#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/11/7201122.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_7201122
loop_
_publ_author_name
'Zeitouny, Joceline'
'Aurisicchio, Claudia'
'Bonifazi, Davide'
'De Zorzi, Rita'
'Geremia, Silvano'
'Bonini, Massimo'
'Palma, Carlos-Andres'
'Samorì, Paolo'
'Listorti, Andrea'
'Belbakra, Abdelhalim'
'Armaroli, Nicola'
_publ_section_title
;
 Photoinduced structural modifications in multicomponent architectures
 containing azobenzene moieties as photoswitchable cores
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4715
_journal_paper_doi               10.1039/b905287a
_journal_volume                  19
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H68 N4'
_chemical_formula_sum            'C52 H68 N4'
_chemical_formula_weight         749.1
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2008-10-17T11:03:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.813(4)
_cell_angle_beta                 91.644(5)
_cell_angle_gamma                116.369(6)
_cell_formula_units_Z            2
_cell_length_a                   11.2511(7)
_cell_length_b                   12.4067(10)
_cell_length_c                   17.7933(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.5418
_cell_volume                     2200.3(3)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        54.19
_diffrn_reflns_theta_max         54.19
_diffrn_reflns_theta_min         5
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.0549
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3556
_reflns_number_total             4871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905287a.txt
_cod_data_source_block           fc92_finale
_cod_database_code               7201122
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
N1 N 0.38134(15) 2.31518(14) 0.73374(8) 0.0469(4) Uani 1 1 d . . .
N2 N 0.19254(17) 1.25586(14) 0.49694(8) 0.0469(4) Uani 1 1 d . . .
N3 N 0.29403(16) 1.23839(14) 0.48850(8) 0.0467(4) Uani 1 1 d . . .
N4 N 0.17313(16) 0.19504(14) 0.27728(8) 0.0460(4) Uani 1 1 d . . .
C1 C 0.3603(2) 2.19829(19) 0.70686(10) 0.0449(5) Uani 1 1 d . . .
C2 C 0.2451(2) 2.11428(19) 0.66040(10) 0.0473(5) Uani 1 1 d . . .
H2 H 0.1783 2.1378 0.6476 0.057 Uiso 1 1 calc R . .
C3 C 0.2269(2) 1.99887(18) 0.63309(10) 0.0461(5) Uani 1 1 d . . .
H3 H 0.1483 1.9451 0.6014 0.055 Uiso 1 1 calc R . .
C4 C 0.3212(2) 1.95869(18) 0.65072(10) 0.0451(5) Uani 1 1 d . . .
C5 C 0.4360(2) 2.04241(19) 0.69640(10) 0.0487(5) Uani 1 1 d . . .
H5 H 0.5027 2.0187 0.709 0.058 Uiso 1 1 calc R . .
C6 C 0.4553(2) 2.15727(18) 0.72352(10) 0.0483(5) Uani 1 1 d . . .
H6 H 0.5348 2.211 0.7544 0.058 Uiso 1 1 calc R . .
C7 C 0.30062(19) 1.8381(2) 0.62346(10) 0.0461(5) Uani 1 1 d . . .
C8 C 0.28396(18) 1.7364(2) 0.60099(10) 0.0456(5) Uani 1 1 d . . .
C9 C 0.2641(2) 1.61555(19) 0.57526(10) 0.0456(5) Uani 1 1 d . . .
C10 C 0.1357(2) 1.52121(19) 0.55470(10) 0.0475(5) Uani 1 1 d . . .
H10 H 0.0612 1.5377 0.5588 0.057 Uiso 1 1 calc R . .
C11 C 0.1157(2) 1.40505(18) 0.52862(10) 0.0469(5) Uani 1 1 d . . .
H11 H 0.0278 1.3426 0.514 0.056 Uiso 1 1 calc R . .
C12 C 0.2231(2) 1.37836(19) 0.52348(10) 0.0426(5) Uani 1 1 d . . .
C13 C 0.3516(2) 1.47107(19) 0.54565(10) 0.0465(5) Uani 1 1 d . . .
H13 H 0.4255 1.4534 0.5434 0.056 Uiso 1 1 calc R . .
C14 C 0.3721(2) 1.58770(18) 0.57067(9) 0.0455(5) Uani 1 1 d . . .
H14 H 0.4601 1.6501 0.585 0.055 Uiso 1 1 calc R . .
C21 C 0.4917(2) 2.39157(17) 0.79181(10) 0.0502(5) Uani 1 1 d . . .
H21A H 0.5055 2.4766 0.7952 0.06 Uiso 1 1 calc R . .
H21B H 0.574 2.3896 0.7752 0.06 Uiso 1 1 calc R . .
C22 C 0.4709(2) 2.35369(18) 0.87098(10) 0.0532(6) Uani 1 1 d . . .
H22A H 0.411 2.3834 0.8956 0.064 Uiso 1 1 calc R . .
H22B H 0.4263 2.2638 0.8658 0.064 Uiso 1 1 calc R . .
C23 C 0.5997(2) 2.40225(19) 0.92168(11) 0.0595(6) Uani 1 1 d . . .
H23A H 0.5789 2.3711 0.9708 0.071 Uiso 1 1 calc R . .
H23B H 0.6576 2.3696 0.8977 0.071 Uiso 1 1 calc R . .
C24 C 0.6764(2) 2.53920(18) 0.93722(10) 0.0558(6) Uani 1 1 d . . .
H24A H 0.6184 2.5724 0.9604 0.067 Uiso 1 1 calc R . .
H24B H 0.6997 2.5707 0.8883 0.067 Uiso 1 1 calc R . .
C25 C 0.8033(2) 2.58453(19) 0.98960(11) 0.0590(6) Uani 1 1 d . . .
H25A H 0.7806 2.5498 1.0375 0.071 Uiso 1 1 calc R . .
H25B H 0.8633 2.5547 0.9653 0.071 Uiso 1 1 calc R . .
C26 C 0.8764(2) 2.72154(19) 1.00803(11) 0.0644(6) Uani 1 1 d . . .
H26A H 0.8959 2.7568 0.9607 0.097 Uiso 1 1 calc R . .
H26B H 0.96 2.7453 1.039 0.097 Uiso 1 1 calc R . .
H26C H 0.8208 2.7513 1.0363 0.097 Uiso 1 1 calc R . .
C31 C 0.2779(2) 2.35359(18) 0.72199(10) 0.0503(5) Uani 1 1 d . . .
H31A H 0.2372 2.3227 0.669 0.06 Uiso 1 1 calc R . .
H31B H 0.3205 2.4435 0.7279 0.06 Uiso 1 1 calc R . .
C32 C 0.16753(19) 2.31200(18) 0.77491(10) 0.0498(5) Uani 1 1 d . . .
H32A H 0.2068 2.3431 0.8282 0.06 Uiso 1 1 calc R . .
H32B H 0.1231 2.222 0.769 0.06 Uiso 1 1 calc R . .
C33 C 0.06471(19) 2.35643(18) 0.75871(10) 0.0526(6) Uani 1 1 d . . .
H33A H 0.0255 2.324 0.7055 0.063 Uiso 1 1 calc R . .
H33B H 0.1108 2.4462 0.763 0.063 Uiso 1 1 calc R . .
C34 C -0.0480(2) 2.32091(18) 0.81061(11) 0.0542(6) Uani 1 1 d . . .
H34A H -0.0094 2.3568 0.8636 0.065 Uiso 1 1 calc R . .
H34B H -0.107 2.3567 0.7965 0.065 Uiso 1 1 calc R . .
C35 C -0.1317(2) 2.18458(18) 0.80766(11) 0.0557(6) Uani 1 1 d . . .
H35A H -0.1672 2.1479 0.7544 0.067 Uiso 1 1 calc R . .
H35B H -0.0737 2.1491 0.8241 0.067 Uiso 1 1 calc R . .
C36 C -0.2474(2) 2.15073(19) 0.85702(11) 0.0608(6) Uani 1 1 d . . .
H36A H -0.2131 2.1845 0.9102 0.091 Uiso 1 1 calc R . .
H36B H -0.297 2.062 0.8523 0.091 Uiso 1 1 calc R . .
H36C H -0.3066 2.1839 0.8404 0.091 Uiso 1 1 calc R . .
C41 C 0.1832(2) 0.30891(19) 0.29965(10) 0.0437(5) Uani 1 1 d . . .
C42 C 0.0718(2) 0.33264(18) 0.29247(10) 0.0487(5) Uani 1 1 d . . .
H42 H -0.0117 0.2688 0.2709 0.058 Uiso 1 1 calc R . .
C43 C 0.0819(2) 0.44587(19) 0.31601(10) 0.0491(5) Uani 1 1 d . . .
H43 H 0.0051 0.4585 0.3098 0.059 Uiso 1 1 calc R . .
C44 C 0.2020(2) 0.54384(19) 0.34896(10) 0.0456(5) Uani 1 1 d . . .
C45 C 0.3125(2) 0.52120(18) 0.35603(9) 0.0446(5) Uani 1 1 d . . .
H45 H 0.3954 0.5852 0.3782 0.053 Uiso 1 1 calc R . .
C46 C 0.3043(2) 0.40834(19) 0.33159(10) 0.0457(5) Uani 1 1 d . . .
H46 H 0.3822 0.397 0.3363 0.055 Uiso 1 1 calc R . .
C47 C 0.21109(19) 0.6614(2) 0.37352(10) 0.0459(5) Uani 1 1 d . . .
C48 C 0.21740(18) 0.7597(2) 0.39369(10) 0.0451(5) Uani 1 1 d . . .
C49 C 0.2322(2) 0.88006(18) 0.41694(10) 0.0452(5) Uani 1 1 d . . .
C50 C 0.1223(2) 0.90536(18) 0.41633(10) 0.0477(5) Uani 1 1 d . . .
H50 H 0.0357 0.8417 0.4002 0.057 Uiso 1 1 calc R . .
C51 C 0.1392(2) 1.02168(19) 0.43890(10) 0.0476(5) Uani 1 1 d . . .
H51 H 0.0642 1.0378 0.4378 0.057 Uiso 1 1 calc R . .
C52 C 0.2659(2) 1.11633(19) 0.46337(10) 0.0427(5) Uani 1 1 d . . .
C53 C 0.3744(2) 1.09158(18) 0.46376(10) 0.0471(5) Uani 1 1 d . . .
H53 H 0.4609 1.1554 0.4801 0.057 Uiso 1 1 calc R . .
C54 C 0.3586(2) 0.97579(19) 0.44083(10) 0.0469(5) Uani 1 1 d . . .
H54 H 0.4343 0.9606 0.4412 0.056 Uiso 1 1 calc R . .
C61 C 0.0460(2) 0.09438(18) 0.24594(10) 0.0475(5) Uani 1 1 d . . .
H61A H -0.0247 0.0984 0.2764 0.057 Uiso 1 1 calc R . .
H61B H 0.049 0.0172 0.2517 0.057 Uiso 1 1 calc R . .
C62 C 0.0071(2) 0.09104(18) 0.16253(10) 0.0507(5) Uani 1 1 d . . .
H62A H 0.0234 0.1738 0.1541 0.061 Uiso 1 1 calc R . .
H62B H 0.0651 0.0677 0.1308 0.061 Uiso 1 1 calc R . .
C63 C -0.13725(19) 0.00328(18) 0.13672(10) 0.0504(5) Uani 1 1 d . . .
H63A H -0.1952 0.0218 0.1713 0.06 Uiso 1 1 calc R . .
H63B H -0.1516 -0.0805 0.1405 0.06 Uiso 1 1 calc R . .
C64 C -0.1782(2) 0.00918(19) 0.05527(10) 0.0532(6) Uani 1 1 d . . .
H64A H -0.1638 0.0932 0.0522 0.064 Uiso 1 1 calc R . .
H64B H -0.1183 -0.0075 0.0213 0.064 Uiso 1 1 calc R . .
C65 C -0.3218(2) -0.07797(19) 0.02525(10) 0.0532(6) Uani 1 1 d . . .
H65A H -0.3349 -0.0705 -0.0288 0.064 Uiso 1 1 calc R . .
H65B H -0.3364 -0.1623 0.0275 0.064 Uiso 1 1 calc R . .
C66 C -0.4259(2) -0.05640(19) 0.06844(11) 0.0593(6) Uani 1 1 d . . .
H66A H -0.4166 -0.0672 0.1216 0.089 Uiso 1 1 calc R . .
H66B H -0.5152 -0.1147 0.0453 0.089 Uiso 1 1 calc R . .
H66C H -0.4131 0.0266 0.0662 0.089 Uiso 1 1 calc R . .
C71 C 0.29237(19) 0.17639(17) 0.27330(10) 0.0468(5) Uani 1 1 d . . .
H71A H 0.2649 0.088 0.2684 0.056 Uiso 1 1 calc R . .
H71B H 0.349 0.2149 0.3218 0.056 Uiso 1 1 calc R . .
C72 C 0.37571(19) 0.22629(18) 0.20855(10) 0.0484(5) Uani 1 1 d . . .
H72A H 0.3897 0.3106 0.2072 0.058 Uiso 1 1 calc R . .
H72B H 0.3266 0.1767 0.1598 0.058 Uiso 1 1 calc R . .
C73 C 0.51051(19) 0.22558(18) 0.21666(10) 0.0513(6) Uani 1 1 d . . .
H73A H 0.5557 0.2706 0.2672 0.062 Uiso 1 1 calc R . .
H73B H 0.4949 0.1404 0.2158 0.062 Uiso 1 1 calc R . .
C74 C 0.60390(19) 0.27955(18) 0.15713(10) 0.0508(5) Uani 1 1 d . . .
H74A H 0.6181 0.3641 0.1564 0.061 Uiso 1 1 calc R . .
H74B H 0.5615 0.2325 0.1066 0.061 Uiso 1 1 calc R . .
C75 C 0.73843(19) 0.28029(18) 0.17052(11) 0.0539(6) Uani 1 1 d . . .
H75A H 0.7812 0.3282 0.2208 0.065 Uiso 1 1 calc R . .
H75B H 0.724 0.1959 0.172 0.065 Uiso 1 1 calc R . .
C76 C 0.8326(2) 0.33278(19) 0.11046(11) 0.0641(6) Uani 1 1 d . . .
H76A H 0.7924 0.2843 0.0607 0.096 Uiso 1 1 calc R . .
H76B H 0.917 0.3309 0.1228 0.096 Uiso 1 1 calc R . .
H76C H 0.849 0.417 0.1092 0.096 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
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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 N1 C31 121.09(16) . . ?
C1 N1 C21 119.74(15) . . ?
C31 N1 C21 117.10(15) . . ?
N3 N2 C12 113.74(18) . . ?
N2 N3 C52 114.69(17) . . ?
C41 N4 C61 120.56(15) . . ?
C41 N4 C71 120.69(16) . . ?
C61 N4 C71 118.08(15) . . ?
N1 C1 C2 122.42(18) . . ?
N1 C1 C6 121.43(19) . . ?
C2 C1 C6 116.14(18) . . ?
C3 C2 C1 121.58(18) . . ?
C2 C3 C4 121.78(19) . . ?
C5 C4 C3 116.61(18) . . ?
C5 C4 C7 121.86(18) . . ?
C3 C4 C7 121.53(19) . . ?
C6 C5 C4 122.10(18) . . ?
C5 C6 C1 121.79(19) . . ?
C8 C7 C4 179.4(2) . . ?
C7 C8 C9 179.33(18) . . ?
C10 C9 C14 118.17(18) . . ?
C10 C9 C8 120.58(18) . . ?
C14 C9 C8 121.25(19) . . ?
C11 C10 C9 121.05(18) . . ?
C10 C11 C12 120.5(2) . . ?
C11 C12 C13 119.07(19) . . ?
C11 C12 N2 116.4(2) . . ?
C13 C12 N2 124.48(18) . . ?
C14 C13 C12 120.57(18) . . ?
C13 C14 C9 120.64(19) . . ?
N1 C21 C22 114.54(16) . . ?
C23 C22 C21 113.12(16) . . ?
C24 C23 C22 114.90(17) . . ?
C23 C24 C25 113.41(17) . . ?
C26 C25 C24 113.28(17) . . ?
N1 C31 C32 115.57(15) . . ?
C31 C32 C33 111.89(16) . . ?
C32 C33 C34 115.21(16) . . ?
C35 C34 C33 114.47(15) . . ?
C36 C35 C34 113.79(16) . . ?
N4 C41 C46 122.24(17) . . ?
N4 C41 C42 121.52(19) . . ?
C46 C41 C42 116.24(18) . . ?
C43 C42 C41 121.30(19) . . ?
C42 C43 C44 122.19(18) . . ?
C45 C44 C43 116.84(18) . . ?
C45 C44 C47 121.51(19) . . ?
C43 C44 C47 121.65(18) . . ?
C46 C45 C44 121.59(19) . . ?
C45 C46 C41 121.83(18) . . ?
C48 C47 C44 179.3(2) . . ?
C47 C48 C49 176.9(2) . . ?
C54 C49 C50 118.39(18) . . ?
C54 C49 C48 119.99(17) . . ?
C50 C49 C48 121.62(19) . . ?
C51 C50 C49 120.52(19) . . ?
C50 C51 C52 120.53(18) . . ?
C53 C52 C51 119.01(19) . . ?
C53 C52 N3 115.85(19) . . ?
C51 C52 N3 125.14(17) . . ?
C54 C53 C52 120.8(2) . . ?
C53 C54 C49 120.72(18) . . ?
N4 C61 C62 115.20(15) . . ?
C63 C62 C61 113.60(16) . . ?
C62 C63 C64 113.05(16) . . ?
C65 C64 C63 115.83(16) . . ?
C66 C65 C64 114.31(16) . . ?
N4 C71 C72 115.16(15) . . ?
C71 C72 C73 112.13(15) . . ?
C74 C73 C72 116.23(16) . . ?
C73 C74 C75 113.35(16) . . ?
C76 C75 C74 113.86(17) . . ?
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
N1 C1 1.383(2) . ?
N1 C31 1.459(2) . ?
N1 C21 1.468(2) . ?
N2 N3 1.263(2) . ?
N2 C12 1.417(2) . ?
N3 C52 1.414(2) . ?
N4 C41 1.374(2) . ?
N4 C61 1.456(2) . ?
N4 C71 1.461(2) . ?
C1 C2 1.409(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.378(2) . ?
C3 C4 1.399(3) . ?
C4 C5 1.398(3) . ?
C4 C7 1.429(3) . ?
C5 C6 1.366(2) . ?
C7 C8 1.206(3) . ?
C8 C9 1.429(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.405(3) . ?
C10 C11 1.375(2) . ?
C11 C12 1.390(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.375(2) . ?
C21 C22 1.529(2) . ?
C22 C23 1.516(3) . ?
C23 C24 1.510(3) . ?
C24 C25 1.520(3) . ?
C25 C26 1.511(3) . ?
C31 C32 1.519(2) . ?
C32 C33 1.520(2) . ?
C33 C34 1.524(2) . ?
C34 C35 1.520(3) . ?
C35 C36 1.519(3) . ?
C41 C46 1.413(3) . ?
C41 C42 1.415(3) . ?
C42 C43 1.370(2) . ?
C43 C44 1.405(3) . ?
C44 C45 1.397(3) . ?
C44 C47 1.430(3) . ?
C45 C46 1.377(2) . ?
C47 C48 1.199(3) . ?
C48 C49 1.434(3) . ?
C49 C54 1.399(3) . ?
C49 C50 1.404(3) . ?
C50 C51 1.377(2) . ?
C51 C52 1.399(3) . ?
C52 C53 1.386(3) . ?
C53 C54 1.375(2) . ?
C61 C62 1.526(2) . ?
C62 C63 1.517(3) . ?
C63 C64 1.528(2) . ?
C64 C65 1.525(3) . ?
C65 C66 1.522(3) . ?
C71 C72 1.518(2) . ?
C72 C73 1.523(3) . ?
C73 C74 1.510(3) . ?
C74 C75 1.521(3) . ?
C75 C76 1.518(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653599
