#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:28:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179792 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008868.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_7008868
loop_
_publ_author_name
'Weisheit, Thomas'
'Escudero, Daniel'
'Petzold, Holm'
'Görls, Helmar'
'González, Leticia'
'Weigand, Wolfgang'
_publ_section_title
;
 Photochemical behavior of (diphosphine)(η(2)-tolane)Pt(0) complexes.
 Part A: Experimental considerations in solution and in the solid state.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9493
_journal_page_last               9504
_journal_paper_doi               10.1039/b925562a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C42 H32 N2 P2 Pt'
_chemical_formula_sum            'C42 H32 N2 P2 Pt'
_chemical_formula_weight         821.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.772(3)
_cell_angle_beta                 96.509(2)
_cell_angle_gamma                107.308(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9010(4)
_cell_length_b                   11.0800(6)
_cell_length_c                   19.0760(7)
_cell_measurement_reflns_used    12065
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.45
_cell_volume                     1709.75(14)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12065
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    4.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                6139
_reflns_number_total             7769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B925562A.TXT
_cod_data_source_block           FO3336
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7008868
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt -0.91144(3) -0.79357(2) 0.214671(11) 0.01837(8) Uani 1 1 d . . .
P1 P -1.00860(16) -0.94458(15) 0.27360(7) 0.0172(3) Uani 1 1 d . . .
P2 P -0.72556(17) -0.67932(15) 0.31781(8) 0.0177(3) Uani 1 1 d . . .
N1 N -0.6568(7) -0.5234(6) 0.1545(3) 0.0416(16) Uani 1 1 d . . .
N2 N -1.2153(7) -0.8411(7) 0.0058(3) 0.0405(16) Uani 1 1 d . . .
C1 C -1.0189(7) -0.8165(6) 0.1097(3) 0.0233(13) Uani 1 1 d . . .
C2 C -0.8965(7) -0.7079(7) 0.1318(3) 0.0266(14) Uani 1 1 d . . .
C3 C -0.7942(7) -0.6010(6) 0.1079(3) 0.0244(14) Uani 1 1 d . . .
C4 C -0.8409(8) -0.5837(7) 0.0404(4) 0.0386(18) Uani 1 1 d . . .
H4A H -0.9411 -0.6390 0.0095 0.046 Uiso 1 1 calc R . .
C5 C -0.7388(10) -0.4840(8) 0.0186(4) 0.051(2) Uani 1 1 d . . .
H5A H -0.7684 -0.4703 -0.0275 0.061 Uiso 1 1 calc R . .
C6 C -0.5979(9) -0.4070(8) 0.0633(4) 0.048(2) Uani 1 1 d . . .
H6A H -0.5247 -0.3404 0.0486 0.057 Uiso 1 1 calc R . .
C7 C -0.5619(9) -0.4266(9) 0.1307(5) 0.055(2) Uani 1 1 d . . .
H7A H -0.4642 -0.3688 0.1628 0.066 Uiso 1 1 calc R . .
C8 C -1.3353(8) -0.9215(10) -0.0500(4) 0.052(2) Uani 1 1 d . . .
H8A H -1.3823 -0.8812 -0.0809 0.062 Uiso 1 1 calc R . .
C9 C -1.1489(7) -0.9010(7) 0.0489(3) 0.0284(15) Uani 1 1 d . . .
C10 C -1.2016(8) -1.0363(8) 0.0357(4) 0.0383(17) Uani 1 1 d . . .
H10A H -1.1538 -1.0757 0.0669 0.046 Uiso 1 1 calc R . .
C11 C -1.3261(9) -1.1146(9) -0.0241(4) 0.050(2) Uani 1 1 d . . .
H11A H -1.3614 -1.2080 -0.0351 0.060 Uiso 1 1 calc R . .
C12 C -1.3968(9) -1.0554(10) -0.0668(4) 0.051(2) Uani 1 1 d . . .
H12A H -1.4849 -1.1055 -0.1065 0.061 Uiso 1 1 calc R . .
C13 C -0.8757(6) -0.8950(6) 0.3646(3) 0.0194(12) Uani 1 1 d . . .
C14 C -0.8956(7) -0.9726(7) 0.4141(3) 0.0238(14) Uani 1 1 d . . .
H14A H -0.9818 -1.0539 0.4014 0.029 Uiso 1 1 calc R . .
C15 C -0.7897(7) -0.9306(7) 0.4811(3) 0.0279(14) Uani 1 1 d . . .
H15A H -0.8059 -0.9815 0.5150 0.033 Uiso 1 1 calc R . .
C16 C -0.6597(7) -0.8140(7) 0.4988(3) 0.0256(14) Uani 1 1 d . . .
H16A H -0.5853 -0.7868 0.5441 0.031 Uiso 1 1 calc R . .
C17 C -0.6390(7) -0.7385(6) 0.4512(3) 0.0235(13) Uani 1 1 d . . .
H17A H -0.5499 -0.6591 0.4636 0.028 Uiso 1 1 calc R . .
C18 C -0.7483(6) -0.7771(6) 0.3841(3) 0.0180(12) Uani 1 1 d . . .
C19 C -1.2068(6) -0.9663(6) 0.2958(3) 0.0193(12) Uani 1 1 d . . .
C20 C -1.2315(7) -0.9028(6) 0.3630(3) 0.0240(14) Uani 1 1 d . . .
H20A H -1.1417 -0.8470 0.4007 0.029 Uiso 1 1 calc R . .
C21 C -1.3842(7) -0.9191(7) 0.3762(4) 0.0326(16) Uani 1 1 d . . .
H21A H -1.3989 -0.8751 0.4228 0.039 Uiso 1 1 calc R . .
C22 C -1.5169(8) -1.0000(7) 0.3215(4) 0.0340(16) Uani 1 1 d . . .
H22A H -1.6222 -1.0135 0.3310 0.041 Uiso 1 1 calc R . .
C23 C -1.4951(7) -1.0606(7) 0.2532(4) 0.0359(17) Uani 1 1 d . . .
H23A H -1.5855 -1.1137 0.2151 0.043 Uiso 1 1 calc R . .
C24 C -1.3411(7) -1.0440(7) 0.2403(3) 0.0315(15) Uani 1 1 d . . .
H24A H -1.3265 -1.0858 0.1932 0.038 Uiso 1 1 calc R . .
C25 C -1.0174(6) -1.1151(6) 0.2342(3) 0.0218(13) Uani 1 1 d . . .
C26 C -1.1133(8) -1.2208(7) 0.2532(3) 0.0289(15) Uani 1 1 d . . .
H26A H -1.1804 -1.2066 0.2874 0.035 Uiso 1 1 calc R . .
C27 C -1.1126(9) -1.3484(7) 0.2228(4) 0.0382(17) Uani 1 1 d . . .
H27A H -1.1776 -1.4204 0.2367 0.046 Uiso 1 1 calc R . .
C28 C -1.0175(9) -1.3692(8) 0.1726(4) 0.0415(18) Uani 1 1 d . . .
H28A H -1.0172 -1.4559 0.1516 0.050 Uiso 1 1 calc R . .
C29 C -0.9214(8) -1.2640(8) 0.1523(4) 0.0413(18) Uani 1 1 d . . .
H29A H -0.8549 -1.2784 0.1178 0.050 Uiso 1 1 calc R . .
C30 C -0.9237(7) -1.1388(7) 0.1828(3) 0.0291(15) Uani 1 1 d . . .
H30A H -0.8598 -1.0673 0.1682 0.035 Uiso 1 1 calc R . .
C31 C -0.5126(6) -0.6376(6) 0.3141(3) 0.0205(13) Uani 1 1 d . . .
C32 C -0.4698(7) -0.7195(7) 0.2589(3) 0.0297(15) Uani 1 1 d . . .
H32A H -0.5509 -0.7900 0.2227 0.036 Uiso 1 1 calc R . .
C33 C -0.3085(8) -0.6993(7) 0.2561(4) 0.0335(16) Uani 1 1 d . . .
H33A H -0.2795 -0.7559 0.2183 0.040 Uiso 1 1 calc R . .
C34 C -0.1916(7) -0.5964(8) 0.3087(4) 0.0350(17) Uani 1 1 d . . .
H34A H -0.0815 -0.5829 0.3075 0.042 Uiso 1 1 calc R . .
C35 C -0.2333(8) -0.5129(8) 0.3631(4) 0.0395(19) Uani 1 1 d . . .
H35A H -0.1522 -0.4412 0.3986 0.047 Uiso 1 1 calc R . .
C36 C -0.3928(7) -0.5336(7) 0.3659(3) 0.0340(17) Uani 1 1 d . . .
H36A H -0.4210 -0.4763 0.4037 0.041 Uiso 1 1 calc R . .
C37 C -0.7457(6) -0.5248(6) 0.3666(3) 0.0210(13) Uani 1 1 d . . .
C38 C -0.7886(7) -0.5004(6) 0.4359(3) 0.0263(14) Uani 1 1 d . . .
H38A H -0.7993 -0.5648 0.4619 0.032 Uiso 1 1 calc R . .
C39 C -0.8157(8) -0.3847(7) 0.4672(3) 0.0311(15) Uani 1 1 d . . .
H39A H -0.8449 -0.3700 0.5141 0.037 Uiso 1 1 calc R . .
C40 C -0.8002(8) -0.2907(7) 0.4298(4) 0.0368(17) Uani 1 1 d . . .
H40A H -0.8185 -0.2109 0.4511 0.044 Uiso 1 1 calc R . .
C41 C -0.7577(8) -0.3125(7) 0.3609(4) 0.0351(16) Uani 1 1 d . . .
H41A H -0.7473 -0.2478 0.3352 0.042 Uiso 1 1 calc R . .
C42 C -0.7309(7) -0.4283(6) 0.3302(3) 0.0285(15) Uani 1 1 d . . .
H42B H -0.7018 -0.4424 0.2833 0.034 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
C2 Pt C1 37.2(2) . . ?
C2 Pt P2 114.80(17) . . ?
C1 Pt P2 152.01(18) . . ?
C2 Pt P1 157.91(17) . . ?
C1 Pt P1 120.67(17) . . ?
P2 Pt P1 87.29(5) . . ?
C19 P1 C25 102.5(3) . . ?
C19 P1 C13 103.4(2) . . ?
C25 P1 C13 103.0(3) . . ?
C19 P1 Pt 118.64(19) . . ?
C25 P1 Pt 119.01(19) . . ?
C13 P1 Pt 108.28(19) . . ?
C37 P2 C31 104.5(3) . . ?
C37 P2 C18 104.3(3) . . ?
C31 P2 C18 103.2(2) . . ?
C37 P2 Pt 114.83(18) . . ?
C31 P2 Pt 119.75(19) . . ?
C18 P2 Pt 108.69(18) . . ?
C3 N1 C7 115.7(6) . . ?
C8 N2 C9 115.8(7) . . ?
C2 C1 C9 144.6(6) . . ?
C2 C1 Pt 70.8(3) . . ?
C9 C1 Pt 144.7(5) . . ?
C1 C2 C3 144.0(6) . . ?
C1 C2 Pt 72.0(4) . . ?
C3 C2 Pt 143.3(4) . . ?
N1 C3 C4 123.0(6) . . ?
N1 C3 C2 116.6(5) . . ?
C4 C3 C2 120.4(6) . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 118.6(7) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
N1 C7 C6 124.3(7) . . ?
N1 C7 H7A 117.9 . . ?
C6 C7 H7A 117.9 . . ?
N2 C8 C12 126.5(8) . . ?
N2 C8 H8A 116.8 . . ?
C12 C8 H8A 116.8 . . ?
N2 C9 C10 122.0(6) . . ?
N2 C9 C1 117.1(6) . . ?
C10 C9 C1 120.9(6) . . ?
C9 C10 C11 119.1(7) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 119.4(8) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C8 C12 C11 117.1(7) . . ?
C8 C12 H12A 121.4 . . ?
C11 C12 H12A 121.4 . . ?
C18 C13 C14 118.8(5) . . ?
C18 C13 P1 117.9(4) . . ?
C14 C13 P1 123.2(4) . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 120.0(5) . . ?
C13 C18 P2 117.6(4) . . ?
C17 C18 P2 122.4(4) . . ?
C20 C19 C24 118.4(5) . . ?
C20 C19 P1 123.4(4) . . ?
C24 C19 P1 118.1(5) . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C19 120.8(6) . . ?
C23 C24 H24A 119.6 . . ?
C19 C24 H24A 119.6 . . ?
C26 C25 C30 118.6(6) . . ?
C26 C25 P1 123.1(5) . . ?
C30 C25 P1 118.3(5) . . ?
C25 C26 C27 120.7(6) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C28 C27 C26 119.6(7) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 119.2(7) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C25 121.4(6) . . ?
C29 C30 H30A 119.3 . . ?
C25 C30 H30A 119.3 . . ?
C32 C31 C36 119.1(6) . . ?
C32 C31 P2 117.5(4) . . ?
C36 C31 P2 123.3(5) . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.6(7) . . ?
C35 C36 H36A 119.7 . . ?
C31 C36 H36A 119.7 . . ?
C42 C37 C38 117.8(6) . . ?
C42 C37 P2 117.6(5) . . ?
C38 C37 P2 124.4(5) . . ?
C39 C38 C37 121.4(6) . . ?
C39 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C39 C40 C41 120.1(7) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C37 121.2(6) . . ?
C41 C42 H42B 119.4 . . ?
C37 C42 H42B 119.4 . . ?
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
Pt C2 2.027(6) . ?
Pt C1 2.041(5) . ?
Pt P2 2.2452(14) . ?
Pt P1 2.2509(14) . ?
P1 C19 1.821(6) . ?
P1 C25 1.834(7) . ?
P1 C13 1.846(5) . ?
P2 C37 1.815(6) . ?
P2 C31 1.826(6) . ?
P2 C18 1.842(5) . ?
N1 C3 1.337(8) . ?
N1 C7 1.359(9) . ?
N2 C8 1.338(9) . ?
N2 C9 1.359(8) . ?
C1 C2 1.299(8) . ?
C1 C9 1.448(8) . ?
C2 C3 1.466(8) . ?
C3 C4 1.382(8) . ?
C4 C5 1.387(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.342(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.372(10) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C12 1.361(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.381(10) . ?
C10 C11 1.398(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.368(12) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.387(8) . ?
C13 C14 1.412(8) . ?
C14 C15 1.387(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.406(7) . ?
C17 H17A 0.9500 . ?
C19 C20 1.384(8) . ?
C19 C24 1.400(8) . ?
C20 C21 1.377(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(8) . ?
C25 C30 1.386(8) . ?
C26 C27 1.397(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.371(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(10) . ?
C28 H28A 0.9500 . ?
C29 C30 1.378(10) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(9) . ?
C31 C36 1.390(8) . ?
C32 C33 1.395(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(11) . ?
C34 H34A 0.9500 . ?
C35 C36 1.379(9) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.391(8) . ?
C37 C38 1.405(8) . ?
C38 C39 1.382(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.379(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.395(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.379(10) . ?
C41 H41A 0.9500 . ?
C42 H42B 0.9500 . ?
