#------------------------------------------------------------------------------
#$Date: 2021-01-06 05:06:51 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060245.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_7060245
loop_
_publ_author_name
'Ghosh, Soumen'
'Khan, Mehebub Ali'
'Bhattacharyya, Arghyadeep'
'Alam, Md. Akhtarul'
'Zangrando, Ennio'
'Guchhait, Nikhil'
_publ_section_title
;
 Cu(ii)-induced twisting of the biphenyl core: exploring the effect of
 structure and coordination environment of biphenyl-based chiral
 copper(ii) complexes on interaction with calf-thymus DNA
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20275
_journal_page_last               20284
_journal_paper_doi               10.1039/C9NJ06184C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H20 N6 O8, C4 H8 O2'
_chemical_formula_sum            'C32 H28 N6 O10'
_chemical_formula_weight         656.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.516(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.985(3)
_cell_length_b                   11.954(3)
_cell_length_c                   22.679(5)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.57
_cell_measurement_theta_min      2.40
_cell_volume                     3221.3(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.1775
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17926
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        24.670
_diffrn_reflns_theta_max         24.670
_diffrn_reflns_theta_min         1.811
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0685P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1804
_reflns_number_total             4835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06184c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        3221.4(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060245
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0354(3) 0.3280(3) 0.10561(17) 0.0949(11) Uani 1 1 d . . . . .
H1O H 1.004523 0.363661 0.129764 0.142 Uiso 1 1 calc R U . . .
O2 O 0.9952(3) 0.4799(3) 0.25372(14) 0.0811(10) Uani 1 1 d . . . . .
O3 O 0.7564(3) 0.7607(2) 0.14985(13) 0.0653(8) Uani 1 1 d . . . . .
O4 O 0.7441(3) 1.0199(3) 0.04262(15) 0.0776(9) Uani 1 1 d . . . . .
H4O H 0.726700 0.974289 0.066831 0.116 Uiso 1 1 calc R U . . .
O5 O 0.8707(4) 0.3476(4) -0.16537(19) 0.1376(18) Uani 1 1 d . . . . .
O6 O 0.7435(5) 0.4533(5) -0.1333(2) 0.1454(19) Uani 1 1 d . . . . .
O7 O 0.4247(3) 1.4106(3) -0.04886(18) 0.1107(13) Uani 1 1 d . . . . .
O8 O 0.3221(4) 1.3280(3) 0.0084(2) 0.1213(15) Uani 1 1 d . . . . .
N1 N 0.5855(3) 0.8428(3) 0.14867(14) 0.0538(9) Uani 1 1 d . . . . .
H1N H 0.521198 0.843252 0.161614 0.065 Uiso 1 1 calc R U . . .
N2 N 0.6109(3) 0.9222(3) 0.10899(14) 0.0505(8) Uani 1 1 d . . . . .
N3 N 0.8789(3) 0.5608(3) 0.17974(17) 0.0603(9) Uani 1 1 d . . . . .
H3N H 0.828924 0.611341 0.169768 0.072 Uiso 1 1 calc R U . . .
N4 N 0.9063(3) 0.4839(3) 0.13881(18) 0.0574(9) Uani 1 1 d . . . . .
N5 N 0.8282(6) 0.3943(6) -0.1257(2) 0.1058(17) Uani 1 1 d . . . . .
N6 N 0.4081(5) 1.3364(3) -0.0142(2) 0.0831(12) Uani 1 1 d . . . . .
C1 C 0.9817(4) 0.3458(4) 0.0507(2) 0.0707(13) Uani 1 1 d . . . . .
C2 C 1.0191(5) 0.2874(4) 0.0036(3) 0.0915(17) Uani 1 1 d . . . . .
H2 H 1.078708 0.237446 0.011175 0.110 Uiso 1 1 calc R U . . .
C3 C 0.9684(6) 0.3029(5) -0.0542(3) 0.0889(16) Uani 1 1 d . . . . .
H3 H 0.992128 0.262946 -0.085480 0.107 Uiso 1 1 calc R U . . .
C4 C 0.8832(5) 0.3778(5) -0.0639(2) 0.0786(14) Uani 1 1 d . . . . .
C5 C 0.8449(4) 0.4382(4) -0.0191(2) 0.0658(12) Uani 1 1 d . . . . .
H5 H 0.785850 0.488517 -0.027906 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8943(4) 0.4240(3) 0.0392(2) 0.0609(11) Uani 1 1 d . . . . .
C7 C 0.8597(4) 0.4958(3) 0.0849(2) 0.0581(11) Uani 1 1 d . . . . .
H7 H 0.804514 0.549812 0.075347 0.070 Uiso 1 1 calc R U . . .
C8 C 0.9323(4) 0.5553(4) 0.2357(2) 0.0604(11) Uani 1 1 d . . . . .
C9 C 0.9142(4) 0.6551(3) 0.27340(19) 0.0579(11) Uani 1 1 d . . . . .
C10 C 1.0092(4) 0.7072(4) 0.3022(2) 0.0729(13) Uani 1 1 d . . . . .
H10 H 1.079799 0.678185 0.298089 0.087 Uiso 1 1 calc R U . . .
C11 C 1.0018(6) 0.8008(5) 0.3368(2) 0.0890(16) Uani 1 1 d . . . . .
H11 H 1.066395 0.835409 0.355557 0.107 Uiso 1 1 calc R U . . .
C12 C 0.8974(6) 0.8421(4) 0.3432(2) 0.0898(17) Uani 1 1 d . . . . .
H12 H 0.891432 0.904992 0.366745 0.108 Uiso 1 1 calc R U . . .
C13 C 0.8023(4) 0.7926(4) 0.3157(2) 0.0685(13) Uani 1 1 d . . . . .
H13 H 0.732411 0.822548 0.320399 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8082(4) 0.6967(3) 0.28033(18) 0.0543(11) Uani 1 1 d . . . . .
C15 C 0.7004(3) 0.6397(3) 0.25767(18) 0.0519(10) Uani 1 1 d . . . . .
C16 C 0.6663(4) 0.5518(4) 0.2909(2) 0.0619(11) Uani 1 1 d . . . . .
H16 H 0.715298 0.523487 0.322625 0.074 Uiso 1 1 calc R U . . .
C17 C 0.5595(5) 0.5055(4) 0.2774(2) 0.0744(14) Uani 1 1 d . . . . .
H17 H 0.538113 0.445247 0.299337 0.089 Uiso 1 1 calc R U . . .
C18 C 0.4865(4) 0.5482(4) 0.2322(2) 0.0680(12) Uani 1 1 d . . . . .
H18 H 0.413890 0.519608 0.224626 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5192(4) 0.6334(4) 0.1974(2) 0.0633(12) Uani 1 1 d . . . . .
H19 H 0.469178 0.660506 0.165793 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6264(3) 0.6793(3) 0.20918(18) 0.0509(10) Uani 1 1 d . . . . .
C21 C 0.6631(4) 0.7636(3) 0.16730(18) 0.0518(10) Uani 1 1 d . . . . .
C22 C 0.5362(4) 0.9970(3) 0.09450(17) 0.0496(10) Uani 1 1 d . . . . .
H22 H 0.467995 0.994538 0.109831 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5583(3) 1.0860(3) 0.05397(16) 0.0498(10) Uani 1 1 d . . . . .
C24 C 0.4769(4) 1.1660(3) 0.03795(17) 0.0537(10) Uani 1 1 d . . . . .
H24 H 0.407553 1.160717 0.052013 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4972(4) 1.2532(3) 0.00151(19) 0.0583(11) Uani 1 1 d . . . . .
C26 C 0.5996(5) 1.2650(4) -0.0199(2) 0.0668(13) Uani 1 1 d . . . . .
H26 H 0.613059 1.325070 -0.044100 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6794(4) 1.1863(4) -0.0047(2) 0.0742(14) Uani 1 1 d . . . . .
H27 H 0.748421 1.192934 -0.018951 0.089 Uiso 1 1 calc R U . . .
C28 C 0.6621(4) 1.0961(3) 0.03156(19) 0.0570(11) Uani 1 1 d . . . . .
O9 O 0.1905(6) 0.9533(7) 0.1780(3) 0.1584(18) Uani 0.249(9) 1 d DG . P A 1
O10 O 0.3341(3) 0.8553(3) 0.15045(14) 0.0975(11) Uani 1 1 d G . . A 1
C31 C 0.2863(4) 0.8328(4) 0.24913(15) 0.0967(18) Uani 1 1 d G . . A 1
H31A H 0.230022 0.865390 0.270291 0.145 Uiso 1 1 calc R U . A 1
H31B H 0.276014 0.753144 0.247073 0.145 Uiso 1 1 calc R U . A 1
H31C H 0.359666 0.849483 0.269544 0.145 Uiso 1 1 calc R U . A 1
C32 C 0.2756(3) 0.8798(3) 0.18772(15) 0.0854(15) Uani 1 1 d DG . . A 1
C33 C 0.1720(9) 1.0040(10) 0.1193(4) 0.1584(18) Uani 0.249(9) 1 d G . P A 1
H33A H 0.156697 0.946705 0.089016 0.190 Uiso 0.249(9) 1 calc R U P A 1
H33B H 0.238110 1.045538 0.111636 0.190 Uiso 0.249(9) 1 calc R U P A 1
C34 C 0.0727(13) 1.0812(15) 0.1183(5) 0.1584(18) Uani 0.249(9) 1 d G . P A 1
H34A H 0.057897 1.116251 0.080020 0.238 Uiso 0.249(9) 1 calc R U P A 1
H34B H 0.007842 1.039053 0.125901 0.238 Uiso 0.249(9) 1 calc R U P A 1
H34C H 0.088883 1.137433 0.148419 0.238 Uiso 0.249(9) 1 calc R U P A 1
O9B O 0.2017(5) 0.9624(7) 0.1800(3) 0.1584(18) Uani 0.751(9) 1 d G . P A 2
C33B C 0.1947(6) 1.0364(7) 0.1288(3) 0.1584(18) Uani 0.751(9) 1 d G . P A 2
H33C H 0.262432 1.030597 0.109827 0.190 Uiso 0.751(9) 1 calc R U P A 2
H33D H 0.186382 1.113383 0.141044 0.190 Uiso 0.751(9) 1 calc R U P A 2
C34B C 0.0937(7) 1.0008(8) 0.0865(3) 0.1584(18) Uani 0.751(9) 1 d G . P A 2
H34D H 0.086425 1.048049 0.052022 0.238 Uiso 0.751(9) 1 calc R U P A 2
H34E H 0.103034 0.924565 0.074749 0.238 Uiso 0.751(9) 1 calc R U P A 2
H34F H 0.027331 1.006972 0.105823 0.238 Uiso 0.751(9) 1 calc R U P A 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'
N N 0.0061 0.0033 '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'
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 O1 H1O 109.5 . . ?
C28 O4 H4O 109.5 . . ?
C21 N1 N2 119.2(3) . . ?
C21 N1 H1N 120.4 . . ?
N2 N1 H1N 120.4 . . ?
C22 N2 N1 116.5(3) . . ?
C8 N3 N4 118.5(3) . . ?
C8 N3 H3N 120.7 . . ?
N4 N3 H3N 120.7 . . ?
C7 N4 N3 117.1(3) . . ?
O5 N5 O6 125.0(7) . . ?
O5 N5 C4 117.2(7) . . ?
O6 N5 C4 117.8(6) . . ?
O8 N6 O7 123.5(5) . . ?
O8 N6 C25 118.2(4) . . ?
O7 N6 C25 118.4(5) . . ?
O1 C1 C2 117.8(5) . . ?
O1 C1 C6 122.3(4) . . ?
C2 C1 C6 119.8(5) . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 118.1(5) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 123.0(5) . . ?
C3 C4 N5 118.4(6) . . ?
C5 C4 N5 118.6(6) . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 118.9(4) . . ?
C1 C6 C7 122.6(5) . . ?
N4 C7 C6 119.1(4) . . ?
N4 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O2 C8 N3 123.5(4) . . ?
O2 C8 C9 122.0(5) . . ?
N3 C8 C9 114.3(4) . . ?
C10 C9 C14 119.5(4) . . ?
C10 C9 C8 117.1(4) . . ?
C14 C9 C8 123.4(4) . . ?
C11 C10 C9 121.6(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 118.0(4) . . ?
C9 C14 C15 124.1(4) . . ?
C13 C14 C15 117.6(4) . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 C14 117.6(4) . . ?
C20 C15 C14 123.2(3) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 C21 119.1(4) . . ?
C15 C20 C21 121.3(4) . . ?
O3 C21 N1 122.1(4) . . ?
O3 C21 C20 122.8(4) . . ?
N1 C21 C20 115.1(4) . . ?
N2 C22 C23 119.7(4) . . ?
N2 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C28 118.2(4) . . ?
C24 C23 C22 119.5(4) . . ?
C28 C23 C22 122.3(4) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 N6 118.7(4) . . ?
C26 C25 N6 119.7(4) . . ?
C27 C26 C25 117.9(4) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 122.4(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
O4 C28 C27 118.4(4) . . ?
O4 C28 C23 122.3(4) . . ?
C27 C28 C23 119.2(4) . . ?
C32 O9 C33 116.4 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 O9 123.0 . . ?
O10 C32 C31 125.3 . . ?
O9 C32 C31 111.7 . . ?
O9 C33 C34 107.2 . . ?
O9 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O9 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9B C33B C34B 107.2 . . ?
O9B C33B H33C 110.3 . . ?
C34B C33B H33C 110.3 . . ?
O9B C33B H33D 110.3 . . ?
C34B C33B H33D 110.3 . . ?
H33C C33B H33D 108.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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
O1 C1 1.342(6) . ?
O1 H1O 0.8200 . ?
O2 C8 1.211(5) . ?
O3 C21 1.234(5) . ?
O4 C28 1.340(5) . ?
O4 H4O 0.8200 . ?
O5 N5 1.224(7) . ?
O6 N5 1.229(7) . ?
O7 N6 1.218(5) . ?
O8 N6 1.215(6) . ?
N1 C21 1.356(5) . ?
N1 N2 1.369(4) . ?
N1 H1N 0.8600 . ?
N2 C22 1.277(5) . ?
N3 C8 1.347(5) . ?
N3 N4 1.377(4) . ?
N3 H3N 0.8600 . ?
N4 C7 1.283(5) . ?
N5 C4 1.482(8) . ?
N6 C25 1.469(6) . ?
C1 C2 1.399(7) . ?
C1 C6 1.402(6) . ?
C2 C3 1.382(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.500(6) . ?
C9 C10 1.384(6) . ?
C9 C14 1.392(6) . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.491(6) . ?
C15 C16 1.386(5) . ?
C15 C20 1.402(5) . ?
C16 C17 1.392(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.490(5) . ?
C22 C23 1.453(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 C28 1.408(6) . ?
C24 C25 1.372(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(6) . ?
C26 C27 1.355(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9300 . ?
O9 C32 1.3420 . ?
O9 C33 1.4536 . ?
O10 C32 1.2028 . ?
C31 C32 1.4918 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.5039 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O9B C33B 1.4536 . ?
C33B C34B 1.5039 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
