#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/09/7200964.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_7200964
loop_
_publ_author_name
'Lin, Zhenghuan'
'Wen, Yuh-Sheng'
'Chow, Tahsin J.'
_publ_section_title
;
 White light-emitting devices with a single emitting layer based on
 bisindolylmaleimide fluorophores
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5141
_journal_paper_doi               10.1039/b901627a
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C41 H26 F5 N3 O2,CH2Cl2 '
_chemical_formula_sum            'C42 H28 Cl2 F5 N3 O2'
_chemical_formula_weight         772.57
_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                 100.289(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2844(14)
_cell_length_b                   8.0018(6)
_cell_length_c                   22.3701(15)
_cell_measurement_reflns_used    3149
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.97
_cell_measurement_theta_min      2.71
_cell_volume                     3572.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1447
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23167
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0659
_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)+(0.0737P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                2738
_reflns_number_total             6105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901627a.txt
_cod_data_source_block           i9989
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200964
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
Cl1 Cl 0.67003(11) 0.5723(2) 0.28105(8) 0.1052(7) Uani 1 1 d . . .
Cl2 Cl 0.52754(13) 0.6112(4) 0.27664(13) 0.1823(13) Uani 1 1 d . . .
F8 F 0.76572(12) 0.5974(3) 0.14584(12) 0.0506(8) Uani 1 1 d . . .
F9 F 0.70932(14) 0.9010(4) 0.14256(14) 0.0647(9) Uani 1 1 d . . .
F10 F 0.57412(15) 0.9333(4) 0.11695(15) 0.0725(9) Uani 1 1 d . . .
F11 F 0.49687(15) 0.6566(4) 0.09336(19) 0.0984(13) Uani 1 1 d . . .
F12 F 0.55301(13) 0.3545(4) 0.09226(16) 0.0760(10) Uani 1 1 d . . .
O1 O 0.83720(14) 0.2535(4) 0.16054(13) 0.0343(8) Uani 1 1 d . . .
O2 O 0.63722(14) 0.1846(4) 0.22193(13) 0.0394(8) Uani 1 1 d . . .
N1 N 0.72927(16) 0.2500(4) 0.17935(15) 0.0287(9) Uani 1 1 d . . .
N15 N 0.98864(16) 0.0489(5) 0.30564(15) 0.0305(9) Uani 1 1 d . . .
N31 N 0.68036(18) -0.0380(5) 0.40012(18) 0.0365(10) Uani 1 1 d . . .
C2 C 0.7972(2) 0.2193(5) 0.1936(2) 0.0294(11) Uani 1 1 d . . .
C3 C 0.8107(2) 0.1388(5) 0.25474(18) 0.0282(11) Uani 1 1 d . . .
C4 C 0.7516(2) 0.1259(5) 0.27428(18) 0.0289(11) Uani 1 1 d . . .
C5 C 0.6977(2) 0.1877(5) 0.2251(2) 0.0302(11) Uani 1 1 d . . .
C6 C 0.6935(2) 0.2970(5) 0.11980(19) 0.0303(11) Uani 1 1 d . . .
H6A H 0.6590 0.2144 0.1063 0.036 Uiso 1 1 calc R . .
H6B H 0.7244 0.2960 0.0914 0.036 Uiso 1 1 calc R . .
C7 C 0.6614(2) 0.4668(6) 0.11866(19) 0.0299(11) Uani 1 1 d . . .
C8 C 0.6983(2) 0.6102(6) 0.13180(19) 0.0353(12) Uani 1 1 d . . .
C9 C 0.6703(3) 0.7650(6) 0.1312(2) 0.0423(13) Uani 1 1 d . . .
C10 C 0.6022(3) 0.7825(7) 0.1174(2) 0.0464(13) Uani 1 1 d . . .
C11 C 0.5640(2) 0.6421(8) 0.1052(2) 0.0567(15) Uani 1 1 d . . .
C12 C 0.5934(2) 0.4876(7) 0.1058(2) 0.0464(14) Uani 1 1 d . . .
C13 C 0.8759(2) 0.0747(6) 0.27960(19) 0.0291(11) Uani 1 1 d . . .
C14 C 0.9370(2) 0.1492(6) 0.28054(18) 0.0313(11) Uani 1 1 d . . .
H14 H 0.9425 0.2560 0.2657 0.038 Uiso 1 1 calc R . .
C16 C 0.9619(2) -0.1023(6) 0.32216(18) 0.0300(11) Uani 1 1 d . . .
C17 C 0.9935(2) -0.2463(6) 0.34782(19) 0.0342(12) Uani 1 1 d . . .
H17 H 1.0399 -0.2522 0.3585 0.041 Uiso 1 1 calc R . .
C18 C 0.9537(2) -0.3793(6) 0.3568(2) 0.0434(13) Uani 1 1 d . . .
H18 H 0.9735 -0.4768 0.3742 0.052 Uiso 1 1 calc R . .
C19 C 0.8838(2) -0.3705(6) 0.3400(2) 0.0428(13) Uani 1 1 d . . .
H19 H 0.8581 -0.4635 0.3458 0.051 Uiso 1 1 calc R . .
C20 C 0.8522(2) -0.2281(6) 0.3153(2) 0.0363(12) Uani 1 1 d . . .
H20 H 0.8057 -0.2238 0.3049 0.044 Uiso 1 1 calc R . .
C21 C 0.8912(2) -0.0899(6) 0.30604(18) 0.0286(11) Uani 1 1 d . . .
C22 C 1.0578(2) 0.1036(6) 0.3212(2) 0.0362(12) Uani 1 1 d . . .
H22A H 1.0694 0.1653 0.2872 0.043 Uiso 1 1 calc R . .
H22B H 1.0866 0.0063 0.3279 0.043 Uiso 1 1 calc R . .
C23 C 1.0704(2) 0.2125(6) 0.3771(2) 0.0321(11) Uani 1 1 d . . .
C24 C 1.1135(2) 0.3483(6) 0.3800(2) 0.0415(13) Uani 1 1 d . . .
H24 H 1.1325 0.3758 0.3464 0.050 Uiso 1 1 calc R . .
C25 C 1.1284(3) 0.4426(6) 0.4322(2) 0.0529(14) Uani 1 1 d . . .
H25 H 1.1581 0.5318 0.4338 0.064 Uiso 1 1 calc R . .
C26 C 1.0998(3) 0.4058(7) 0.4818(2) 0.0515(14) Uani 1 1 d . . .
H26 H 1.1103 0.4693 0.5171 0.062 Uiso 1 1 calc R . .
C27 C 1.0560(2) 0.2755(7) 0.4791(2) 0.0463(14) Uani 1 1 d . . .
H27 H 1.0360 0.2515 0.5124 0.056 Uiso 1 1 calc R . .
C28 C 1.0411(2) 0.1796(6) 0.4276(2) 0.0377(12) Uani 1 1 d . . .
H28 H 1.0111 0.0914 0.4264 0.045 Uiso 1 1 calc R . .
C29 C 0.7371(2) 0.0708(5) 0.3315(2) 0.0294(11) Uani 1 1 d . . .
C30 C 0.6777(2) -0.0005(5) 0.3404(2) 0.0354(12) Uani 1 1 d . . .
H30 H 0.6410 -0.0202 0.3099 0.042 Uiso 1 1 calc R . .
C32 C 0.7415(2) 0.0114(5) 0.4326(2) 0.0332(12) Uani 1 1 d . . .
C33 C 0.7651(2) 0.0031(6) 0.4939(2) 0.0421(13) Uani 1 1 d . . .
H33 H 0.7403 -0.0479 0.5200 0.050 Uiso 1 1 calc R . .
C34 C 0.8268(3) 0.0730(6) 0.5156(2) 0.0462(14) Uani 1 1 d . . .
H34 H 0.8437 0.0716 0.5571 0.055 Uiso 1 1 calc R . .
C35 C 0.8646(2) 0.1465(6) 0.4756(2) 0.0451(13) Uani 1 1 d . . .
H35 H 0.9062 0.1927 0.4910 0.054 Uiso 1 1 calc R . .
C36 C 0.8410(2) 0.1512(6) 0.4142(2) 0.0357(12) Uani 1 1 d . . .
H36 H 0.8663 0.2002 0.3881 0.043 Uiso 1 1 calc R . .
C37 C 0.7785(2) 0.0815(5) 0.3913(2) 0.0316(11) Uani 1 1 d . . .
C38 C 0.6268(2) -0.1166(5) 0.4252(2) 0.0404(13) Uani 1 1 d . . .
H38A H 0.5858 -0.1091 0.3955 0.048 Uiso 1 1 calc R . .
H38B H 0.6201 -0.0540 0.4608 0.048 Uiso 1 1 calc R . .
C39 C 0.6387(2) -0.2975(6) 0.44302(19) 0.0326(12) Uani 1 1 d . . .
C42 C 0.6509(2) -0.6357(6) 0.4726(2) 0.0418(13) Uani 1 1 d . . .
H42 H 0.6547 -0.7490 0.4819 0.050 Uiso 1 1 calc R . .
C43 C 0.5928(2) -0.5514(6) 0.4762(2) 0.0442(13) Uani 1 1 d . . .
H43 H 0.5573 -0.6072 0.4886 0.053 Uiso 1 1 calc R . .
C44 C 0.5872(2) -0.3849(6) 0.4617(2) 0.0374(12) Uani 1 1 d . . .
H44 H 0.5476 -0.3292 0.4644 0.045 Uiso 1 1 calc R . .
C50 C 0.5960(3) 0.4840(8) 0.2985(3) 0.0787(19) Uani 1 1 d . . .
H50A H 0.5879 0.3770 0.2781 0.094 Uiso 1 1 calc R . .
H50B H 0.6018 0.4643 0.3419 0.094 Uiso 1 1 calc R . .
C40 C 0.6974(2) -0.3826(6) 0.4407(2) 0.0421(13) Uani 1 1 d . . .
H40 H 0.7333 -0.3264 0.4292 0.051 Uiso 1 1 calc R . .
C41 C 0.7034(2) -0.5516(6) 0.4551(2) 0.0461(13) Uani 1 1 d . . .
H41 H 0.7430 -0.6078 0.4530 0.055 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
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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
C2 N1 C5 109.7(4) . . ?
C2 N1 C6 125.1(3) . . ?
C5 N1 C6 123.2(3) . . ?
C14 N15 C16 108.2(3) . . ?
C14 N15 C22 124.2(4) . . ?
C16 N15 C22 126.9(4) . . ?
C30 N31 C32 109.1(4) . . ?
C30 N31 C38 125.1(4) . . ?
C32 N31 C38 125.9(4) . . ?
O1 C2 N1 124.3(4) . . ?
O1 C2 C3 128.2(4) . . ?
N1 C2 C3 107.5(3) . . ?
C4 C3 C13 131.1(4) . . ?
C4 C3 C2 107.5(4) . . ?
C13 C3 C2 121.0(3) . . ?
C3 C4 C29 130.3(4) . . ?
C3 C4 C5 108.2(4) . . ?
C29 C4 C5 121.4(4) . . ?
O2 C5 N1 123.8(4) . . ?
O2 C5 C4 129.5(4) . . ?
N1 C5 C4 106.8(3) . . ?
N1 C6 C7 113.2(4) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C12 C7 C8 115.7(4) . . ?
C12 C7 C6 122.0(4) . . ?
C8 C7 C6 122.3(4) . . ?
F8 C8 C9 118.3(4) . . ?
F8 C8 C7 118.5(4) . . ?
C9 C8 C7 123.2(4) . . ?
F9 C9 C8 120.3(5) . . ?
F9 C9 C10 119.8(5) . . ?
C8 C9 C10 119.9(5) . . ?
F10 C10 C11 121.1(5) . . ?
F10 C10 C9 120.5(5) . . ?
C11 C10 C9 118.4(5) . . ?
F11 C11 C10 119.2(5) . . ?
F11 C11 C12 120.3(5) . . ?
C10 C11 C12 120.5(5) . . ?
F12 C12 C7 120.2(5) . . ?
F12 C12 C11 117.6(4) . . ?
C7 C12 C11 122.2(5) . . ?
C14 C13 C3 128.2(4) . . ?
C14 C13 C21 105.1(4) . . ?
C3 C13 C21 126.6(4) . . ?
N15 C14 C13 112.1(4) . . ?
N15 C14 H14 123.9 . . ?
C13 C14 H14 123.9 . . ?
C17 C16 N15 130.6(4) . . ?
C17 C16 C21 122.2(4) . . ?
N15 C16 C21 107.1(4) . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 121.7(5) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C16 118.8(4) . . ?
C20 C21 C13 133.7(4) . . ?
C16 C21 C13 107.4(4) . . ?
N15 C22 C23 112.8(3) . . ?
N15 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N15 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 117.8(4) . . ?
C24 C23 C22 120.2(4) . . ?
C28 C23 C22 121.9(4) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.9(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C4 125.4(4) . . ?
C30 C29 C37 105.6(4) . . ?
C4 C29 C37 129.0(4) . . ?
N31 C30 C29 110.6(4) . . ?
N31 C30 H30 124.7 . . ?
C29 C30 H30 124.7 . . ?
C33 C32 N31 129.2(4) . . ?
C33 C32 C37 123.0(4) . . ?
N31 C32 C37 107.7(4) . . ?
C32 C33 C34 117.7(4) . . ?
C32 C33 H33 121.2 . . ?
C34 C33 H33 121.2 . . ?
C33 C34 C35 120.7(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C32 118.4(4) . . ?
C36 C37 C29 134.5(4) . . ?
C32 C37 C29 107.0(4) . . ?
N31 C38 C39 115.0(3) . . ?
N31 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
N31 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 C44 117.7(4) . . ?
C40 C39 C38 124.2(4) . . ?
C44 C39 C38 118.1(4) . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 121.9(4) . . ?
C43 C44 H44 119.1 . . ?
C39 C44 H44 119.1 . . ?
Cl2 C50 Cl1 112.1(4) . . ?
Cl2 C50 H50A 109.2 . . ?
Cl1 C50 H50A 109.2 . . ?
Cl2 C50 H50B 109.2 . . ?
Cl1 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
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
Cl1 C50 1.766(5) . ?
Cl2 C50 1.720(6) . ?
F8 C8 1.352(5) . ?
F9 C9 1.343(5) . ?
F10 C10 1.334(5) . ?
F11 C11 1.344(5) . ?
F12 C12 1.345(5) . ?
O1 C2 1.223(4) . ?
O2 C5 1.216(5) . ?
N1 C2 1.380(5) . ?
N1 C5 1.393(5) . ?
N1 C6 1.448(5) . ?
N15 C14 1.358(5) . ?
N15 C16 1.403(5) . ?
N15 C22 1.451(5) . ?
N31 C30 1.360(5) . ?
N31 C32 1.379(5) . ?
N31 C38 1.452(5) . ?
C2 C3 1.492(6) . ?
C3 C4 1.352(5) . ?
C3 C13 1.435(6) . ?
C4 C29 1.434(6) . ?
C4 C5 1.489(6) . ?
C6 C7 1.505(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.367(6) . ?
C7 C8 1.372(6) . ?
C8 C9 1.362(6) . ?
C9 C10 1.367(6) . ?
C10 C11 1.365(7) . ?
C11 C12 1.372(7) . ?
C13 C14 1.372(5) . ?
C13 C21 1.454(6) . ?
C14 H14 0.9300 . ?
C16 C17 1.392(6) . ?
C16 C21 1.417(5) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(6) . ?
C20 H20 0.9300 . ?
C22 C23 1.509(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.388(6) . ?
C23 C28 1.391(6) . ?
C24 C25 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.378(5) . ?
C29 C37 1.449(6) . ?
C30 H30 0.9300 . ?
C32 C33 1.372(6) . ?
C32 C37 1.405(5) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.406(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(6) . ?
C36 H36 0.9300 . ?
C38 C39 1.509(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.380(6) . ?
C39 C44 1.383(5) . ?
C42 C43 1.372(6) . ?
C42 C41 1.375(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.372(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C40 C41 1.390(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
loop_
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1 ChemSpider 30653589
