#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014968.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_7014968
loop_
_publ_author_name
'Wu, Huazhou'
'Yang, Tianshe'
'Zhao, Qiang'
'Zhou, Jing'
'Li, Chunyan'
'Li, Fuyou'
_publ_section_title
;
 A cyclometalated iridium(iii) complex with enhanced phosphorescence
 emission in the solid state (EPESS): synthesis, characterization and
 its application in bioimaging.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1969
_journal_page_last               1976
_journal_paper_doi               10.1039/c0dt01366h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H31 Ir N4 O2'
_chemical_formula_sum            'C40 H31 Ir N4 O2'
_chemical_formula_weight         791.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.668(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.466(9)
_cell_length_b                   10.009(5)
_cell_length_c                   18.204(10)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.241
_cell_measurement_theta_min      2.098
_cell_volume                     3240(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11216
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    4.164
_exptl_absorpt_correction_T_max  0.7318
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0366
_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)+(0.0323P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                3587
_reflns_number_total             5557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01366H.TXT
_cod_data_source_block           f81112b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014968
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.289154(14) 0.82294(3) 0.161277(15) 0.03964(10) Uani 1 1 d . . .
O1 O 0.1915(2) 0.9029(4) 0.1906(3) 0.0462(12) Uani 1 1 d . . .
O2 O 0.2361(2) 0.8941(5) 0.0467(2) 0.0481(12) Uani 1 1 d . . .
N1 N 0.2367(3) 0.6426(5) 0.1454(3) 0.0461(15) Uani 1 1 d . . .
N2 N 0.3508(3) 0.9951(5) 0.1788(3) 0.0446(15) Uani 1 1 d . . .
N3 N 0.0817(3) 1.0245(5) 0.1658(3) 0.0436(14) Uani 1 1 d . . .
N4 N 0.0383(3) 1.1063(5) 0.1080(3) 0.0477(15) Uani 1 1 d . . .
C1 C 0.1961(4) 0.5955(8) 0.0778(4) 0.058(2) Uani 1 1 d . . .
H1A H 0.1892 0.6495 0.0348 0.069 Uiso 1 1 calc R . .
C2 C 0.1653(4) 0.4729(9) 0.0699(6) 0.077(3) Uani 1 1 d . . .
H2A H 0.1375 0.4428 0.0223 0.092 Uiso 1 1 calc R . .
C3 C 0.1752(5) 0.3931(9) 0.1325(7) 0.084(3) Uani 1 1 d . . .
H3A H 0.1541 0.3081 0.1279 0.101 Uiso 1 1 calc R . .
C4 C 0.2163(5) 0.4391(8) 0.2020(5) 0.071(2) Uani 1 1 d . . .
H4A H 0.2224 0.3855 0.2450 0.085 Uiso 1 1 calc R . .
C5 C 0.2492(4) 0.5659(7) 0.2090(4) 0.0435(18) Uani 1 1 d . . .
C6 C 0.2974(4) 0.6261(7) 0.2777(4) 0.0455(18) Uani 1 1 d . . .
C7 C 0.3166(4) 0.5648(8) 0.3493(5) 0.062(2) Uani 1 1 d . . .
H7A H 0.2995 0.4791 0.3551 0.075 Uiso 1 1 calc R . .
C8 C 0.3609(5) 0.6317(10) 0.4113(5) 0.073(3) Uani 1 1 d . . .
H8A H 0.3724 0.5922 0.4593 0.088 Uiso 1 1 calc R . .
C9 C 0.3885(5) 0.7571(10) 0.4026(5) 0.072(2) Uani 1 1 d . . .
H9A H 0.4178 0.8024 0.4448 0.087 Uiso 1 1 calc R . .
C10 C 0.3726(4) 0.8157(7) 0.3309(4) 0.057(2) Uani 1 1 d . . .
H10A H 0.3930 0.8990 0.3260 0.068 Uiso 1 1 calc R . .
C11 C 0.3272(4) 0.7546(6) 0.2660(4) 0.0444(18) Uani 1 1 d . . .
C12 C 0.3314(4) 1.1106(8) 0.2038(4) 0.056(2) Uani 1 1 d . . .
H12A H 0.2860 1.1146 0.2166 0.068 Uiso 1 1 calc R . .
C13 C 0.3741(5) 1.2246(8) 0.2122(4) 0.063(2) Uani 1 1 d . . .
H13A H 0.3580 1.3034 0.2297 0.076 Uiso 1 1 calc R . .
C14 C 0.4397(5) 1.2185(8) 0.1942(5) 0.076(3) Uani 1 1 d . . .
H14A H 0.4704 1.2936 0.1999 0.091 Uiso 1 1 calc R . .
C15 C 0.4617(4) 1.1016(8) 0.1674(5) 0.068(2) Uani 1 1 d . . .
H15A H 0.5068 1.0980 0.1540 0.082 Uiso 1 1 calc R . .
C16 C 0.4167(4) 0.9887(7) 0.1604(4) 0.0442(18) Uani 1 1 d . . .
C17 C 0.4350(4) 0.8569(7) 0.1361(4) 0.052(2) Uani 1 1 d . . .
C18 C 0.5011(4) 0.8282(9) 0.1148(4) 0.065(2) Uani 1 1 d . . .
H18A H 0.5352 0.8954 0.1127 0.078 Uiso 1 1 calc R . .
C19 C 0.5141(5) 0.6990(11) 0.0972(5) 0.074(3) Uani 1 1 d . . .
H19A H 0.5579 0.6785 0.0837 0.089 Uiso 1 1 calc R . .
C20 C 0.4644(4) 0.6003(9) 0.0991(4) 0.065(2) Uani 1 1 d . . .
H20A H 0.4751 0.5131 0.0879 0.078 Uiso 1 1 calc R . .
C21 C 0.3973(4) 0.6278(8) 0.1174(4) 0.056(2) Uani 1 1 d . . .
H21A H 0.3636 0.5588 0.1174 0.067 Uiso 1 1 calc R . .
C22 C 0.3799(4) 0.7586(7) 0.1359(4) 0.0457(18) Uani 1 1 d . . .
C23 C 0.0601(4) 1.0059(7) 0.2341(4) 0.0440(18) Uani 1 1 d . . .
C24 C 0.0909(4) 0.9087(7) 0.2858(4) 0.058(2) Uani 1 1 d . . .
H24A H 0.1270 0.8507 0.2770 0.070 Uiso 1 1 calc R . .
C25 C 0.0671(5) 0.8982(8) 0.3518(5) 0.075(3) Uani 1 1 d . . .
H25A H 0.0881 0.8324 0.3872 0.090 Uiso 1 1 calc R . .
C26 C 0.0141(5) 0.9810(10) 0.3662(5) 0.078(3) Uani 1 1 d . . .
H26A H -0.0007 0.9720 0.4109 0.093 Uiso 1 1 calc R . .
C27 C -0.0173(5) 1.0780(10) 0.3139(5) 0.084(3) Uani 1 1 d . . .
H27A H -0.0538 1.1352 0.3226 0.100 Uiso 1 1 calc R . .
C28 C 0.0061(5) 1.0897(9) 0.2477(5) 0.071(2) Uani 1 1 d . . .
H28A H -0.0150 1.1552 0.2121 0.086 Uiso 1 1 calc R . .
C29 C 0.0360(4) 1.1851(7) -0.0174(4) 0.0530(19) Uani 1 1 d . . .
H29A H -0.0075 1.2304 -0.0104 0.079 Uiso 1 1 calc R . .
H29B H 0.0214 1.1285 -0.0615 0.079 Uiso 1 1 calc R . .
H29C H 0.0720 1.2496 -0.0245 0.079 Uiso 1 1 calc R . .
C30 C 0.0706(4) 1.1018(6) 0.0518(4) 0.0413(17) Uani 1 1 d . . .
C31 C 0.1352(3) 1.0173(7) 0.0683(4) 0.0389(16) Uani 1 1 d . . .
C32 C 0.1424(4) 0.9734(7) 0.1447(4) 0.0418(17) Uani 1 1 d . . .
C33 C 0.1822(4) 0.9746(7) 0.0238(4) 0.0431(17) Uani 1 1 d . . .
C34 C 0.1707(4) 1.0231(7) -0.0580(4) 0.059(2) Uani 1 1 d . . .
H34A H 0.1889 0.9557 -0.0869 0.071 Uiso 1 1 calc R . .
H34B H 0.1173 1.0355 -0.0816 0.071 Uiso 1 1 calc R . .
C35 C 0.2116(4) 1.1535(7) -0.0610(4) 0.0509(19) Uani 1 1 d . . .
C36 C 0.1840(5) 1.2383(10) -0.1213(5) 0.081(3) Uani 1 1 d . . .
H36 H 0.1397 1.2173 -0.1580 0.097 Uiso 1 1 calc R . .
C37 C 0.2219(7) 1.3542(12) -0.1275(7) 0.114(4) Uani 1 1 d . . .
H37A H 0.2032 1.4106 -0.1689 0.137 Uiso 1 1 calc R . .
C38 C 0.2879(7) 1.3885(10) -0.0725(8) 0.105(4) Uani 1 1 d . . .
H38A H 0.3136 1.4669 -0.0766 0.127 Uiso 1 1 calc R . .
C39 C 0.3140(6) 1.3030(9) -0.0122(6) 0.088(3) Uani 1 1 d . . .
H39A H 0.3578 1.3234 0.0253 0.106 Uiso 1 1 calc R . .
C40 C 0.2753(5) 1.1868(8) -0.0071(5) 0.071(2) Uani 1 1 d . . .
H40A H 0.2934 1.1302 0.0343 0.085 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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
C22 Ir1 C11 90.6(3) . . ?
C22 Ir1 N1 94.6(2) . . ?
C11 Ir1 N1 82.0(3) . . ?
C22 Ir1 N2 80.7(3) . . ?
C11 Ir1 N2 96.0(2) . . ?
N1 Ir1 N2 174.9(2) . . ?
C22 Ir1 O1 177.3(2) . . ?
C11 Ir1 O1 89.5(2) . . ?
N1 Ir1 O1 88.06(19) . . ?
N2 Ir1 O1 96.6(2) . . ?
C22 Ir1 O2 94.2(2) . . ?
C11 Ir1 O2 174.3(2) . . ?
N1 Ir1 O2 94.6(2) . . ?
N2 Ir1 O2 87.77(18) . . ?
O1 Ir1 O2 85.80(17) . . ?
C32 O1 Ir1 122.4(4) . . ?
C33 O2 Ir1 129.6(4) . . ?
C1 N1 C5 120.6(6) . . ?
C1 N1 Ir1 124.7(5) . . ?
C5 N1 Ir1 114.6(5) . . ?
C12 N2 C16 118.1(6) . . ?
C12 N2 Ir1 126.8(5) . . ?
C16 N2 Ir1 115.1(5) . . ?
C32 N3 N4 110.5(5) . . ?
C32 N3 C23 129.8(6) . . ?
N4 N3 C23 119.8(6) . . ?
C30 N4 N3 106.1(5) . . ?
N1 C1 C2 122.2(8) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 119.5(8) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 120.5(8) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 117.8(7) . . ?
N1 C5 C6 115.0(6) . . ?
C4 C5 C6 127.1(7) . . ?
C7 C6 C11 121.4(7) . . ?
C7 C6 C5 124.2(7) . . ?
C11 C6 C5 114.4(6) . . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 120.4(8) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 122.6(8) . . ?
C9 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C10 C11 C6 115.7(6) . . ?
C10 C11 Ir1 130.2(5) . . ?
C6 C11 Ir1 113.8(5) . . ?
N2 C12 C13 124.3(7) . . ?
N2 C12 H12A 117.8 . . ?
C13 C12 H12A 117.8 . . ?
C14 C13 C12 117.8(8) . . ?
C14 C13 H13A 121.1 . . ?
C12 C13 H13A 121.1 . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.1(8) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
N2 C16 C15 119.8(7) . . ?
N2 C16 C17 114.6(6) . . ?
C15 C16 C17 125.7(7) . . ?
C18 C17 C22 122.3(7) . . ?
C18 C17 C16 123.8(7) . . ?
C22 C17 C16 113.8(7) . . ?
C19 C18 C17 118.5(8) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C20 C19 C18 121.4(8) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C22 121.0(7) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C17 115.8(7) . . ?
C21 C22 Ir1 128.7(5) . . ?
C17 C22 Ir1 115.5(5) . . ?
C24 C23 C28 119.9(7) . . ?
C24 C23 N3 122.3(7) . . ?
C28 C23 N3 117.9(7) . . ?
C23 C24 C25 118.6(8) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C26 C25 C24 122.2(8) . . ?
C26 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
C25 C26 C27 119.1(8) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C26 C27 C28 119.2(8) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C23 C28 C27 121.0(8) . . ?
C23 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 112.6(6) . . ?
N4 C30 C29 117.0(6) . . ?
C31 C30 C29 130.5(6) . . ?
C33 C31 C30 132.1(6) . . ?
C33 C31 C32 123.9(6) . . ?
C30 C31 C32 104.0(6) . . ?
O1 C32 N3 120.8(6) . . ?
O1 C32 C31 132.5(7) . . ?
N3 C32 C31 106.7(6) . . ?
O2 C33 C31 124.0(6) . . ?
O2 C33 C34 114.5(6) . . ?
C31 C33 C34 121.4(6) . . ?
C35 C34 C33 111.7(6) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C40 C35 C36 119.3(8) . . ?
C40 C35 C34 121.9(7) . . ?
C36 C35 C34 118.7(8) . . ?
C35 C36 C37 120.1(9) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.9(9) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C39 C38 C37 118.1(10) . . ?
C39 C38 H38A 121.0 . . ?
C37 C38 H38A 121.0 . . ?
C38 C39 C40 120.2(10) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C35 C40 C39 121.5(8) . . ?
C35 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
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
Ir1 C22 1.962(7) . ?
Ir1 C11 1.968(6) . ?
Ir1 N1 2.032(5) . ?
Ir1 N2 2.042(5) . ?
Ir1 O1 2.167(4) . ?
Ir1 O2 2.171(4) . ?
O1 C32 1.269(7) . ?
O2 C33 1.262(7) . ?
N1 C1 1.343(8) . ?
N1 C5 1.356(8) . ?
N2 C12 1.327(8) . ?
N2 C16 1.350(8) . ?
N3 C32 1.379(8) . ?
N3 N4 1.401(7) . ?
N3 C23 1.417(8) . ?
N4 C30 1.317(8) . ?
C1 C2 1.344(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.362(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.399(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.456(9) . ?
C6 C7 1.397(9) . ?
C6 C11 1.437(9) . ?
C7 C8 1.375(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.380(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.392(9) . ?
C10 H10A 0.9300 . ?
C12 C13 1.371(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.339(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.370(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.460(9) . ?
C17 C18 1.407(10) . ?
C17 C22 1.416(9) . ?
C18 C19 1.368(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.355(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.395(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.411(9) . ?
C21 H21A 0.9300 . ?
C23 C24 1.366(9) . ?
C23 C28 1.375(9) . ?
C24 C25 1.390(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.362(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.374(11) . ?
C26 H26A 0.9300 . ?
C27 C28 1.391(11) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.501(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.426(9) . ?
C31 C33 1.404(9) . ?
C31 C32 1.429(9) . ?
C33 C34 1.525(9) . ?
C34 C35 1.516(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.355(10) . ?
C35 C36 1.371(10) . ?
C36 C37 1.375(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(14) . ?
C37 H37A 0.9300 . ?
C38 C39 1.372(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.381(10) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
