#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:13:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178426 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/47/4024779.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_4024779
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            'C76 H64'
_chemical_formula_weight         977.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1510(3)
_cell_length_b                   18.3170(4)
_cell_length_c                   21.0453(5)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     5455.0(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40842
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       0.0058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.1323
_refine_ls_shift/su_max          1.143
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+33.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3158
_refine_ls_wR_factor_ref         0.3204
_reflns_number_gt                9754
_reflns_number_total             11143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901177e_si_002.cif
_cod_data_source_block           08dc08lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4024779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.4082(4) 0.8632(4) 0.2043(3) 0.0284(14) Uani 1 1 d . A 1
C2 C 0.3410(4) 0.9195(4) 0.2037(3) 0.0309(15) Uani 1 1 d . A 1
H2 H 0.3133 0.9342 0.2428 0.037 Uiso 1 1 calc R A 1
C3 C 0.3142(5) 0.9539(3) 0.1494(4) 0.0321(15) Uani 1 1 d . A 1
C4 C 0.2437(5) 1.0113(4) 0.1495(4) 0.0363(16) Uani 1 1 d . A 1
H4 H 0.2154 1.0261 0.1884 0.044 Uiso 1 1 calc R A 1
C5 C 0.2182(5) 1.0439(4) 0.0945(4) 0.0350(16) Uani 1 1 d . A 1
H5 H 0.1726 1.0820 0.0959 0.042 Uiso 1 1 calc R A 1
C6 C 0.2569(4) 1.0236(3) 0.0342(4) 0.0317(15) Uani 1 1 d . A 1
C7 C 0.2296(4) 1.0575(3) -0.0215(4) 0.0341(16) Uani 1 1 d . A 1
H7 H 0.1851 1.0963 -0.0203 0.041 Uiso 1 1 calc R A 1
C8 C 0.2680(5) 1.0345(3) -0.0800(4) 0.0322(15) Uani 1 1 d . A 1
H8 H 0.2516 1.0594 -0.1180 0.039 Uiso 1 1 calc R A 1
C9 C 0.3299(4) 0.9754(3) -0.0819(3) 0.0281(14) Uani 1 1 d . A 1
H9 H 0.3543 0.9597 -0.1217 0.034 Uiso 1 1 calc R A 1
C10 C 0.3570(4) 0.9385(3) -0.0265(3) 0.0245(13) Uani 1 1 d . A 1
C11 C 0.4256(4) 0.8797(3) -0.0261(3) 0.0270(13) Uani 1 1 d . A 1
C12 C 0.4747(4) 0.8636(3) 0.0294(3) 0.0179(11) Uani 1 1 d . A 1
C13 C 0.4310(4) 0.8834(3) 0.0902(3) 0.0216(12) Uani 1 1 d . A 1
C14 C 0.4526(4) 0.8480(3) 0.1465(3) 0.0244(13) Uani 1 1 d . A 1
H14 H 0.5001 0.8114 0.1458 0.029 Uiso 1 1 calc R A 1
C15 C 0.3549(4) 0.9341(3) 0.0904(3) 0.0269(13) Uani 1 1 d . A 1
C16 C 0.3239(4) 0.9646(3) 0.0326(3) 0.0278(14) Uani 1 1 d . A 1
C17 C 0.4469(4) 0.8349(3) -0.0840(3) 0.0239(12) Uani 1 1 d . A 1
C18 C 0.3822(4) 0.8277(3) -0.1338(3) 0.0220(12) Uani 1 1 d . A 1
H18 H 0.3240 0.8533 -0.1313 0.026 Uiso 1 1 calc R A 1
C19 C 0.3998(4) 0.7847(3) -0.1865(3) 0.0242(13) Uani 1 1 d . A 1
C20 C 0.4851(5) 0.7475(4) -0.1893(3) 0.0355(16) Uani 1 1 d . A 1
H20 H 0.4992 0.7189 -0.2257 0.043 Uiso 1 1 calc R A 1
C21 C 0.5503(5) 0.7511(4) -0.1402(3) 0.0383(16) Uani 1 1 d . A 1
C22 C 0.6412(6) 0.7174(6) -0.1428(4) 0.065(3) Uani 1 1 d . A 1
H22 H 0.6570 0.6888 -0.1789 0.078 Uiso 1 1 calc R A 1
C23 C 0.7060(6) 0.7246(6) -0.0957(4) 0.059(3) Uani 1 1 d . A 1
H23 H 0.7678 0.7054 -0.1015 0.071 Uiso 1 1 calc R A 1
C24 C 0.6829(5) 0.7601(4) -0.0381(3) 0.0320(15) Uani 1 1 d . A 1
C25 C 0.7460(4) 0.7633(4) 0.0130(3) 0.0333(15) Uani 1 1 d . A 1
H25 H 0.8056 0.7396 0.0099 0.040 Uiso 1 1 calc R A 1
C26 C 0.7231(4) 0.7998(3) 0.0671(3) 0.0234(12) Uani 1 1 d . A 1
H26 H 0.7682 0.8038 0.1004 0.028 Uiso 1 1 calc R A 1
C27 C 0.6336(4) 0.8318(3) 0.0744(3) 0.0209(12) Uani 1 1 d . A 1
H27 H 0.6183 0.8562 0.1128 0.025 Uiso 1 1 calc R A 1
C28 C 0.5663(4) 0.8280(3) 0.0252(3) 0.0221(12) Uani 1 1 d . A 1
C29 C 0.5928(4) 0.7938(3) -0.0326(3) 0.0226(12) Uani 1 1 d . A 1
C30 C 0.5285(4) 0.7929(3) -0.0846(3) 0.0246(12) Uani 1 1 d . A 1
C31 C 0.4359(5) 0.8194(5) 0.2639(3) 0.0425(18) Uani 1 1 d . A 1
C32 C 0.3844(6) 0.8467(6) 0.3239(4) 0.054(2) Uani 1 1 d . A 1
H32A H 0.4007 0.8153 0.3600 0.080 Uiso 1 1 calc R A 1
H32B H 0.3160 0.8451 0.3168 0.080 Uiso 1 1 calc R A 1
H32C H 0.4037 0.8970 0.3330 0.080 Uiso 1 1 calc R A 1
C33 C 0.4097(12) 0.7417(5) 0.2520(5) 0.096(5) Uani 1 1 d . A 1
H33A H 0.4487 0.7221 0.2175 0.144 Uiso 1 1 calc R A 1
H33B H 0.3429 0.7389 0.2400 0.144 Uiso 1 1 calc R A 1
H33C H 0.4203 0.7131 0.2907 0.144 Uiso 1 1 calc R A 1
C34 C 0.5420(7) 0.8226(9) 0.2743(5) 0.095(5) Uani 1 1 d . A 1
H34A H 0.5742 0.7969 0.2397 0.143 Uiso 1 1 calc R A 1
H34B H 0.5577 0.7994 0.3149 0.143 Uiso 1 1 calc R A 1
H34C H 0.5626 0.8737 0.2751 0.143 Uiso 1 1 calc R A 1
C35 C 0.3316(4) 0.7782(3) -0.2431(3) 0.0244(13) Uani 1 1 d . A 1
C36 C 0.2396(5) 0.8183(4) -0.2302(4) 0.0362(16) Uani 1 1 d . A 1
H36A H 0.1981 0.8140 -0.2673 0.054 Uiso 1 1 calc R A 1
H36B H 0.2529 0.8699 -0.2219 0.054 Uiso 1 1 calc R A 1
H36C H 0.2085 0.7967 -0.1931 0.054 Uiso 1 1 calc R A 1
C37 C 0.3066(5) 0.6965(4) -0.2538(3) 0.0337(15) Uani 1 1 d . A 1
H37A H 0.3643 0.6692 -0.2636 0.051 Uiso 1 1 calc R A 1
H37B H 0.2622 0.6923 -0.2893 0.051 Uiso 1 1 calc R A 1
H37C H 0.2776 0.6766 -0.2152 0.051 Uiso 1 1 calc R A 1
C38 C 0.3768(5) 0.8080(4) -0.3032(3) 0.0369(16) Uani 1 1 d . A 1
H38A H 0.3897 0.8602 -0.2978 0.055 Uiso 1 1 calc R A 1
H38B H 0.3338 0.8010 -0.3391 0.055 Uiso 1 1 calc R A 1
H38C H 0.4362 0.7821 -0.3114 0.055 Uiso 1 1 calc R A 1
C39 C 0.3922(10) 0.5513(8) 0.0183(8) 0.031(4) Uiso 0.545(7) 1 d P B 1
C40 C 0.3939(9) 0.5578(6) -0.0460(8) 0.023(3) Uiso 0.545(7) 1 d P B 1
H40 H 0.4469 0.5796 -0.0662 0.027 Uiso 0.545(7) 1 calc PR B 1
C41 C 0.3181(10) 0.5328(6) -0.0826(6) 0.020(3) Uiso 0.545(7) 1 d P B 1
C42 C 0.3178(12) 0.5394(8) -0.1502(7) 0.033(3) Uiso 0.545(7) 1 d P B 1
H42 H 0.3711 0.5602 -0.1709 0.040 Uiso 0.545(7) 1 calc PR B 1
C43 C 0.2424(11) 0.5164(7) -0.1860(6) 0.026(3) Uiso 0.545(7) 1 d P B 1
H43 H 0.2451 0.5216 -0.2309 0.031 Uiso 0.545(7) 1 calc PR B 1
C44 C 0.1605(11) 0.4851(8) -0.1582(7) 0.030(3) Uiso 0.545(7) 1 d P B 1
C45 C 0.0830(12) 0.4590(8) -0.1940(8) 0.041(3) Uiso 0.545(7) 1 d P B 1
H45 H 0.0852 0.4621 -0.2391 0.049 Uiso 0.545(7) 1 calc PR B 1
C46 C 0.0044(12) 0.4293(8) -0.1651(7) 0.030(3) Uiso 0.545(7) 1 d P B 1
H46 H -0.0479 0.4135 -0.1899 0.036 Uiso 0.545(7) 1 calc PR B 1
C47 C 0.0024(9) 0.4226(7) -0.0967(7) 0.028(3) Uiso 0.545(7) 1 d P B 1
H47 H -0.0525 0.4043 -0.0762 0.034 Uiso 0.545(7) 1 calc PR B 1
C48 C 0.0782(11) 0.4422(8) -0.0619(8) 0.028(4) Uiso 0.545(7) 1 d P B 1
C49 C 0.0784(8) 0.4350(7) 0.0077(7) 0.016(3) Uiso 0.545(7) 1 d P B 1
C50 C 0.1366(10) 0.4803(8) 0.0420(7) 0.017(4) Uiso 0.545(7) 1 d P B 1
C51 C 0.2307(13) 0.5067(10) 0.0163(9) 0.025(6) Uiso 0.545(7) 1 d P B 1
C52 C 0.3100(11) 0.5265(8) 0.0496(8) 0.029(4) Uiso 0.545(7) 1 d P B 1
H52 H 0.3096 0.5234 0.0947 0.035 Uiso 0.545(7) 1 calc PR B 1
C53 C 0.2353(11) 0.5045(8) -0.0489(8) 0.024(5) Uiso 0.545(7) 1 d P B 1
C54 C 0.1588(14) 0.4770(10) -0.0848(9) 0.033(5) Uiso 0.545(7) 1 d P B 1
C55 C 0.0115(8) 0.3881(6) 0.0409(6) 0.023(2) Uiso 0.545(7) 1 d P B 1
C56 C -0.0286(8) 0.3267(7) 0.0147(6) 0.027(2) Uiso 0.545(7) 1 d P B 1
H56 H -0.0117 0.3146 -0.0277 0.033 Uiso 0.545(7) 1 calc PR B 1
C57 C -0.0924(9) 0.2806(7) 0.0459(6) 0.035(3) Uiso 0.545(7) 1 d P B 1
C58 C -0.1121(10) 0.2969(7) 0.1081(6) 0.031(3) Uiso 0.545(7) 1 d P B 1
H58 H -0.1544 0.2660 0.1305 0.037 Uiso 0.545(7) 1 calc PR B 1
C59 C -0.0722(9) 0.3579(8) 0.1409(6) 0.031(3) Uiso 0.545(7) 1 d P B 1
C60 C -0.1006(9) 0.3774(7) 0.2010(6) 0.033(3) Uiso 0.545(7) 1 d P B 1
H60 H -0.1479 0.3499 0.2223 0.040 Uiso 0.545(7) 1 calc PR B 1
C61 C -0.0578(12) 0.4406(11) 0.2318(8) 0.041(5) Uiso 0.545(7) 1 d P B 1
H61 H -0.0782 0.4557 0.2728 0.050 Uiso 0.545(7) 1 calc PR B 1
C62 C 0.0134(9) 0.4784(8) 0.2001(6) 0.033(3) Uiso 0.545(7) 1 d P B 1
C63 C 0.0553(9) 0.5390(9) 0.2306(7) 0.028(3) Uiso 0.545(7) 1 d P B 1
H63 H 0.0364 0.5515 0.2726 0.033 Uiso 0.545(7) 1 calc PR B 1
C64 C 0.1249(10) 0.5815(8) 0.1998(6) 0.035(3) Uiso 0.545(7) 1 d P B 1
H64 H 0.1519 0.6230 0.2198 0.042 Uiso 0.545(7) 1 calc PR B 1
C65 C 0.1530(9) 0.5601(8) 0.1380(6) 0.023(3) Uiso 0.545(7) 1 d P B 1
H65 H 0.1997 0.5884 0.1169 0.028 Uiso 0.545(7) 1 calc PR B 1
C66 C 0.1155(9) 0.4993(8) 0.1062(6) 0.020(3) Uiso 0.545(7) 1 d P B 1
C67 C 0.0405(9) 0.4597(8) 0.1389(6) 0.022(2) Uiso 0.545(7) 1 d P B 1
C68 C -0.0038(8) 0.4017(7) 0.1068(6) 0.022(2) Uiso 0.545(7) 1 d P B 1
C39' C 0.3881(10) 0.5570(8) -0.0035(9) 0.019(3) Uiso 0.455(7) 1 d P B 2
C40' C 0.3776(10) 0.5552(7) -0.0697(7) 0.017(3) Uiso 0.455(7) 1 d P B 2
H40' H 0.4272 0.5731 -0.0959 0.020 Uiso 0.455(7) 1 calc PR B 2
C41' C 0.2932(11) 0.5269(7) -0.0986(7) 0.018(3) Uiso 0.455(7) 1 d P B 2
C42' C 0.2852(13) 0.5272(8) -0.1641(7) 0.020(3) Uiso 0.455(7) 1 d P B 2
H42' H 0.3355 0.5443 -0.1900 0.025 Uiso 0.455(7) 1 calc PR B 2
C43' C 0.2008(15) 0.5016(10) -0.1912(9) 0.037(4) Uiso 0.455(7) 1 d P B 2
H43' H 0.1917 0.5043 -0.2359 0.044 Uiso 0.455(7) 1 calc PR B 2
C44' C 0.1288(14) 0.4717(10) -0.1514(8) 0.033(4) Uiso 0.455(7) 1 d P B 2
C45' C 0.0452(16) 0.4430(10) -0.1781(9) 0.035(4) Uiso 0.455(7) 1 d P B 2
H45' H 0.0361 0.4436 -0.2228 0.042 Uiso 0.455(7) 1 calc PR B 2
C46' C -0.0226(12) 0.4144(9) -0.1391(9) 0.033(3) Uiso 0.455(7) 1 d P B 2
H46' H -0.0785 0.3961 -0.1584 0.039 Uiso 0.455(7) 1 calc PR B 2
C47' C -0.0155(12) 0.4103(9) -0.0735(8) 0.031(3) Uiso 0.455(7) 1 d P B 2
H47' H -0.0643 0.3889 -0.0487 0.037 Uiso 0.455(7) 1 calc PR B 2
C48' C 0.0705(11) 0.4403(9) -0.0433(9) 0.023(4) Uiso 0.455(7) 1 d P B 2
C49' C 0.0838(11) 0.4447(9) 0.0266(9) 0.024(4) Uiso 0.455(7) 1 d P B 2
C50' C 0.1500(13) 0.4893(9) 0.0519(9) 0.019(5) Uiso 0.455(7) 1 d P B 2
C51' C 0.2218(15) 0.5100(11) 0.0061(10) 0.019(6) Uiso 0.455(7) 1 d P B 2
C52' C 0.3091(12) 0.5365(9) 0.0328(9) 0.026(4) Uiso 0.455(7) 1 d P B 2
H52' H 0.3135 0.5402 0.0778 0.031 Uiso 0.455(7) 1 calc PR B 2
C53' C 0.2203(12) 0.5036(8) -0.0614(8) 0.012(4) Uiso 0.455(7) 1 d P B 2
C54' C 0.1396(15) 0.4714(11) -0.0919(9) 0.024(5) Uiso 0.455(7) 1 d P B 2
C55' C 0.0210(9) 0.4002(7) 0.0673(7) 0.017(3) Uiso 0.455(7) 1 d P B 2
C56' C -0.0200(9) 0.3326(7) 0.0510(6) 0.018(3) Uiso 0.455(7) 1 d P B 2
H56' H -0.0079 0.3138 0.0097 0.022 Uiso 0.455(7) 1 calc PR B 2
C57' C -0.0773(12) 0.2915(8) 0.0917(7) 0.027(3) Uiso 0.455(7) 1 d P B 2
C58' C -0.0951(10) 0.3216(9) 0.1509(7) 0.030(3) Uiso 0.455(7) 1 d P B 2
H58' H -0.1379 0.2968 0.1782 0.035 Uiso 0.455(7) 1 calc PR B 2
C59' C -0.0526(9) 0.3887(7) 0.1738(6) 0.021(3) Uiso 0.455(7) 1 d P B 2
C60' C -0.0677(11) 0.4184(9) 0.2333(7) 0.018(3) Uiso 0.455(7) 1 d P B 2
H60' H -0.1100 0.3941 0.2613 0.022 Uiso 0.455(7) 1 calc PR B 2
C61' C -0.0241(10) 0.4820(8) 0.2542(7) 0.027(3) Uiso 0.455(7) 1 d P B 2
H61' H -0.0390 0.5017 0.2947 0.032 Uiso 0.455(7) 1 calc PR B 2
C62' C 0.0411(10) 0.5163(9) 0.2155(7) 0.022(3) Uiso 0.455(7) 1 d P B 2
C63' C 0.0896(10) 0.5772(8) 0.2358(7) 0.025(3) Uiso 0.455(7) 1 d P B 2
H63' H 0.0799 0.5949 0.2777 0.030 Uiso 0.455(7) 1 calc PR B 2
C64' C 0.1551(11) 0.6145(9) 0.1943(7) 0.032(3) Uiso 0.455(7) 1 d P B 2
H64' H 0.1826 0.6595 0.2070 0.039 Uiso 0.455(7) 1 calc PR B 2
C65' C 0.1771(12) 0.5846(9) 0.1367(7) 0.025(3) Uiso 0.455(7) 1 d P B 2
H65' H 0.2230 0.6073 0.1104 0.030 Uiso 0.455(7) 1 calc PR B 2
C66' C 0.1320(11) 0.5202(10) 0.1163(7) 0.022(3) Uiso 0.455(7) 1 d P B 2
C67' C 0.0626(9) 0.4879(8) 0.1521(6) 0.016(3) Uiso 0.455(7) 1 d P B 2
C68' C 0.0117(9) 0.4261(8) 0.1309(6) 0.012(2) Uiso 0.455(7) 1 d P B 2
C69 C 0.4766(9) 0.5748(8) 0.0582(7) 0.032(3) Uiso 0.545(7) 1 d P B 1
C70 C 0.5619(10) 0.5968(8) 0.0163(8) 0.040(3) Uiso 0.545(7) 1 d P B 1
H70A H 0.5444 0.6384 -0.0105 0.061 Uiso 0.545(7) 1 calc PR B 1
H70B H 0.5801 0.5555 -0.0107 0.061 Uiso 0.545(7) 1 calc PR B 1
H70C H 0.6153 0.6104 0.0435 0.061 Uiso 0.545(7) 1 calc PR B 1
C71 C 0.4435(12) 0.6379(9) 0.1017(8) 0.047(4) Uiso 0.545(7) 1 d P B 1
H71A H 0.4639 0.6284 0.1454 0.071 Uiso 0.545(7) 1 calc PR B 1
H71B H 0.3744 0.6413 0.1003 0.071 Uiso 0.545(7) 1 calc PR B 1
H71C H 0.4711 0.6839 0.0868 0.071 Uiso 0.545(7) 1 calc PR B 1
C72 C 0.5041(14) 0.5117(11) 0.1039(10) 0.056(4) Uiso 0.545(7) 1 d P B 1
H72A H 0.5164 0.4674 0.0793 0.084 Uiso 0.545(7) 1 calc PR B 1
H72B H 0.4521 0.5028 0.1337 0.084 Uiso 0.545(7) 1 calc PR B 1
H72C H 0.5610 0.5252 0.1277 0.084 Uiso 0.545(7) 1 calc PR B 1
C69' C 0.4794(11) 0.5856(9) 0.0317(9) 0.031(3) Uiso 0.455(7) 1 d P B 2
C70' C 0.5612(13) 0.6004(10) -0.0159(9) 0.042(4) Uiso 0.455(7) 1 d P B 2
H70D H 0.5461 0.6436 -0.0415 0.064 Uiso 0.455(7) 1 calc PR B 2
H70E H 0.5690 0.5581 -0.0439 0.064 Uiso 0.455(7) 1 calc PR B 2
H70F H 0.6199 0.6089 0.0076 0.064 Uiso 0.455(7) 1 calc PR B 2
C71' C 0.4581(11) 0.6575(9) 0.0683(8) 0.034(3) Uiso 0.455(7) 1 d P B 2
H71D H 0.4492 0.6974 0.0379 0.051 Uiso 0.455(7) 1 calc PR B 2
H71E H 0.5112 0.6690 0.0965 0.051 Uiso 0.455(7) 1 calc PR B 2
H71F H 0.4006 0.6513 0.0937 0.051 Uiso 0.455(7) 1 calc PR B 2
C72' C 0.5161(14) 0.5252(11) 0.0777(10) 0.046(5) Uiso 0.455(7) 1 d P B 2
H72D H 0.5761 0.5408 0.0965 0.069 Uiso 0.455(7) 1 calc PR B 2
H72E H 0.5257 0.4798 0.0540 0.069 Uiso 0.455(7) 1 calc PR B 2
H72F H 0.4695 0.5172 0.1114 0.069 Uiso 0.455(7) 1 calc PR B 2
C73 C -0.1333(11) 0.2138(9) 0.0111(7) 0.046(4) Uiso 0.545(7) 1 d P B 1
C74 C -0.160(3) 0.229(3) -0.0527(19) 0.182(17) Uiso 0.545(7) 1 d P B 1
H74A H -0.1956 0.1871 -0.0698 0.273 Uiso 0.545(7) 1 calc PR B 1
H74B H -0.1039 0.2372 -0.0785 0.273 Uiso 0.545(7) 1 calc PR B 1
H74C H -0.2005 0.2724 -0.0537 0.273 Uiso 0.545(7) 1 calc PR B 1
C75 C -0.2298(19) 0.1965(17) 0.0376(14) 0.106(9) Uiso 0.545(7) 1 d P B 1
H75A H -0.2235 0.1617 0.0727 0.159 Uiso 0.545(7) 1 calc PR B 1
H75B H -0.2691 0.1750 0.0041 0.159 Uiso 0.545(7) 1 calc PR B 1
H75C H -0.2594 0.2414 0.0531 0.159 Uiso 0.545(7) 1 calc PR B 1
C76 C -0.078(5) 0.153(4) 0.015(3) 0.30(4) Uiso 0.545(7) 1 d P B 1
H76A H -0.0176 0.1656 0.0356 0.451 Uiso 0.545(7) 1 calc PR B 1
H76B H -0.0651 0.1342 -0.0278 0.451 Uiso 0.545(7) 1 calc PR B 1
H76C H -0.1100 0.1154 0.0401 0.451 Uiso 0.545(7) 1 calc PR B 1
C73' C -0.1202(12) 0.2198(9) 0.0743(8) 0.039(4) Uiso 0.455(7) 1 d P B 2
C74' C -0.1981(18) 0.2396(14) 0.0204(12) 0.071(6) Uiso 0.455(7) 1 d P B 2
H74D H -0.2543 0.2091 0.0264 0.106 Uiso 0.455(7) 1 calc PR B 2
H74E H -0.1713 0.2305 -0.0218 0.106 Uiso 0.455(7) 1 calc PR B 2
H74F H -0.2157 0.2911 0.0241 0.106 Uiso 0.455(7) 1 calc PR B 2
C75' C -0.1641(14) 0.1784(11) 0.1274(9) 0.050(5) Uiso 0.455(7) 1 d P B 2
H75D H -0.2303 0.1932 0.1321 0.075 Uiso 0.455(7) 1 calc PR B 2
H75E H -0.1299 0.1887 0.1669 0.075 Uiso 0.455(7) 1 calc PR B 2
H75F H -0.1610 0.1260 0.1182 0.075 Uiso 0.455(7) 1 calc PR B 2
C76' C -0.0476(15) 0.1678(12) 0.0484(10) 0.052(5) Uiso 0.455(7) 1 d P B 2
H76D H -0.0662 0.1175 0.0584 0.077 Uiso 0.455(7) 1 calc PR B 2
H76E H 0.0140 0.1782 0.0677 0.077 Uiso 0.455(7) 1 calc PR B 2
H76F H -0.0433 0.1737 0.0022 0.077 Uiso 0.455(7) 1 calc PR B 2
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'
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
C14 C1 C2 116.4(6) . . ?
C14 C1 C31 119.4(6) . . ?
C2 C1 C31 124.2(6) . . ?
C3 C2 C1 122.5(6) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C15 120.3(6) . . ?
C2 C3 C4 121.8(7) . . ?
C15 C3 C4 117.9(7) . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 122.8(6) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 C16 120.1(6) . . ?
C5 C6 C16 118.0(7) . . ?
C6 C7 C8 119.9(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.5(7) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C16 118.6(6) . . ?
C9 C10 C11 123.1(6) . . ?
C16 C10 C11 117.9(6) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 C17 117.9(5) . . ?
C10 C11 C17 122.4(6) . . ?
C11 C12 C28 119.2(5) . . ?
C11 C12 C13 118.1(5) . . ?
C28 C12 C13 122.7(5) . . ?
C14 C13 C15 118.0(6) . . ?
C14 C13 C12 122.6(5) . . ?
C15 C13 C12 118.9(6) . . ?
C13 C14 C1 123.6(6) . . ?
C13 C14 H14 118.2 . . ?
C1 C14 H14 118.2 . . ?
C16 C15 C3 121.9(6) . . ?
C16 C15 C13 119.5(6) . . ?
C3 C15 C13 118.6(6) . . ?
C15 C16 C10 121.5(5) . . ?
C15 C16 C6 118.9(6) . . ?
C10 C16 C6 119.6(6) . . ?
C30 C17 C18 119.2(6) . . ?
C30 C17 C11 118.5(5) . . ?
C18 C17 C11 121.9(5) . . ?
C19 C18 C17 122.5(6) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.9(6) . . ?
C18 C19 C35 123.6(5) . . ?
C20 C19 C35 118.5(5) . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 123.5(7) . . ?
C20 C21 C30 119.3(6) . . ?
C22 C21 C30 117.1(6) . . ?
C23 C22 C21 122.7(7) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 121.0(7) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 122.1(6) . . ?
C25 C24 C29 119.4(6) . . ?
C23 C24 C29 118.5(6) . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 118.2(5) . . ?
C27 C28 C12 122.4(5) . . ?
C29 C28 C12 119.1(5) . . ?
C28 C29 C24 120.0(5) . . ?
C28 C29 C30 119.7(5) . . ?
C24 C29 C30 120.3(5) . . ?
C17 C30 C29 121.2(5) . . ?
C17 C30 C21 118.9(6) . . ?
C29 C30 C21 119.8(5) . . ?
C33 C31 C34 107.9(10) . . ?
C33 C31 C1 107.3(7) . . ?
C34 C31 C1 110.5(7) . . ?
C33 C31 C32 109.2(8) . . ?
C34 C31 C32 109.7(8) . . ?
C1 C31 C32 112.2(6) . . ?
C36 C35 C38 109.7(5) . . ?
C36 C35 C19 111.2(5) . . ?
C38 C35 C19 110.7(5) . . ?
C36 C35 C37 107.2(5) . . ?
C38 C35 C37 108.7(5) . . ?
C19 C35 C37 109.2(5) . . ?
C40 C39 C52 120.5(14) . . ?
C40 C39 C69 120.7(13) . . ?
C52 C39 C69 118.6(14) . . ?
C39 C40 C41 120.5(12) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 121.6(13) . . ?
C40 C41 C53 117.5(12) . . ?
C42 C41 C53 120.8(14) . . ?
C43 C42 C41 121.5(13) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 122.2(13) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 123.3(15) . . ?
C45 C44 C54 119.2(16) . . ?
C43 C44 C54 117.5(14) . . ?
C46 C45 C44 121.5(14) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 119.2(13) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 120.2(15) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C54 125.9(17) . . ?
C47 C48 C49 121.2(15) . . ?
C54 C48 C49 112.6(14) . . ?
C50 C49 C55 119.6(13) . . ?
C50 C49 C48 118.0(11) . . ?
C55 C49 C48 122.0(13) . . ?
C49 C50 C66 121.2(13) . . ?
C49 C50 C51 122.2(13) . . ?
C66 C50 C51 116.3(14) . . ?
C52 C51 C53 118.6(17) . . ?
C52 C51 C50 128.4(17) . . ?
C53 C51 C50 112.9(16) . . ?
C51 C52 C39 121.4(16) . . ?
C51 C52 H52 119.3 . . ?
C39 C52 H52 119.3 . . ?
C51 C53 C54 120.4(16) . . ?
C51 C53 C41 120.8(15) . . ?
C54 C53 C41 118.7(15) . . ?
C48 C54 C53 127.3(17) . . ?
C48 C54 C44 113.6(17) . . ?
C53 C54 C44 119.1(16) . . ?
C56 C55 C68 118.1(11) . . ?
C56 C55 C49 124.0(12) . . ?
C68 C55 C49 117.5(12) . . ?
C55 C56 C57 124.9(12) . . ?
C55 C56 H56 117.5 . . ?
C57 C56 H56 117.5 . . ?
C58 C57 C56 116.5(13) . . ?
C58 C57 C73 123.4(13) . . ?
C56 C57 C73 120.0(12) . . ?
C57 C58 C59 123.5(13) . . ?
C57 C58 H58 118.3 . . ?
C59 C58 H58 118.3 . . ?
C60 C59 C58 122.2(13) . . ?
C60 C59 C68 120.5(13) . . ?
C58 C59 C68 117.2(12) . . ?
C59 C60 C61 119.6(14) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 118.8(15) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C67 C62 C61 121.4(15) . . ?
C67 C62 C63 120.0(13) . . ?
C61 C62 C63 118.5(13) . . ?
C64 C63 C62 121.1(13) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 117.8(14) . . ?
C63 C64 H64 121.2 . . ?
C65 C64 H64 121.1 . . ?
C66 C65 C64 123.5(13) . . ?
C66 C65 H65 118.3 . . ?
C64 C65 H65 118.3 . . ?
C65 C66 C50 124.4(12) . . ?
C65 C66 C67 116.5(11) . . ?
C50 C66 C67 118.5(13) . . ?
C62 C67 C68 120.7(13) . . ?
C62 C67 C66 121.0(14) . . ?
C68 C67 C66 118.3(11) . . ?
C67 C68 C55 122.2(11) . . ?
C67 C68 C59 118.5(12) . . ?
C55 C68 C59 119.1(11) . . ?
C40' C39' C52' 116.8(14) . . ?
C40' C39' C69' 124.1(15) . . ?
C52' C39' C69' 119.0(16) . . ?
C39' C40' C41' 121.2(12) . . ?
C39' C40' H40' 119.4 . . ?
C41' C40' H40' 119.4 . . ?
C53' C41' C42' 120.8(17) . . ?
C53' C41' C40' 119.9(15) . . ?
C42' C41' C40' 119.2(13) . . ?
C41' C42' C43' 118.3(14) . . ?
C41' C42' H42' 120.8 . . ?
C43' C42' H42' 120.9 . . ?
C42' C43' C44' 119.7(16) . . ?
C42' C43' H43' 120.1 . . ?
C44' C43' H43' 120.1 . . ?
C54' C44' C45' 120(2) . . ?
C54' C44' C43' 119.8(19) . . ?
C45' C44' C43' 120.5(17) . . ?
C46' C45' C44' 119.5(16) . . ?
C46' C45' H45' 120.3 . . ?
C44' C45' H45' 120.2 . . ?
C45' C46' C47' 124.6(16) . . ?
C45' C46' H46' 117.7 . . ?
C47' C46' H46' 117.7 . . ?
C46' C47' C48' 117.8(17) . . ?
C46' C47' H47' 121.1 . . ?
C48' C47' H47' 121.1 . . ?
C47' C48' C49' 123.3(16) . . ?
C47' C48' C54' 112.3(17) . . ?
C49' C48' C54' 124.2(15) . . ?
C50' C49' C55' 121.5(16) . . ?
C50' C49' C48' 120.6(15) . . ?
C55' C49' C48' 117.9(16) . . ?
C49' C50' C51' 112.5(17) . . ?
C49' C50' C66' 117.9(15) . . ?
C51' C50' C66' 128.7(17) . . ?
C53' C51' C52' 115.4(18) . . ?
C53' C51' C50' 129.0(19) . . ?
C52' C51' C50' 115.4(18) . . ?
C39' C52' C51' 124.0(17) . . ?
C39' C52' H52' 118.0 . . ?
C51' C52' H52' 118.0 . . ?
C41' C53' C51' 122.4(18) . . ?
C41' C53' C54' 118.2(16) . . ?
C51' C53' C54' 119.4(16) . . ?
C44' C54' C53' 122.6(19) . . ?
C44' C54' C48' 126(2) . . ?
C53' C54' C48' 111.3(16) . . ?
C56' C55' C68' 118.9(13) . . ?
C56' C55' C49' 126.2(14) . . ?
C68' C55' C49' 114.5(13) . . ?
C57' C56' C55' 124.2(13) . . ?
C57' C56' H56' 117.9 . . ?
C55' C56' H56' 117.9 . . ?
C58' C57' C56' 116.2(13) . . ?
C58' C57' C73' 119.8(15) . . ?
C56' C57' C73' 124.0(14) . . ?
C57' C58' C59' 124.1(15) . . ?
C57' C58' H58' 118.0 . . ?
C59' C58' H58' 118.0 . . ?
C60' C59' C58' 124.7(14) . . ?
C60' C59' C68' 118.3(13) . . ?
C58' C59' C68' 117.0(13) . . ?
C59' C60' C61' 123.2(15) . . ?
C59' C60' H60' 118.4 . . ?
C61' C60' H60' 118.4 . . ?
C62' C61' C60' 119.4(15) . . ?
C62' C61' H61' 120.3 . . ?
C60' C61' H61' 120.3 . . ?
C63' C62' C61' 121.2(15) . . ?
C63' C62' C67' 117.8(13) . . ?
C61' C62' C67' 121.0(16) . . ?
C62' C63' C64' 121.0(13) . . ?
C62' C63' H63' 119.5 . . ?
C64' C63' H63' 119.5 . . ?
C65' C64' C63' 119.5(15) . . ?
C65' C64' H64' 120.3 . . ?
C63' C64' H64' 120.3 . . ?
C64' C65' C66' 120.3(16) . . ?
C64' C65' H65' 119.9 . . ?
C66' C65' H65' 119.9 . . ?
C67' C66' C65' 121.2(16) . . ?
C67' C66' C50' 117.3(17) . . ?
C65' C66' C50' 121.2(13) . . ?
C66' C67' C68' 122.5(13) . . ?
C66' C67' C62' 119.8(15) . . ?
C68' C67' C62' 117.7(12) . . ?
C67' C68' C55' 121.0(11) . . ?
C67' C68' C59' 120.1(11) . . ?
C55' C68' C59' 118.9(13) . . ?
C39 C69 C71 107.4(11) . . ?
C39 C69 C70 111.7(13) . . ?
C71 C69 C70 112.3(12) . . ?
C39 C69 C72 109.1(13) . . ?
C71 C69 C72 105.4(13) . . ?
C70 C69 C72 110.6(13) . . ?
C70' C69' C71' 108.4(13) . . ?
C70' C69' C72' 106.1(14) . . ?
C71' C69' C72' 111.0(15) . . ?
C70' C69' C39' 111.4(15) . . ?
C71' C69' C39' 110.8(12) . . ?
C72' C69' C39' 109.2(14) . . ?
C69' C70' H70D 109.4 . . ?
C69' C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C69' C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C69' C71' H71D 109.5 . . ?
C69' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C69' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69' C72' H72D 109.5 . . ?
C69' C72' H72E 109.4 . . ?
H72D C72' H72E 109.5 . . ?
C69' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C76 C73 C74 112(4) . . ?
C76 C73 C75 109(3) . . ?
C74 C73 C75 98(2) . . ?
C76 C73 C57 114(3) . . ?
C74 C73 C57 113(2) . . ?
C75 C73 C57 109.4(17) . . ?
C75' C73' C57' 115.8(15) . . ?
C75' C73' C76' 103.6(15) . . ?
C57' C73' C76' 111.6(15) . . ?
C75' C73' C74' 110.9(16) . . ?
C57' C73' C74' 104.5(15) . . ?
C76' C73' C74' 110.6(16) . . ?
C73' C74' H74D 109.6 . . ?
C73' C74' H74E 109.4 . . ?
H74D C74' H74E 109.5 . . ?
C73' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C73' C75' H75D 109.5 . . ?
C73' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C73' C75' H75F 109.4 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C73' C76' H76D 109.2 . . ?
C73' C76' H76E 109.7 . . ?
H76D C76' H76E 109.5 . . ?
C73' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
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
C1 C14 1.397(9) . ?
C1 C2 1.402(9) . ?
C1 C31 1.540(10) . ?
C2 C3 1.359(10) . ?
C2 H2 0.9500 . ?
C3 C15 1.417(10) . ?
C3 C4 1.449(10) . ?
C4 C5 1.353(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.431(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(11) . ?
C6 C16 1.438(8) . ?
C7 C8 1.410(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(9) . ?
C9 H9 0.9500 . ?
C10 C16 1.413(9) . ?
C10 C11 1.451(9) . ?
C11 C12 1.391(9) . ?
C11 C17 1.500(9) . ?
C12 C28 1.453(8) . ?
C12 C13 1.466(8) . ?
C13 C14 1.383(9) . ?
C13 C15 1.422(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(9) . ?
C17 C30 1.387(8) . ?
C17 C18 1.396(8) . ?
C18 C19 1.384(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(9) . ?
C19 C35 1.536(8) . ?
C20 C21 1.385(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(10) . ?
C21 C30 1.433(9) . ?
C22 C23 1.356(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.413(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(9) . ?
C24 C29 1.422(8) . ?
C25 C26 1.360(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.418(8) . ?
C29 C30 1.424(8) . ?
C31 C33 1.492(14) . ?
C31 C34 1.519(12) . ?
C31 C32 1.541(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.518(9) . ?
C35 C38 1.519(9) . ?
C35 C37 1.554(9) . ?
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 C40 1.357(19) . ?
C39 C52 1.41(2) . ?
C39 C69 1.52(2) . ?
C40 C41 1.399(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.428(18) . ?
C41 C53 1.463(19) . ?
C42 C43 1.372(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.42(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.41(2) . ?
C44 C54 1.55(2) . ?
C45 C46 1.38(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.45(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.348(19) . ?
C47 H47 0.9500 . ?
C48 C54 1.39(2) . ?
C48 C49 1.471(19) . ?
C49 C50 1.37(2) . ?
C49 C55 1.456(16) . ?
C50 C66 1.428(18) . ?
C50 C51 1.52(2) . ?
C51 C52 1.37(2) . ?
C51 C53 1.37(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.41(2) . ?
C55 C56 1.375(18) . ?
C55 C68 1.426(17) . ?
C56 C57 1.399(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(19) . ?
C57 C73 1.54(2) . ?
C58 C59 1.430(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(18) . ?
C59 C68 1.449(17) . ?
C60 C61 1.46(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.39(2) . ?
C61 H61 0.9500 . ?
C62 C67 1.388(17) . ?
C62 C63 1.413(19) . ?
C63 C64 1.413(19) . ?
C63 H63 0.9500 . ?
C64 C65 1.414(18) . ?
C64 H64 0.9500 . ?
C65 C66 1.403(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.457(18) . ?
C67 C68 1.406(18) . ?
C39' C40' 1.40(2) . ?
C39' C52' 1.41(2) . ?
C39' C69' 1.58(2) . ?
C40' C41' 1.44(2) . ?
C40' H40' 0.9500 . ?
C41' C53' 1.37(2) . ?
C41' C42' 1.38(2) . ?
C42' C43' 1.40(2) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.43(3) . ?
C43' H43' 0.9500 . ?
C44' C54' 1.26(3) . ?
C44' C45' 1.41(3) . ?
C45' C46' 1.37(3) . ?
C45' H45' 0.9500 . ?
C46' C47' 1.39(2) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.48(2) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.49(2) . ?
C48' C54' 1.52(3) . ?
C49' C50' 1.35(2) . ?
C49' C55' 1.48(2) . ?
C50' C51' 1.45(3) . ?
C50' C66' 1.49(2) . ?
C51' C53' 1.42(3) . ?
C51' C52' 1.44(3) . ?
C52' H52' 0.9500 . ?
C53' C54' 1.44(2) . ?
C55' C56' 1.409(18) . ?
C55' C68' 1.427(19) . ?
C56' C57' 1.40(2) . ?
C56' H56' 0.9500 . ?
C57' C58' 1.39(2) . ?
C57' C73' 1.49(2) . ?
C58' C59' 1.45(2) . ?
C58' H58' 0.9500 . ?
C59' C60' 1.38(2) . ?
C59' C68' 1.453(18) . ?
C60' C61' 1.39(2) . ?
C60' H60' 0.9500 . ?
C61' C62' 1.38(2) . ?
C61' H61' 0.9500 . ?
C62' C63' 1.38(2) . ?
C62' C67' 1.47(2) . ?
C63' C64' 1.45(2) . ?
C63' H63' 0.9500 . ?
C64' C65' 1.37(2) . ?
C64' H64' 0.9500 . ?
C65' C66' 1.41(2) . ?
C65' H65' 0.9500 . ?
C66' C67' 1.372(19) . ?
C67' C68' 1.413(17) . ?
C69 C71 1.55(2) . ?
C69 C70 1.55(2) . ?
C69 C72 1.55(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C69' C70' 1.55(2) . ?
C69' C71' 1.56(2) . ?
C69' C72' 1.56(3) . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73 C76 1.37(7) . ?
C73 C74 1.42(4) . ?
C73 C75 1.51(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9992 . ?
C76 H76B 1.0019 . ?
C76 H76C 1.0019 . ?
C73' C75' 1.49(2) . ?
C73' C76' 1.50(3) . ?
C73' C74' 1.62(3) . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
