#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:52:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178613 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/24/4072407.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_4072407
loop_
_publ_author_name
'Zhao, Shu-Bin'
'Wucher, Philipp'
'Hudson, Zachary M.'
'McCormick, Theresa M.'
'Liu, Xiang-Yang'
'Wang, Suning'
'Feng, Xiao-Dong'
'Lu, Zheng-Hong'
_publ_section_title
;
 Impact of the Linker on the Electronic and Luminescent Properties of
 Diboryl Compounds: Molecules with Two BMes2Groups and the Peculiar
 Behavior of 1,6-(BMes2)2pyrene
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6446
_journal_paper_doi               10.1021/om800856g
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C84 H124 B2 F2 N2'
_chemical_formula_weight         1221.47
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   19.6359(16)
_cell_length_b                   19.7648(17)
_cell_length_c                   22.7120(19)
_cell_measurement_reflns_used    4052
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      2.25
_cell_volume                     8814.5(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57503
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.2211
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2839
_reflns_number_gt                3087
_reflns_number_total             9727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800856g_si_002.cif
_cod_data_source_block           zs181
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4072407
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'
'-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
F1 F 0.57540(10) 0.21759(8) 0.56181(7) 0.0979(6) Uani 1 1 d . . .
B1 B 0.5390(2) 0.18903(16) 0.61287(16) 0.0791(10) Uani 1 1 d . . .
N1 N 0.5840(2) 0.20278(16) 0.37598(15) 0.1192(10) Uani 1 1 d . A .
C1 C 0.60068(16) 0.17073(15) 0.66106(13) 0.0815(9) Uani 1 1 d . . .
C2 C 0.61184(18) 0.10862(16) 0.68941(14) 0.0868(9) Uani 1 1 d . . .
C3 C 0.6658(2) 0.0999(2) 0.72888(16) 0.1044(11) Uani 1 1 d . . .
H3A H 0.6715 0.0566 0.7463 0.125 Uiso 1 1 calc R . .
C4 C 0.7108(2) 0.1497(3) 0.7440(2) 0.1162(13) Uani 1 1 d . . .
C5 C 0.6999(2) 0.2110(3) 0.7164(2) 0.1140(13) Uani 1 1 d . . .
H5A H 0.7298 0.2473 0.7256 0.137 Uiso 1 1 calc R . .
C6 C 0.6474(2) 0.22342(16) 0.67547(16) 0.0947(11) Uani 1 1 d . . .
C7 C 0.56866(19) 0.04580(15) 0.68071(16) 0.1053(11) Uani 1 1 d . . .
H7A H 0.5690 0.0188 0.7169 0.158 Uiso 1 1 calc R . .
H7B H 0.5873 0.0189 0.6482 0.158 Uiso 1 1 calc R . .
H7C H 0.5218 0.0591 0.6714 0.158 Uiso 1 1 calc R . .
C8 C 0.6431(2) 0.29291(18) 0.64943(18) 0.1236(14) Uani 1 1 d . . .
H8A H 0.6774 0.3221 0.6678 0.185 Uiso 1 1 calc R . .
H8B H 0.5976 0.3117 0.6565 0.185 Uiso 1 1 calc R . .
H8C H 0.6515 0.2904 0.6069 0.185 Uiso 1 1 calc R . .
C9 C 0.7700(2) 0.1389(3) 0.7865(2) 0.170(2) Uani 1 1 d . . .
H9A H 0.7524 0.1233 0.8245 0.255 Uiso 1 1 calc R . .
H9B H 0.7945 0.1816 0.7919 0.255 Uiso 1 1 calc R . .
H9C H 0.8011 0.1048 0.7703 0.255 Uiso 1 1 calc R . .
C10 C 0.48571(17) 0.24601(15) 0.64032(15) 0.0868(9) Uani 1 1 d . . .
C11 C 0.4660(2) 0.30452(18) 0.60942(18) 0.1125(12) Uani 1 1 d . . .
C12 C 0.4221(3) 0.35276(19) 0.6339(3) 0.1380(16) Uani 1 1 d . . .
H12A H 0.4111 0.3920 0.6117 0.166 Uiso 1 1 calc R . .
C13 C 0.3948(3) 0.3451(2) 0.6883(3) 0.1357(16) Uani 1 1 d . . .
C14 C 0.4097(2) 0.2860(2) 0.71802(19) 0.1179(13) Uani 1 1 d . . .
H14A H 0.3887 0.2779 0.7550 0.141 Uiso 1 1 calc R . .
C15 C 0.45512(19) 0.23758(17) 0.69539(16) 0.0938(10) Uani 1 1 d . . .
C16 C 0.4644(2) 0.1748(2) 0.73132(15) 0.1151(12) Uani 1 1 d . . .
H16A H 0.4486 0.1355 0.7088 0.173 Uiso 1 1 calc R . .
H16B H 0.4379 0.1785 0.7678 0.173 Uiso 1 1 calc R . .
H16C H 0.5127 0.1692 0.7410 0.173 Uiso 1 1 calc R . .
C17 C 0.4889(3) 0.3197(2) 0.5459(2) 0.163(2) Uani 1 1 d . . .
H17A H 0.4802 0.2801 0.5210 0.244 Uiso 1 1 calc R . .
H17B H 0.5377 0.3301 0.5456 0.244 Uiso 1 1 calc R . .
H17C H 0.4633 0.3585 0.5307 0.244 Uiso 1 1 calc R . .
C18 C 0.3445(3) 0.3969(2) 0.7149(3) 0.208(3) Uani 1 1 d . . .
H18A H 0.3565 0.4425 0.7016 0.312 Uiso 1 1 calc R . .
H18B H 0.3469 0.3949 0.7580 0.312 Uiso 1 1 calc R . .
H18C H 0.2981 0.3860 0.7021 0.312 Uiso 1 1 calc R . .
C19 C 0.49498(17) 0.12588(13) 0.58378(11) 0.0715(8) Uani 1 1 d . . .
C20 C 0.42465(18) 0.12101(14) 0.59059(13) 0.0798(9) Uani 1 1 d . . .
H20A H 0.4028 0.1542 0.6142 0.096 Uiso 1 1 calc R . .
C21 C 0.38466(16) 0.07177(14) 0.56579(13) 0.0786(8) Uani 1 1 d . . .
H21A H 0.3371 0.0709 0.5735 0.094 Uiso 1 1 calc R . .
C22 C 0.41403(17) 0.02249(13) 0.52896(12) 0.0715(8) Uani 1 1 d . . .
C23 C 0.48494(15) 0.02459(12) 0.51878(11) 0.0607(7) Uani 1 1 d . . .
C24 C 0.52476(16) 0.07662(13) 0.54603(11) 0.0647(7) Uani 1 1 d . . .
C25 C 0.59594(17) 0.07563(14) 0.53498(13) 0.0776(8) Uani 1 1 d . . .
H25A H 0.6237 0.1090 0.5531 0.093 Uiso 1 1 calc R . .
C26 C 0.6256(2) 0.02944(15) 0.49989(15) 0.0776(9) Uani 1 1 d . . .
H26 H 0.6662(15) 0.0249(14) 0.4940(12) 0.075(11) Uiso 1 1 d . . .
C28A C 0.5879(19) 0.3255(17) 0.4164(10) 0.187(12) Uani 0.40 1 d P A 5
H28A H 0.5482 0.3234 0.4432 0.225 Uiso 0.40 1 calc PR A 5
H28B H 0.6291 0.3110 0.4382 0.225 Uiso 0.40 1 calc PR A 5
C29A C 0.5971(12) 0.3983(12) 0.3913(12) 0.232(10) Uiso 0.40 1 d P A 5
H29A H 0.6379 0.4000 0.3658 0.278 Uiso 0.40 1 calc PR A 5
H29B H 0.5569 0.4107 0.3672 0.278 Uiso 0.40 1 calc PR A 5
C30A C 0.6041(13) 0.4433(12) 0.4371(11) 0.279(10) Uiso 0.40 1 d P A 5
H30A H 0.6092 0.4892 0.4214 0.419 Uiso 0.40 1 calc PR A 5
H30B H 0.6445 0.4315 0.4603 0.419 Uiso 0.40 1 calc PR A 5
H30C H 0.5636 0.4413 0.4623 0.419 Uiso 0.40 1 calc PR A 5
C27 C 0.5750(3) 0.2754(2) 0.3550(2) 0.1561(18) Uani 1 1 d . . .
H27C H 0.5286 0.2823 0.3389 0.187 Uiso 1 1 calc R A 5
H27D H 0.6086 0.2864 0.3239 0.187 Uiso 1 1 calc R A 5
C28 C 0.5552(12) 0.3282(10) 0.3960(7) 0.162(6) Uani 0.60 1 d P A 6
H28C H 0.5904 0.3314 0.4271 0.194 Uiso 0.60 1 calc PR A 6
H28D H 0.5120 0.3146 0.4152 0.194 Uiso 0.60 1 calc PR A 6
C29 C 0.5457(7) 0.3959(4) 0.3700(4) 0.159(3) Uani 0.60 1 d P A 6
H29C H 0.5098 0.3925 0.3395 0.191 Uiso 0.60 1 calc PR A 6
H29D H 0.5885 0.4084 0.3496 0.191 Uiso 0.60 1 calc PR A 6
C30 C 0.5271(7) 0.4527(7) 0.4108(6) 0.244(5) Uiso 0.60 1 d P A 6
H30D H 0.5218 0.4946 0.3882 0.367 Uiso 0.60 1 calc PR A 6
H30E H 0.5631 0.4586 0.4402 0.367 Uiso 0.60 1 calc PR A 6
H30F H 0.4841 0.4420 0.4307 0.367 Uiso 0.60 1 calc PR A 6
C33 C 0.4010(3) 0.1513(3) 0.4179(3) 0.182(2) Uani 1 1 d . . .
H33C H 0.4138 0.1046 0.4290 0.218 Uiso 1 1 calc R . .
H33D H 0.3977 0.1782 0.4545 0.218 Uiso 1 1 calc R . .
C31 C 0.5248(2) 0.1779(2) 0.41115(18) 0.1230(13) Uani 1 1 d . . .
H31A H 0.5217 0.2051 0.4477 0.148 Uiso 1 1 calc R A .
H31B H 0.5337 0.1305 0.4228 0.148 Uiso 1 1 calc R . .
C32 C 0.4569(3) 0.1807(3) 0.3800(2) 0.169(2) Uani 1 1 d . A .
H32A H 0.4598 0.1551 0.3427 0.203 Uiso 1 1 calc R . .
H32B H 0.4458 0.2283 0.3704 0.203 Uiso 1 1 calc R . .
C34 C 0.3348(4) 0.1496(4) 0.3902(3) 0.242(3) Uani 1 1 d . . .
H34A H 0.3052 0.1181 0.4116 0.364 Uiso 1 1 calc R . .
H34B H 0.3396 0.1346 0.3493 0.364 Uiso 1 1 calc R . .
H34C H 0.3147 0.1950 0.3911 0.364 Uiso 1 1 calc R . .
C35 C 0.5937(3) 0.1615(2) 0.31973(19) 0.1347(15) Uani 1 1 d . . .
H35A H 0.5538 0.1687 0.2938 0.162 Uiso 1 1 calc R A .
H35B H 0.6344 0.1786 0.2987 0.162 Uiso 1 1 calc R . .
C36 C 0.6022(3) 0.0860(3) 0.3305(2) 0.175(2) Uani 1 1 d . A .
H36A H 0.5581 0.0666 0.3432 0.210 Uiso 1 1 calc R . .
H36B H 0.6355 0.0789 0.3626 0.210 Uiso 1 1 calc R . .
C37 C 0.6279(5) 0.0475(3) 0.2724(3) 0.240(4) Uani 1 1 d . . .
H37A H 0.6678 0.0705 0.2548 0.288 Uiso 1 1 calc R A .
H37B H 0.6399 -0.0001 0.2810 0.288 Uiso 1 1 calc R . .
C38 C 0.5760(5) 0.0512(5) 0.2386(5) 0.283(4) Uiso 1 1 d . A .
H38A H 0.5863 0.0289 0.2010 0.424 Uiso 1 1 calc R . .
H38B H 0.5648 0.0988 0.2314 0.424 Uiso 1 1 calc R . .
H38C H 0.5372 0.0286 0.2573 0.424 Uiso 1 1 calc R . .
C39 C 0.6450(4) 0.1989(4) 0.4168(3) 0.150(2) Uani 1 1 d . . .
C40 C 0.726(5) 0.185(4) 0.398(4) 0.75(9) Uiso 0.40 1 d P A 9
H40A H 0.7365 0.1367 0.4039 0.905 Uiso 0.40 1 calc PR A 9
H40B H 0.7323 0.1965 0.3563 0.905 Uiso 0.40 1 calc PR A 9
C41 C 0.7687(6) 0.2237(6) 0.4322(6) 0.271(4) Uani 1 1 d . . .
C42 C 0.7593(10) 0.2556(10) 0.4770(9) 0.297(9) Uiso 0.60 1 d P A 10
H42A H 0.8024 0.2604 0.4983 0.445 Uiso 0.60 1 calc PR A 10
H42B H 0.7263 0.2318 0.5018 0.445 Uiso 0.60 1 calc PR A 10
H42C H 0.7416 0.3005 0.4670 0.445 Uiso 0.60 1 calc PR A 10
C42A C 0.7802(14) 0.1704(15) 0.4746(13) 0.312(13) Uiso 0.40 1 d P A 11
H42D H 0.8096 0.1873 0.5062 0.469 Uiso 0.40 1 calc PR A 11
H42E H 0.8022 0.1320 0.4552 0.469 Uiso 0.40 1 calc PR A 11
H42F H 0.7365 0.1560 0.4913 0.469 Uiso 0.40 1 calc PR A 11
C40A C 0.7102(4) 0.2217(5) 0.3902(4) 0.138(3) Uani 0.60 1 d P A 12
H40C H 0.7036 0.2676 0.3735 0.166 Uiso 0.60 1 calc PR A 12
H40D H 0.7218 0.1910 0.3572 0.166 Uiso 0.60 1 calc PR A 12
H39A H 0.628(2) 0.2239(19) 0.457(2) 0.140(15) Uiso 1 1 d . . .
H39B H 0.652(2) 0.156(2) 0.4260(18) 0.127(16) Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
F1 B1 C19 103.2(2) . .
F1 B1 C10 110.0(2) . .
C19 B1 C10 109.4(3) . .
F1 B1 C1 104.3(2) . .
C19 B1 C1 118.4(2) . .
C10 B1 C1 111.0(2) . .
C31 N1 C39 105.8(4) . .
C31 N1 C27 112.8(3) . .
C39 N1 C27 109.3(4) . .
C31 N1 C35 111.6(3) . .
C39 N1 C35 112.7(4) . .
C27 N1 C35 104.8(3) . .
C2 C1 C6 115.7(3) . .
C2 C1 B1 127.1(3) . .
C6 C1 B1 117.3(3) . .
C3 C2 C1 121.3(3) . .
C3 C2 C7 114.0(3) . .
C1 C2 C7 124.7(3) . .
C4 C3 C2 124.2(4) . .
C3 C4 C5 114.6(4) . .
C3 C4 C9 123.4(5) . .
C5 C4 C9 121.9(5) . .
C4 C5 C6 124.5(4) . .
C5 C6 C1 119.7(3) . .
C5 C6 C8 117.4(3) . .
C1 C6 C8 122.9(4) . .
C15 C10 C11 115.2(3) . .
C15 C10 B1 121.8(3) . .
C11 C10 B1 123.0(3) . .
C12 C11 C10 122.1(4) . .
C12 C11 C17 114.8(4) . .
C10 C11 C17 123.1(3) . .
C13 C12 C11 122.0(4) . .
C12 C13 C14 117.1(4) . .
C12 C13 C18 122.4(5) . .
C14 C13 C18 120.3(6) . .
C13 C14 C15 122.2(4) . .
C10 C15 C14 121.2(4) . .
C10 C15 C16 122.3(3) . .
C14 C15 C16 116.3(4) . .
C20 C19 C24 115.3(3) . .
C20 C19 B1 121.7(3) . .
C24 C19 B1 122.8(3) . .
C21 C20 C19 124.8(3) . .
C20 C21 C22 120.0(3) . .
C21 C22 C23 118.7(3) . .
C21 C22 C26 122.7(3) . 5_656
C23 C22 C26 118.5(3) . 5_656
C22 C23 C23 119.2(3) . 5_656
C22 C23 C24 119.2(2) . .
C23 C23 C24 121.5(3) 5_656 .
C25 C24 C19 121.4(3) . .
C25 C24 C23 116.8(2) . .
C19 C24 C23 121.8(3) . .
C26 C25 C24 122.7(3) . .
C25 C26 C22 121.2(4) . 5_656
C29A C28A C27 104.5(16) . .
C30A C29A C28A 109(2) . .
C28 C27 N1 120.5(7) . .
C28 C27 C28A 27.1(15) . .
N1 C27 C28A 105.6(10) . .
C27 C28 C29 115.3(12) . .
C28 C29 C30 117.4(11) . .
C34 C33 C32 114.6(5) . .
N1 C31 C32 115.1(4) . .
C31 C32 C33 111.2(4) . .
C36 C35 N1 113.8(4) . .
C35 C36 C37 111.6(4) . .
C38 C37 C36 102.5(8) . .
C40A C39 N1 114.6(5) . .
C40A C39 C40 29(3) . .
N1 C39 C40 127(4) . .
C41 C40 C39 111(6) . .
C42 C41 C40 132(4) . .
C42 C41 C42A 81.0(16) . .
C40 C41 C42A 94(4) . .
C42 C41 C40A 115.6(14) . .
C40 C41 C40A 32(4) . .
C42A C41 C40A 121.8(15) . .
C39 C40A C41 114.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 B1 1.475(4) .
B1 C19 1.656(4) .
B1 C10 1.659(5) .
B1 C1 1.672(5) .
N1 C31 1.494(5) .
N1 C39 1.516(6) .
N1 C27 1.523(5) .
N1 C35 1.527(5) .
C1 C2 1.404(4) .
C1 C6 1.425(4) .
C2 C3 1.398(4) .
C2 C7 1.516(4) .
C3 C4 1.368(5) .
C4 C5 1.381(6) .
C4 C9 1.525(6) .
C5 C6 1.410(5) .
C6 C8 1.498(5) .
C10 C15 1.397(4) .
C10 C11 1.407(5) .
C11 C12 1.401(5) .
C11 C17 1.540(6) .
C12 C13 1.354(6) .
C13 C14 1.381(6) .
C13 C18 1.545(6) .
C14 C15 1.406(5) .
C15 C16 1.497(5) .
C19 C20 1.393(4) .
C19 C24 1.423(4) .
C20 C21 1.372(4) .
C21 C22 1.407(4) .
C22 C23 1.412(4) .
C22 C26 1.445(4) 5_656
C23 C23 1.422(5) 5_656
C23 C24 1.432(4) .
C24 C25 1.420(4) .
C25 C26 1.344(4) .
C26 C22 1.445(4) 5_656
C28A C29A 1.56(4) .
C28A C27 1.73(3) .
C29A C30A 1.38(3) .
C27 C28 1.45(2) .
C28 C29 1.474(18) .
C29 C30 1.503(14) .
C33 C34 1.442(7) .
C33 C32 1.511(6) .
C31 C32 1.510(6) .
C35 C36 1.522(6) .
C36 C37 1.605(8) .
C37 C38 1.279(9) .
C39 C40A 1.485(9) .
C39 C40 1.66(9) .
C40 C41 1.37(9) .
C41 C42 1.211(18) .
C41 C42A 1.44(3) .
C41 C40A 1.494(15) .
