#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:13:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178426 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/47/4024778.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_4024778
loop_
_publ_author_name
'Anupam Mukherjee'
'Kamalkishore Pati'
'Rai-Shung Liu'
_publ_section_title
;
A Convenient Synthesis of Tetrabenzo[de,hi,mn,qr]naphthacene from Readily
Available 1,2-Di(phenanthren-4-yl)ethyne
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6311
_journal_page_last               6314
_journal_paper_doi               10.1021/jo901177e
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C39 H36 Cl3 I'
_chemical_formula_weight         737.93
_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                99.513(2)
_cell_angle_beta                 94.431(2)
_cell_angle_gamma                116.986(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6718(3)
_cell_length_b                   10.2182(3)
_cell_length_c                   19.3697(7)
_cell_measurement_reflns_used    7760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     1656.95(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17551
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.8659
_exptl_absorpt_correction_T_min  0.7476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.4924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                5057
_reflns_number_total             7564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901177e_si_001.cif
_cod_data_source_block           ic13249
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024778
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
I1 I -0.2420(2) 0.4310(2) 0.42879(11) 0.0333(2) Uani 0.50 1 d P A 1
Cl1 Cl -0.2173(10) 0.4414(11) 0.4176(5) 0.075(2) Uani 0.50 1 d P A 2
C1 C -0.0432(4) 0.4427(4) 0.47370(19) 0.0426(8) Uani 1 1 d . . .
C2 C -0.0008(4) 0.3287(4) 0.43676(18) 0.0397(8) Uani 1 1 d . A .
C3 C -0.0679(4) 0.1757(3) 0.44171(16) 0.0319(7) Uani 1 1 d . . .
C4 C -0.1806(4) 0.1066(3) 0.48781(17) 0.0322(7) Uani 1 1 d . A .
C5 C -0.2230(4) 0.1866(4) 0.53972(19) 0.0406(8) Uani 1 1 d . . .
H5 H -0.1765 0.2931 0.5464 0.049 Uiso 1 1 calc R A .
C6 C -0.3300(4) 0.1165(4) 0.58149(18) 0.0416(8) Uani 1 1 d . A .
H6 H -0.3553 0.1750 0.6165 0.050 Uiso 1 1 calc R . .
C7 C -0.4014(4) -0.0387(4) 0.57322(19) 0.0405(8) Uani 1 1 d . . .
H7 H -0.4780 -0.0871 0.6011 0.049 Uiso 1 1 calc R A .
C8 C -0.3600(4) -0.1209(4) 0.52439(18) 0.0399(8) Uani 1 1 d . A .
H8 H -0.4074 -0.2271 0.5191 0.048 Uiso 1 1 calc R . .
C9 C -0.2480(4) -0.0516(3) 0.48150(17) 0.0342(8) Uani 1 1 d . . .
C10 C -0.1982(4) -0.1387(4) 0.43517(18) 0.0386(8) Uani 1 1 d . A .
H10 H -0.2450 -0.2446 0.4311 0.046 Uiso 1 1 calc R . .
C11 C -0.0851(4) -0.0728(3) 0.39688(18) 0.0356(8) Uani 1 1 d . . .
H11 H -0.0487 -0.1319 0.3686 0.043 Uiso 1 1 calc R A .
C12 C -0.0190(4) 0.0849(3) 0.39820(16) 0.0302(7) Uani 1 1 d . A .
C13 C 0.0967(4) 0.1466(3) 0.35580(17) 0.0320(7) Uani 1 1 d . . .
H13 H 0.1281 0.0822 0.3281 0.038 Uiso 1 1 calc R A .
C14 C 0.1654(4) 0.2954(4) 0.35295(17) 0.0333(7) Uani 1 1 d . A .
C15 C 0.1096(4) 0.3836(4) 0.39343(18) 0.0405(8) Uani 1 1 d . . .
H15 H 0.1502 0.4861 0.3908 0.049 Uiso 1 1 calc R A .
C16 C 0.2940(4) 0.3696(4) 0.30984(17) 0.0356(8) Uani 1 1 d . . .
C17 C 0.2304(4) 0.4211(4) 0.25057(19) 0.0415(8) Uani 1 1 d . A .
H17A H 0.1988 0.4952 0.2717 0.062 Uiso 1 1 calc R . .
H17B H 0.1390 0.3340 0.2196 0.062 Uiso 1 1 calc R . .
H17C H 0.3127 0.4670 0.2226 0.062 Uiso 1 1 calc R . .
C18 C 0.4357(4) 0.5074(4) 0.3585(2) 0.0493(10) Uani 1 1 d . A .
H18A H 0.4044 0.5835 0.3765 0.074 Uiso 1 1 calc R . .
H18B H 0.5211 0.5498 0.3314 0.074 Uiso 1 1 calc R . .
H18C H 0.4721 0.4767 0.3984 0.074 Uiso 1 1 calc R . .
C19 C 0.3526(4) 0.2609(4) 0.27633(19) 0.0437(9) Uani 1 1 d . A .
H19A H 0.4368 0.3127 0.2502 0.066 Uiso 1 1 calc R . .
H19B H 0.2652 0.1733 0.2436 0.066 Uiso 1 1 calc R . .
H19C H 0.3932 0.2273 0.3138 0.066 Uiso 1 1 calc R . .
I2 I 0.5081(3) 0.3836(3) 0.09810(10) 0.0435(4) Uani 0.50 1 d P . .
Cl2 Cl 0.5287(11) 0.3706(10) 0.0829(3) 0.0435(14) Uani 0.50 1 d PD . .
C20 C 0.4555(8) 0.4317(7) 0.0048(3) 0.0295(12) Uani 0.60 1 d PD . 1
C20' C 0.5492(11) 0.5206(11) 0.0298(4) 0.0291(17) Uani 0.40 1 d PD . 2
C21 C 0.6639(4) 0.6972(4) 0.0550(2) 0.0492(10) Uani 1 1 d . . .
C22 C 0.8281(4) 0.7718(4) 0.05069(17) 0.0342(7) Uani 1 1 d . . .
C23 C 0.9072(4) 0.7116(4) 0.00416(18) 0.0371(8) Uani 1 1 d . . .
C24 C 0.8360(4) 0.5629(4) -0.03758(19) 0.0427(9) Uani 1 1 d . . .
H24 H 0.7312 0.4943 -0.0343 0.051 Uiso 1 1 calc R . .
C25 C 0.9148(4) 0.5152(4) -0.0828(2) 0.0480(9) Uani 1 1 d . . .
H25 H 0.8631 0.4152 -0.1110 0.058 Uiso 1 1 calc R . .
C26 C 1.0689(4) 0.6114(4) -0.0878(2) 0.0484(9) Uani 1 1 d . . .
H26 H 1.1215 0.5781 -0.1202 0.058 Uiso 1 1 calc R . .
C27 C 1.1448(4) 0.7538(4) -0.04619(19) 0.0434(9) Uani 1 1 d . . .
H27 H 1.2515 0.8183 -0.0487 0.052 Uiso 1 1 calc R . .
C28 C 1.0673(4) 0.8065(4) 0.00042(17) 0.0347(8) Uani 1 1 d . . .
C29 C 1.1493(4) 0.9554(4) 0.04434(17) 0.0355(8) Uani 1 1 d . . .
H29 H 1.2559 1.0187 0.0412 0.043 Uiso 1 1 calc R . .
C30 C 1.0792(4) 1.0070(4) 0.08954(17) 0.0331(7) Uani 1 1 d . . .
H30 H 1.1379 1.1057 0.1188 0.040 Uiso 1 1 calc R . .
C31 C 0.9167(3) 0.9174(3) 0.09537(16) 0.0301(7) Uani 1 1 d . . .
C32 C 0.8484(4) 0.9801(3) 0.14207(16) 0.0311(7) Uani 1 1 d . . .
H32 H 0.9128 1.0785 0.1709 0.037 Uiso 1 1 calc R . .
C33 C 0.6907(4) 0.9051(3) 0.14823(16) 0.0316(7) Uani 1 1 d . . .
C34 C 0.6026(4) 0.7632(4) 0.1023(2) 0.0455(9) Uani 1 1 d . . .
H34 H 0.4935 0.7089 0.1040 0.055 Uiso 1 1 calc R . .
C35 C 0.6128(4) 0.9718(4) 0.19808(17) 0.0345(7) Uani 1 1 d . . .
C36 C 0.7278(4) 1.1297(4) 0.24153(19) 0.0452(9) Uani 1 1 d . . .
H36A H 0.7743 1.1965 0.2094 0.068 Uiso 1 1 calc R . .
H36B H 0.8114 1.1256 0.2716 0.068 Uiso 1 1 calc R . .
H36C H 0.6716 1.1686 0.2716 0.068 Uiso 1 1 calc R . .
C37 C 0.4806(4) 0.9808(4) 0.1543(2) 0.0433(9) Uani 1 1 d . . .
H37A H 0.5247 1.0470 0.1216 0.065 Uiso 1 1 calc R . .
H37B H 0.4284 1.0213 0.1861 0.065 Uiso 1 1 calc R . .
H37C H 0.4039 0.8797 0.1269 0.065 Uiso 1 1 calc R . .
C38 C 0.5423(5) 0.8686(4) 0.2497(2) 0.0518(10) Uani 1 1 d . . .
H38A H 0.4926 0.9114 0.2820 0.078 Uiso 1 1 calc R . .
H38B H 0.6263 0.8606 0.2773 0.078 Uiso 1 1 calc R . .
H38C H 0.4633 0.7683 0.2225 0.078 Uiso 1 1 calc R . .
C39 C 0.8990(5) 0.7016(5) 0.2182(2) 0.0667(12) Uani 1 1 d . . .
H39A H 0.8598 0.7740 0.2337 0.080 Uiso 1 1 calc R . .
H39B H 0.8552 0.6552 0.1671 0.080 Uiso 1 1 calc R . .
Cl3 Cl 1.10635(13) 0.79921(12) 0.22940(6) 0.0623(3) Uani 1 1 d . . .
Cl4 Cl 0.83365(17) 0.56241(13) 0.26623(7) 0.0822(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C1 C1 C2 127.2(5) 2_566 . ?
C1 C1 Cl1 119.0(5) 2_566 . ?
C2 C1 Cl1 111.5(4) . . ?
C1 C1 I1 116.8(4) 2_566 . ?
C2 C1 I1 115.5(3) . . ?
Cl1 C1 I1 9.4(2) . . ?
C15 C2 C3 120.8(3) . . ?
C15 C2 C1 113.8(3) . . ?
C3 C2 C1 125.4(3) . . ?
C12 C3 C2 115.9(3) . . ?
C12 C3 C4 118.4(3) . . ?
C2 C3 C4 125.6(3) . . ?
C5 C4 C9 117.2(3) . . ?
C5 C4 C3 124.3(3) . . ?
C9 C4 C3 118.5(3) . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 119.3(3) . . ?
C8 C9 C10 120.0(3) . . ?
C4 C9 C10 120.6(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C3 C12 C13 121.3(3) . . ?
C3 C12 C11 120.3(3) . . ?
C13 C12 C11 118.4(3) . . ?
C14 C13 C12 122.7(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 115.7(3) . . ?
C13 C14 C16 125.2(3) . . ?
C15 C14 C16 119.1(3) . . ?
C2 C15 C14 123.5(3) . . ?
C2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C14 C16 C17 109.8(3) . . ?
C14 C16 C18 109.8(3) . . ?
C17 C16 C18 109.0(3) . . ?
C14 C16 C19 111.5(3) . . ?
C17 C16 C19 109.0(3) . . ?
C18 C16 C19 107.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20' I2 C20 27.4(2) . . ?
C20' Cl2 C20 28.8(3) . . ?
C20 C20 C21 122.7(7) 2_665 2_665 ?
C20 C20 Cl2 118.2(7) 2_665 . ?
C21 C20 Cl2 115.0(5) 2_665 . ?
C20 C20 I2 117.9(7) 2_665 . ?
C21 C20 I2 118.5(4) 2_665 . ?
Cl2 C20 I2 11.3(2) . . ?
C20' C20' C21 114.8(10) 2_665 . ?
C20' C20' Cl2 118.7(11) 2_665 . ?
C21 C20' Cl2 126.2(6) . . ?
C20' C20' I2 120.8(11) 2_665 . ?
C21 C20' I2 121.4(5) . . ?
Cl2 C20' I2 11.5(2) . . ?
C34 C21 C22 120.7(3) . . ?
C34 C21 C20 115.8(3) . 2_665 ?
C22 C21 C20 121.2(4) . 2_665 ?
C34 C21 C20' 110.5(4) . . ?
C22 C21 C20' 125.5(4) . . ?
C20 C21 C20' 33.5(3) 2_665 . ?
C31 C22 C21 115.3(3) . . ?
C31 C22 C23 119.0(3) . . ?
C21 C22 C23 125.7(3) . . ?
C24 C23 C28 116.8(3) . . ?
C24 C23 C22 124.4(3) . . ?
C28 C23 C22 118.7(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 C29 120.2(3) . . ?
C23 C28 C29 119.8(3) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 121.8(3) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C32 C31 C22 121.7(3) . . ?
C32 C31 C30 119.1(3) . . ?
C22 C31 C30 119.2(3) . . ?
C33 C32 C31 122.9(3) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 115.1(3) . . ?
C32 C33 C35 123.9(3) . . ?
C34 C33 C35 120.9(3) . . ?
C21 C34 C33 124.2(3) . . ?
C21 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
C33 C35 C36 112.7(3) . . ?
C33 C35 C37 109.1(3) . . ?
C36 C35 C37 108.3(3) . . ?
C33 C35 C38 109.2(3) . . ?
C36 C35 C38 108.6(3) . . ?
C37 C35 C38 109.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl4 C39 Cl3 111.9(2) . . ?
Cl4 C39 H39A 109.2 . . ?
Cl3 C39 H39A 109.2 . . ?
Cl4 C39 H39B 109.2 . . ?
Cl3 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
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
I1 C1 1.992(4) . ?
Cl1 C1 1.926(10) . ?
C1 C1 1.302(7) 2_566 ?
C1 C2 1.496(5) . ?
C2 C15 1.382(5) . ?
C2 C3 1.419(4) . ?
C3 C12 1.413(4) . ?
C3 C4 1.465(4) . ?
C4 C5 1.394(5) . ?
C4 C9 1.420(4) . ?
C5 C6 1.373(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.364(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(5) . ?
C10 C11 1.350(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.433(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(4) . ?
C13 C14 1.368(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(4) . ?
C14 C16 1.527(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.535(5) . ?
C16 C18 1.536(5) . ?
C16 C19 1.539(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
I2 C20' 2.014(9) . ?
I2 C20 2.036(7) . ?
Cl2 C20' 1.929(9) . ?
Cl2 C20 1.931(8) . ?
C20 C20 1.320(12) 2_665 ?
C20 C21 1.522(8) 2_665 ?
C20' C20' 1.312(18) 2_665 ?
C20' C21 1.591(11) . ?
C21 C34 1.375(5) . ?
C21 C22 1.433(4) . ?
C21 C20 1.522(8) 2_665 ?
C22 C31 1.414(4) . ?
C22 C23 1.458(4) . ?
C23 C24 1.412(4) . ?
C23 C28 1.422(4) . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.428(4) . ?
C29 C30 1.329(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.441(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(4) . ?
C33 C35 1.525(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.525(4) . ?
C35 C37 1.525(5) . ?
C35 C38 1.542(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Cl4 1.732(4) . ?
C39 Cl3 1.763(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
