#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/43/4024372.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_4024372
loop_
_publ_author_name
'Paromita Debroy'
'Sergey V. Lindeman'
'Rajendra Rathore'
_publ_section_title
;
A Versatile Synthesis of Electroactive Stilbenoprismands for Effective
Binding of Metal Cations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2080
_journal_page_last               2087
_journal_paper_doi               10.1021/jo802579f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C44 H30'
_chemical_formula_weight         558.68
_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   difmap
_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            8
_cell_length_a                   13.4025(3)
_cell_length_b                   14.1016(3)
_cell_length_c                   32.0118(6)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61
_cell_measurement_theta_min      3
_cell_volume                     6050.1(2)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50036
_diffrn_reflns_theta_full        66.38
_diffrn_reflns_theta_max         62.68
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS. Program for empirical absorption correction of
 area-detector data. University of Goetingen. Germany. 
 Sheldrick, G. M. 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+1.4594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                4165
_reflns_number_total             4569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802579f_si_004.cif
_cod_data_source_block           raj4k
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               4024372
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
C1 C -0.27850(8) 0.81181(8) 0.08085(3) 0.0193(3) Uani 1 1 d . . .
C2 C -0.19323(8) 0.84919(8) 0.06539(3) 0.0196(3) Uani 1 1 d . . .
C11 C -0.08243(8) 0.52429(8) 0.20487(3) 0.0199(3) Uani 1 1 d . . .
C12 C -0.06374(9) 0.61847(8) 0.21541(4) 0.0229(3) Uani 1 1 d . . .
C13 C 0.02351(9) 0.66244(9) 0.20293(4) 0.0226(3) Uani 1 1 d . . .
C14 C 0.09470(8) 0.61408(8) 0.17912(3) 0.0202(3) Uani 1 1 d . . .
C15 C 0.07637(9) 0.51998(8) 0.16900(4) 0.0235(3) Uani 1 1 d . . .
C16 C -0.01083(9) 0.47572(8) 0.18193(4) 0.0237(3) Uani 1 1 d . . .
C21 C -0.17708(8) 0.47706(8) 0.21827(3) 0.0195(3) Uani 1 1 d . . .
C22 C -0.27079(8) 0.51230(8) 0.20553(3) 0.0196(3) Uani 1 1 d . . .
C23 C -0.35717(9) 0.46859(8) 0.22057(4) 0.0224(3) Uani 1 1 d . . .
C24 C -0.35174(9) 0.38974(8) 0.24633(4) 0.0246(3) Uani 1 1 d . . .
C25 C -0.25996(9) 0.35430(9) 0.25841(4) 0.0247(3) Uani 1 1 d . . .
C26 C -0.17341(9) 0.39852(8) 0.24460(4) 0.0227(3) Uani 1 1 d . . .
C31 C 0.18869(8) 0.66188(8) 0.16574(3) 0.0195(3) Uani 1 1 d . . .
C32 C 0.18717(8) 0.74242(8) 0.13971(3) 0.0197(3) Uani 1 1 d . . .
C33 C 0.27742(8) 0.78555(9) 0.12925(4) 0.0231(3) Uani 1 1 d . . .
C34 C 0.36776(9) 0.75024(9) 0.14374(4) 0.0247(3) Uani 1 1 d . . .
C35 C 0.36941(9) 0.66984(9) 0.16849(4) 0.0254(3) Uani 1 1 d . . .
C36 C 0.28049(9) 0.62585(9) 0.17941(4) 0.0235(3) Uani 1 1 d . . .
C41 C -0.27656(8) 0.59047(8) 0.17414(3) 0.0193(3) Uani 1 1 d . . .
C42 C -0.23334(9) 0.57702(8) 0.13504(4) 0.0238(3) Uani 1 1 d . . .
C43 C -0.23360(9) 0.64842(8) 0.10539(4) 0.0230(3) Uani 1 1 d . . .
C44 C -0.27658(8) 0.73606(8) 0.11378(3) 0.0195(3) Uani 1 1 d . . .
C45 C -0.32172(9) 0.74887(9) 0.15253(4) 0.0248(3) Uani 1 1 d . . .
C46 C -0.32190(9) 0.67716(8) 0.18230(4) 0.0239(3) Uani 1 1 d . . .
C51 C 0.09115(8) 0.77592(8) 0.12058(3) 0.0192(3) Uani 1 1 d . . .
C52 C 0.05910(9) 0.73528(9) 0.08332(4) 0.0244(3) Uani 1 1 d . . .
C53 C -0.03078(9) 0.76071(9) 0.06528(4) 0.0251(3) Uani 1 1 d . . .
C54 C -0.09365(8) 0.82573(8) 0.08442(3) 0.0200(3) Uani 1 1 d . . .
C55 C -0.06103(9) 0.86849(9) 0.12096(4) 0.0272(3) Uani 1 1 d . . .
C56 C 0.03087(9) 0.84480(9) 0.13851(4) 0.0272(3) Uani 1 1 d . . .
C61 C -0.38045(8) 0.83841(8) 0.06607(3) 0.0198(3) Uani 1 1 d . . .
C62 C -0.45163(9) 0.76768(9) 0.05923(3) 0.0236(3) Uani 1 1 d . . .
C63 C -0.54742(9) 0.79058(10) 0.04609(4) 0.0289(3) Uani 1 1 d . . .
C64 C -0.57456(9) 0.88438(10) 0.04046(4) 0.0300(3) Uani 1 1 d . . .
C65 C -0.50548(9) 0.95531(10) 0.04797(4) 0.0289(3) Uani 1 1 d . . .
C66 C -0.40914(9) 0.93260(8) 0.06010(3) 0.0229(3) Uani 1 1 d . . .
C71 C -0.18796(8) 0.91061(8) 0.02735(4) 0.0205(3) Uani 1 1 d . . .
C72 C -0.23173(9) 0.88217(9) -0.01030(4) 0.0236(3) Uani 1 1 d . . .
C73 C -0.21798(9) 0.93440(9) -0.04652(4) 0.0273(3) Uani 1 1 d . . .
C74 C -0.16241(9) 1.01720(9) -0.04576(4) 0.0294(3) Uani 1 1 d . . .
C75 C -0.12074(9) 1.04770(9) -0.00844(4) 0.0298(3) Uani 1 1 d . . .
C76 C -0.13220(9) 0.99426(9) 0.02768(4) 0.0263(3) Uani 1 1 d . . .
H12 H -0.1136(10) 0.6549(9) 0.2318(4) 0.029(3) Uiso 1 1 d . . .
H13 H 0.0363(9) 0.7290(9) 0.2105(4) 0.023(3) Uiso 1 1 d . . .
H15 H 0.1264(10) 0.4843(9) 0.1519(4) 0.030(3) Uiso 1 1 d . . .
H16 H -0.0223(9) 0.4097(10) 0.1740(4) 0.028(3) Uiso 1 1 d . . .
H23 H -0.4222(10) 0.4948(9) 0.2120(4) 0.027(3) Uiso 1 1 d . . .
H24 H -0.4131(10) 0.3589(9) 0.2564(4) 0.026(3) Uiso 1 1 d . . .
H25 H -0.2559(9) 0.2983(10) 0.2764(4) 0.024(3) Uiso 1 1 d . . .
H26 H -0.1086(10) 0.3754(9) 0.2536(4) 0.028(3) Uiso 1 1 d . . .
H33 H 0.2776(9) 0.8425(10) 0.1110(4) 0.029(3) Uiso 1 1 d . . .
H34 H 0.4303(10) 0.7810(9) 0.1358(4) 0.028(3) Uiso 1 1 d . . .
H35 H 0.4350(10) 0.6434(9) 0.1782(4) 0.026(3) Uiso 1 1 d . . .
H36 H 0.2811(9) 0.5692(10) 0.1970(4) 0.028(3) Uiso 1 1 d . . .
H42 H -0.2018(10) 0.5160(10) 0.1289(4) 0.030(3) Uiso 1 1 d . . .
H43 H -0.2026(9) 0.6375(9) 0.0781(4) 0.029(3) Uiso 1 1 d . . .
H45 H -0.3536(10) 0.8108(10) 0.1588(4) 0.032(3) Uiso 1 1 d . . .
H46 H -0.3524(10) 0.6878(9) 0.2101(4) 0.027(3) Uiso 1 1 d . . .
H52 H 0.1003(10) 0.6850(9) 0.0699(4) 0.029(3) Uiso 1 1 d . . .
H53 H -0.0510(10) 0.7301(10) 0.0391(5) 0.037(4) Uiso 1 1 d . . .
H55 H -0.1032(10) 0.9171(10) 0.1346(4) 0.036(4) Uiso 1 1 d . . .
H56 H 0.0542(10) 0.8782(10) 0.1641(4) 0.034(4) Uiso 1 1 d . . .
H62 H -0.4334(9) 0.7001(9) 0.0640(4) 0.024(3) Uiso 1 1 d . . .
H63 H -0.5972(11) 0.7385(10) 0.0411(4) 0.035(4) Uiso 1 1 d . . .
H64 H -0.6443(11) 0.9004(10) 0.0307(4) 0.039(4) Uiso 1 1 d . . .
H65 H -0.5234(10) 1.0217(10) 0.0444(4) 0.034(4) Uiso 1 1 d . . .
H66 H -0.3606(10) 0.9831(9) 0.0647(4) 0.024(3) Uiso 1 1 d . . .
H72 H -0.2699(10) 0.8228(10) -0.0107(4) 0.026(3) Uiso 1 1 d . . .
H73 H -0.2460(10) 0.9119(9) -0.0733(4) 0.031(3) Uiso 1 1 d . . .
H74 H -0.1507(10) 1.0529(9) -0.0716(4) 0.031(3) Uiso 1 1 d . . .
H75 H -0.0818(10) 1.1075(10) -0.0075(4) 0.038(4) Uiso 1 1 d . . .
H76 H -0.0989(10) 1.0136(9) 0.0538(4) 0.033(4) 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 0.0181 0.0091 '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 C1 C61 124.00(10) . . ?
C2 C1 C44 121.33(10) . . ?
C61 C1 C44 114.64(9) . . ?
C1 C2 C71 124.30(10) . . ?
C1 C2 C54 121.06(10) . . ?
C71 C2 C54 114.53(9) . . ?
C16 C11 C12 118.29(11) . . ?
C16 C11 C21 121.20(10) . . ?
C12 C11 C21 120.51(10) . . ?
C13 C12 C11 120.65(11) . . ?
C13 C12 H12 119.3(7) . . ?
C11 C12 H12 120.0(7) . . ?
C12 C13 C14 121.04(11) . . ?
C12 C13 H13 120.3(7) . . ?
C14 C13 H13 118.7(7) . . ?
C15 C14 C13 118.20(11) . . ?
C15 C14 C31 120.97(10) . . ?
C13 C14 C31 120.81(10) . . ?
C14 C15 C16 120.62(11) . . ?
C14 C15 H15 119.3(7) . . ?
C16 C15 H15 120.1(7) . . ?
C15 C16 C11 121.17(11) . . ?
C15 C16 H16 118.9(8) . . ?
C11 C16 H16 119.9(8) . . ?
C26 C21 C22 119.11(10) . . ?
C26 C21 C11 119.85(10) . . ?
C22 C21 C11 121.02(10) . . ?
C23 C22 C21 118.85(10) . . ?
C23 C22 C41 120.97(10) . . ?
C21 C22 C41 120.04(10) . . ?
C24 C23 C22 121.03(11) . . ?
C24 C23 H23 120.8(7) . . ?
C22 C23 H23 118.1(7) . . ?
C25 C24 C23 120.19(11) . . ?
C25 C24 H24 119.4(7) . . ?
C23 C24 H24 120.4(7) . . ?
C24 C25 C26 119.45(11) . . ?
C24 C25 H25 120.3(7) . . ?
C26 C25 H25 120.2(7) . . ?
C25 C26 C21 121.34(11) . . ?
C25 C26 H26 120.1(8) . . ?
C21 C26 H26 118.5(8) . . ?
C36 C31 C32 119.32(10) . . ?
C36 C31 C14 119.22(10) . . ?
C32 C31 C14 121.46(10) . . ?
C33 C32 C31 118.76(10) . . ?
C33 C32 C51 120.55(10) . . ?
C31 C32 C51 120.48(10) . . ?
C34 C33 C32 121.31(11) . . ?
C34 C33 H33 119.0(7) . . ?
C32 C33 H33 119.7(7) . . ?
C35 C34 C33 119.93(11) . . ?
C35 C34 H34 119.9(8) . . ?
C33 C34 H34 120.2(7) . . ?
C34 C35 C36 119.78(11) . . ?
C34 C35 H35 119.6(7) . . ?
C36 C35 H35 120.6(7) . . ?
C35 C36 C31 120.88(11) . . ?
C35 C36 H36 120.2(8) . . ?
C31 C36 H36 119.0(8) . . ?
C46 C41 C42 118.08(10) . . ?
C46 C41 C22 123.05(10) . . ?
C42 C41 C22 118.85(10) . . ?
C43 C42 C41 121.10(11) . . ?
C43 C42 H42 120.2(8) . . ?
C41 C42 H42 118.7(8) . . ?
C42 C43 C44 121.03(11) . . ?
C42 C43 H43 119.8(8) . . ?
C44 C43 H43 119.2(8) . . ?
C43 C44 C45 117.89(11) . . ?
C43 C44 C1 120.29(10) . . ?
C45 C44 C1 121.74(10) . . ?
C46 C45 C44 121.17(11) . . ?
C46 C45 H45 120.1(8) . . ?
C44 C45 H45 118.7(8) . . ?
C41 C46 C45 120.69(11) . . ?
C41 C46 H46 118.9(7) . . ?
C45 C46 H46 120.4(7) . . ?
C56 C51 C52 117.59(11) . . ?
C56 C51 C32 123.40(10) . . ?
C52 C51 C32 119.00(10) . . ?
C53 C52 C51 121.33(11) . . ?
C53 C52 H52 119.2(8) . . ?
C51 C52 H52 119.4(8) . . ?
C52 C53 C54 121.06(11) . . ?
C52 C53 H53 118.9(8) . . ?
C54 C53 H53 120.0(8) . . ?
C55 C54 C53 117.91(11) . . ?
C55 C54 C2 121.72(10) . . ?
C53 C54 C2 120.36(10) . . ?
C54 C55 C56 120.94(11) . . ?
C54 C55 H55 119.6(8) . . ?
C56 C55 H55 119.5(8) . . ?
C51 C56 C55 121.02(11) . . ?
C51 C56 H56 119.2(8) . . ?
C55 C56 H56 119.8(8) . . ?
C66 C61 C62 118.00(11) . . ?
C66 C61 C1 122.30(10) . . ?
C62 C61 C1 119.66(10) . . ?
C63 C62 C61 120.84(12) . . ?
C63 C62 H62 119.7(7) . . ?
C61 C62 H62 119.5(7) . . ?
C64 C63 C62 120.31(12) . . ?
C64 C63 H63 120.2(8) . . ?
C62 C63 H63 119.5(8) . . ?
C63 C64 C65 119.50(12) . . ?
C63 C64 H64 119.8(8) . . ?
C65 C64 H64 120.7(8) . . ?
C64 C65 C66 120.32(12) . . ?
C64 C65 H65 120.7(8) . . ?
C66 C65 H65 119.0(8) . . ?
C65 C66 C61 121.00(12) . . ?
C65 C66 H66 119.6(7) . . ?
C61 C66 H66 119.4(7) . . ?
C76 C71 C72 118.24(11) . . ?
C76 C71 C2 120.53(10) . . ?
C72 C71 C2 121.03(10) . . ?
C73 C72 C71 120.83(12) . . ?
C73 C72 H72 120.8(7) . . ?
C71 C72 H72 118.3(7) . . ?
C72 C73 C74 120.31(12) . . ?
C72 C73 H73 120.3(8) . . ?
C74 C73 H73 119.4(8) . . ?
C73 C74 C75 119.54(12) . . ?
C73 C74 H74 120.2(8) . . ?
C75 C74 H74 120.2(8) . . ?
C74 C75 C76 120.29(12) . . ?
C74 C75 H75 120.0(8) . . ?
C76 C75 H75 119.7(8) . . ?
C75 C76 C71 120.75(12) . . ?
C75 C76 H76 120.3(8) . . ?
C71 C76 H76 118.9(8) . . ?
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 C2 1.3524(16) . ?
C1 C61 1.4938(15) . ?
C1 C44 1.5008(15) . ?
C2 C71 1.4961(16) . ?
C2 C54 1.5038(15) . ?
C11 C16 1.3891(17) . ?
C11 C12 1.3929(16) . ?
C11 C21 1.4956(16) . ?
C12 C13 1.3826(17) . ?
C12 H12 0.994(14) . ?
C13 C14 1.3988(16) . ?
C13 H13 0.985(13) . ?
C14 C15 1.3878(16) . ?
C14 C31 1.4914(16) . ?
C15 C16 1.3880(17) . ?
C15 H15 1.002(14) . ?
C16 H16 0.977(14) . ?
C21 C26 1.3926(16) . ?
C21 C22 1.4109(16) . ?
C22 C23 1.3972(16) . ?
C22 C41 1.4935(15) . ?
C23 C24 1.3862(17) . ?
C23 H23 0.986(13) . ?
C24 C25 1.3829(18) . ?
C24 H24 0.985(13) . ?
C25 C26 1.3891(17) . ?
C25 H25 0.980(13) . ?
C26 H26 0.971(14) . ?
C31 C36 1.4011(16) . ?
C31 C32 1.4088(16) . ?
C32 C33 1.3947(16) . ?
C32 C51 1.5015(16) . ?
C33 C34 1.3888(17) . ?
C33 H33 0.994(14) . ?
C34 C35 1.3834(17) . ?
C34 H34 0.977(14) . ?
C35 C36 1.3883(17) . ?
C35 H35 1.004(13) . ?
C36 H36 0.978(14) . ?
C41 C46 1.3898(16) . ?
C41 C42 1.3922(16) . ?
C42 C43 1.3839(17) . ?
C42 H42 0.979(14) . ?
C43 C44 1.3896(16) . ?
C43 H43 0.980(14) . ?
C44 C45 1.3920(17) . ?
C45 C46 1.3896(17) . ?
C45 H45 0.992(14) . ?
C46 H46 0.989(13) . ?
C51 C56 1.3877(16) . ?
C51 C52 1.3911(16) . ?
C52 C53 1.3831(17) . ?
C52 H52 0.995(14) . ?
C53 C54 1.3878(17) . ?
C53 H53 0.981(15) . ?
C54 C55 1.3869(17) . ?
C55 C56 1.3943(17) . ?
C55 H55 0.990(14) . ?
C56 H56 0.996(14) . ?
C61 C66 1.3959(16) . ?
C61 C62 1.3974(16) . ?
C62 C63 1.3890(18) . ?
C62 H62 0.996(13) . ?
C63 C64 1.3837(19) . ?
C63 H63 1.006(14) . ?
C64 C65 1.3839(19) . ?
C64 H64 1.012(15) . ?
C65 C66 1.3858(17) . ?
C65 H65 0.972(14) . ?
C66 H66 0.976(13) . ?
C71 C76 1.3965(17) . ?
C71 C72 1.3990(17) . ?
C72 C73 1.3861(17) . ?
C72 H72 0.981(14) . ?
C73 C74 1.3851(18) . ?
C73 H73 0.988(14) . ?
C74 C75 1.3872(19) . ?
C74 H74 0.981(14) . ?
C75 C76 1.3886(17) . ?
C75 H75 0.993(15) . ?
C76 H76 0.986(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658905
