4) 119.0 no
O(1) C(7) H(5) 110.7 no
O(1) C(7) H(6) 109.0 no
O(1) C(7) H(7) 108.7 no
H(5) C(7) H(6) 109.5 no
H(5) C(7) H(7) 109.5 no
H(6) C(7) H(7) 109.5 no
C(8) C(9) H(8) 119.5 no
C(10) C(9) H(8) 120.2 no
C(9) C(10) H(9) 121.8 no
C(11) C(10) H(9) 119.3 no
C(11) C(12) H(10) 119.6 no
C(13) C(12) H(10) 121.5 no
C(8) C(13) H(11) 118.6 no
C(12) C(13) H(11) 119.3 no
O(2) C(14) H(12) 109.1 no
O(2) C(14) H(13) 110.3 no
O(2) C(14) H(14) 109.0 no
H(12) C(14) H(13) 109.5 no
H(12) C(14) H(14) 109.5 no
H(13) C(14) H(14) 109.5 no
P(1) C(15) H(15) 108.7 no
P(1) C(15) H(16) 108.9 no
C(16) C(15) H(15) 109.4 no
C(16) C(15) H(16) 109.5 no
H(15) C(15) H(16) 109.5 no
P(2) C(16) H(17) 108.8 no
P(2) C(16) H(18) 109.6 no
C(15) C(16) H(17) 108.7 no
C(15) C(16) H(18) 109.7 no
H(17) C(16) H(18) 109.5 no
C(17) C(18) H(19) 119.8 no
C(19) C(18) H(19) 120.3 no
C(18) C(19) H(20) 119.3 no
C(20) C(19) H(20) 120.5 no
C(19) C(20) H(21) 119.3 no
C(21) C(20) H(21) 120.2 no
C(20) C(21) H(22) 120.0 no
C(22) C(21) H(22) 119.5 no
C(17) C(22) H(23) 120.2 no
C(21) C(22) H(23) 121.0 no
C(23) C(24) H(24) 120.5 no
C(25) C(24) H(24) 120.8 no
C(24) C(25) H(25) 118.9 no
C(26) C(25) H(25) 119.9 no
C(25) C(26) H(26) 119.8 no
C(27) C(26) H(26) 120.7 no
C(26) C(27) H(27) 119.8 no
C(28) C(27) H(27) 120.1 no
C(23) C(28) H(28) 120.0 no
C(27) C(28) H(28) 119.8 no
C(29) C(30) H(29) 120.3 no
C(31) C(30) H(29) 120.3 no
C(30) C(31) H(30) 119.7 no
C(32) C(31) H(30) 119.4 no
C(31) C(32) H(31) 120.5 no
C(33) C(32) H(31) 120.8 no
C(32) C(33) H(32) 119.1 no
C(34) C(33) H(32) 119.4 no
C(29) C(34) H(33) 120.2 no
C(33) C(34) H(33) 120.3 no
C(35) C(36) H(34) 119.2 no
C(37) C(36) H(34) 119.5 no
C(36) C(37) H(35) 120.1 no
C(38) C(37) H(35) 120.9 no
C(37) C(38) H(36) 119.3 no
C(39) C(38) H(36) 120.3 no
C(38) C(39) H(37) 120.0 no
C(40) C(39) H(37) 119.4 no
C(35) C(40) H(38) 119.1 no
C(39) C(40) H(38) 120.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) P(1) 2.2858(14) yes
Pt(1) P(2) 2.2888(15) yes
Pt(1) C(1) 2.093(6) yes
Pt(1) C(8) 2.080(6) yes
P(1) C(15) 1.852(6) no
P(1) C(17) 1.838(6) no
P(1) C(23) 1.831(5) no
P(2) C(16) 1.831(5) no
P(2) C(29) 1.836(6) no
P(2) C(35) 1.822(6) no
O(1) C(4) 1.375(8) no
O(1) C(7) 1.446(9) no
O(2) C(11) 1.390(9) no
O(2) C(14) 1.388(10) no
C(1) C(2) 1.369(9) no
C(1) C(6) 1.394(9) no
C(2) C(3) 1.403(9) no
C(3) C(4) 1.392(9) no
C(4) C(5) 1.390(9) no
C(5) C(6) 1.388(9) no
C(8) C(9) 1.310(10) no
C(8) C(13) 1.402(10) no
C(9) C(10) 1.501(12) no
C(10) C(11) 1.374(11) no
C(11) C(12) 1.365(10) no
C(12) C(13) 1.423(11) no
C(15) C(16) 1.521(9) no
C(17) C(18) 1.379(7) no
C(17) C(22) 1.407(8) no
C(18) C(19) 1.399(9) no
C(19) C(20) 1.378(10) no
C(20) C(21) 1.366(10) no
C(21) C(22) 1.407(10) no
C(23) C(24) 1.375(8) no
C(23) C(28) 1.396(9) no
C(24) C(25) 1.408(8) no
C(25) C(26) 1.365(10) no
C(26) C(27) 1.386(11) no
C(27) C(28) 1.379(9) no
C(29) C(30) 1.371(8) no
C(29) C(34) 1.400(8) no
C(30) C(31) 1.404(9) no
C(31) C(32) 1.381(9) no
C(32) C(33) 1.377(9) no
C(33) C(34) 1.378(10) no
C(35) C(36) 1.420(9) no
C(35) C(40) 1.392(9) no
C(36) C(37) 1.377(9) no
C(37) C(38) 1.406(10) no
C(38) C(39) 1.369(9) no
C(39) C(40) 1.389(8) no
C(2) H(1) 0.950 no
C(3) H(2) 0.950 no
C(5) H(3) 0.950 no
C(6) H(4) 0.950 no
C(7) H(5) 0.950 no
C(7) H(6) 0.950 no
C(7) H(7) 0.950 no
C(9) H(8) 0.950 no
C(10) H(9) 0.950 no
C(12) H(10) 0.950 no
C(13) H(11) 0.950 no
C(14) H(12) 0.950 no
C(14) H(13) 0.950 no
C(14) H(14) 0.950 no
C(15) H(15) 0.950 no
C(15) H(16) 0.950 no
C(16) H(17) 0.950 no
C(16) H(18) 0.950 no
C(18) H(19) 0.950 no
C(19) H(20) 0.950 no
C(20) H(21) 0.950 no
C(21) H(22) 0.950 no
C(22) H(23) 0.950 no
C(24) H(24) 0.950 no
C(25) H(25) 0.950 no
C(26) H(26) 0.950 no
C(27) H(27) 0.950 no
C(28) H(28) 0.950 no
C(30) H(29) 0.950 no
C(31) H(30) 0.950 no
C(32) H(31) 0.950 no
C(33) H(32) 0.950 no
C(34) H(33) 0.950 no
C(36) H(34) 0.950 no
C(37) H(35) 0.950 no
C(38) H(36) 0.950 no
C(39) H(37) 0.950 no
C(40) H(38) 0.950 no
