#------------------------------------------------------------------------------
#$Date: 2021-05-05 10:58:27 +0200 (Wed 05 de May de 2021) $
#$Revision: 264936 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/05/7060500.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_7060500
loop_
_publ_author_name
'Kumar, Manish'
'Lal, Neetika'
'Luthra, Pratibha Mehta'
'Masram, Dhanraj T.'
_publ_section_title
;
 Exploring the binding and cleavage activities of nickelII complexes
 towards DNA and proteins
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6693
_journal_page_last               6708
_journal_paper_doi               10.1039/D0NJ06210C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C34 H30 N6 Ni O6, C H4 O, H2 O'
_chemical_formula_sum            'C35 H36 N6 Ni O8'
_chemical_formula_weight         727.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.700(5)
_cell_angle_beta                 107.784(7)
_cell_angle_gamma                90.635(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9515(8)
_cell_length_b                   13.1974(6)
_cell_length_c                   14.5739(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1724.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.857
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25879
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         3.703
_exptl_absorpt_coefficient_mu    0.623
_exptl_crystal_colour            greenish
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0000(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          3.644
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0841P)²+0.5089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5830
_reflns_number_total             8265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06210c2.cif
_cod_data_source_block           ninalbip2
_cod_depositor_comments
'Adding full bibliography for 7060500--7060502.cif.'
_cod_database_code               7060500
_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.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H33a,H33b} of C33, {H21a,H21b} of C21
 At 1.5 times of:
  All C(H,H,H) groups, {H32a,H32b} of C32, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7a(0.5) H7b(0.5) O9(0.5) H9a(0.5) H9b(0.5)
3.a Free rotating group:
 O7(H7a,H7b), O9(H9a,H9b)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C21(H21a,H21b)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C1(H1), C17(H17), C4(H4), C10(H10), C2(H2), C7(H7),
 C3(H3), C28(H28), C29(H29), C9(H9), C18(H18), C8(H8)
3.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C35(H35a,H35b,H35c), C34(H34a,H34b,
 H34c)
3.e Idealised tetrahedral OH refined as rotating group:
 O8(H8a)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Ni1 Ni 0.66399(4) 0.79691(3) 0.33593(3) 0.04030(15) Uani 1 1 d . . . . .
O4 O 0.5515(2) 0.66318(15) 0.21547(16) 0.0459(5) Uani 1 1 d . . . . .
O5 O 0.7599(2) 0.82440(15) 0.23870(16) 0.0468(5) Uani 1 1 d . . . . .
O2 O 0.5681(2) 0.74596(15) 0.42130(16) 0.0479(5) Uani 1 1 d . . . . .
O1 O 0.8250(2) 0.71062(15) 0.38150(16) 0.0452(5) Uani 1 1 d . . . . .
N2 N 0.7501(3) 0.93637(18) 0.45625(18) 0.0436(6) Uani 1 1 d . . . . .
N1 N 0.5149(3) 0.89774(18) 0.30115(19) 0.0440(6) Uani 1 1 d . . . . .
O6 O 0.8895(3) 0.7726(2) 0.1370(2) 0.0736(7) Uani 1 1 d . . . . .
N6 N 0.7646(3) 0.4560(2) 0.0536(2) 0.0572(7) Uani 1 1 d . . . . .
N3 N 0.7594(3) 0.4107(2) 0.3976(2) 0.0535(7) Uani 1 1 d . . . . .
N5 N 0.6129(3) 0.3090(2) 0.0331(2) 0.0585(7) Uani 1 1 d . . . . .
O3 O 0.4691(3) 0.6142(2) 0.4506(3) 0.0916(10) Uani 1 1 d . . . . .
N4 N 0.9660(3) 0.3630(2) 0.3613(2) 0.0596(7) Uani 1 1 d . . . . .
C16 C 0.7992(3) 0.6196(2) 0.3883(2) 0.0407(6) Uani 1 1 d . . . . .
C25 C 0.6192(3) 0.6024(2) 0.1649(2) 0.0414(6) Uani 1 1 d . . . . .
C12 C 0.6790(3) 0.5842(2) 0.4078(2) 0.0438(7) Uani 1 1 d . . . . .
C5 C 0.6657(3) 1.0166(2) 0.4605(2) 0.0451(7) Uani 1 1 d . . . . .
C24 C 0.7407(3) 0.6368(2) 0.1448(2) 0.0447(7) Uani 1 1 d . . . . .
C31 C 0.6489(4) 0.4160(2) 0.0705(2) 0.0501(7) Uani 1 1 d . . . . .
C15 C 0.8998(3) 0.5424(2) 0.3724(2) 0.0451(7) Uani 1 1 d . . . . .
C27 C 0.5744(3) 0.4878(2) 0.1246(2) 0.0446(7) Uani 1 1 d . . . . .
C23 C 0.8014(3) 0.7537(2) 0.1769(2) 0.0474(7) Uani 1 1 d . . . . .
C11 C 0.5630(3) 0.6528(2) 0.4278(2) 0.0479(7) Uani 1 1 d . . . . .
C6 C 0.5331(3) 0.9944(2) 0.3733(2) 0.0446(7) Uani 1 1 d . . . . .
C13 C 0.6665(4) 0.4822(3) 0.4128(3) 0.0519(8) Uani 1 1 d . . . . .
H13 H 0.588318 0.461165 0.427740 0.062 Uiso 1 1 calc R . . . .
C14 C 0.8779(3) 0.4384(2) 0.3766(2) 0.0487(7) Uani 1 1 d . . . . .
C26 C 0.8045(4) 0.5621(3) 0.0900(3) 0.0553(8) Uani 1 1 d . . . . .
H26 H 0.882209 0.586520 0.076673 0.066 Uiso 1 1 calc R . . . .
C1 C 0.8715(3) 0.9500(3) 0.5311(3) 0.0556(8) Uani 1 1 d . . . . .
H1 H 0.927965 0.894183 0.528883 0.067 Uiso 1 1 calc R . . . .
C17 C 1.0230(3) 0.5673(3) 0.3530(3) 0.0593(9) Uani 1 1 d . . . . .
H17 H 1.043021 0.634972 0.349846 0.071 Uiso 1 1 calc R . . . .
C4 C 0.7045(4) 1.1115(2) 0.5413(3) 0.0578(8) Uani 1 1 d . . . . .
H4 H 0.645477 1.165749 0.543929 0.069 Uiso 1 1 calc R . . . .
C10 C 0.4036(4) 0.8738(3) 0.2174(3) 0.0568(8) Uani 1 1 d . . . . .
H10 H 0.393242 0.807769 0.167631 0.068 Uiso 1 1 calc R . . . .
C30 C 0.5018(4) 0.2689(3) 0.0479(3) 0.0608(9) Uani 1 1 d . . . . .
C19 C 1.0823(4) 0.3891(3) 0.3434(3) 0.0677(10) Uani 1 1 d . . . . .
C2 C 0.9177(4) 1.0435(3) 0.6122(3) 0.0664(10) Uani 1 1 d . . . . .
H2 H 1.005179 1.051651 0.662359 0.080 Uiso 1 1 calc R . . . .
C7 C 0.4338(4) 1.0658(3) 0.3615(3) 0.0611(9) Uani 1 1 d . . . . .
H7 H 0.445631 1.131640 0.411919 0.073 Uiso 1 1 calc R . . . .
C3 C 0.8322(5) 1.1242(3) 0.6176(3) 0.0694(10) Uani 1 1 d . . . . .
H3 H 0.860140 1.187349 0.672450 0.083 Uiso 1 1 calc R . . . .
C28 C 0.4575(4) 0.4424(3) 0.1385(3) 0.0546(8) Uani 1 1 d . . . . .
H28 H 0.404904 0.485975 0.174079 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4203(4) 0.3340(3) 0.0996(3) 0.0660(9) Uani 1 1 d . . . . .
H29 H 0.341482 0.303743 0.107576 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3028(4) 0.9420(3) 0.2006(3) 0.0727(11) Uani 1 1 d . . . . .
H9 H 0.226244 0.923398 0.140500 0.087 Uiso 1 1 calc R . . . .
C33 C 0.8458(4) 0.3835(3) -0.0034(3) 0.0754(11) Uani 1 1 d . . . . .
H33A H 0.781406 0.323169 -0.054988 0.090 Uiso 1 1 calc R . . . .
H33B H 0.886778 0.421627 -0.037613 0.090 Uiso 1 1 calc R . . . .
C18 C 1.1143(4) 0.4914(3) 0.3386(3) 0.0733(11) Uani 1 1 d . . . . .
H18 H 1.196741 0.507290 0.325790 0.088 Uiso 1 1 calc R . . . .
C21 C 0.7311(5) 0.3007(3) 0.4000(3) 0.0713(11) Uani 1 1 d . . . . .
H21A H 0.673981 0.302336 0.443653 0.086 Uiso 1 1 calc R . . . .
H21B H 0.820317 0.274877 0.428133 0.086 Uiso 1 1 calc R . . . .
C8 C 0.3187(4) 1.0391(3) 0.2756(3) 0.0737(11) Uani 1 1 d . . . . .
H8 H 0.250772 1.086362 0.267541 0.088 Uiso 1 1 calc R . . . .
C20 C 1.1776(5) 0.3035(4) 0.3255(4) 0.0917(15) Uani 1 1 d . . . . .
H20A H 1.181398 0.262437 0.370226 0.137 Uiso 1 1 calc GR . . . .
H20B H 1.271401 0.335878 0.338635 0.137 Uiso 1 1 calc GR . . . .
H20C H 1.141293 0.257401 0.256082 0.137 Uiso 1 1 calc GR . . . .
C32 C 0.4651(7) 0.1495(3) 0.0057(4) 0.0853(15) Uani 1 1 d . . . . .
H32A H 0.415(7) 0.130(5) -0.053(5) 0.128 Uiso 1 1 d R . . . .
H32B H 0.526(7) 0.121(5) 0.026(5) 0.128 Uiso 1 1 d R . . . .
O8 O 0.9453(6) 0.9720(4) 0.1324(5) 0.1503(18) Uani 1 1 d . . . . .
H8A H 0.928684 0.915391 0.141384 0.225 Uiso 1 1 calc GR . . . .
C22 C 0.6542(6) 0.2257(3) 0.2943(4) 0.1020(16) Uani 1 1 d . . . . .
H22A H 0.644700 0.154022 0.296300 0.153 Uiso 1 1 calc GR . . . .
H22B H 0.707316 0.228447 0.249913 0.153 Uiso 1 1 calc GR . . . .
H22C H 0.561701 0.246973 0.269414 0.153 Uiso 1 1 calc GR . . . .
C35 C 0.8606(8) 1.0474(6) 0.1709(7) 0.170(4) Uani 1 1 d . . . . .
H35A H 0.920083 1.104038 0.228701 0.255 Uiso 1 1 calc GR . . . .
H35B H 0.794380 1.012985 0.191266 0.255 Uiso 1 1 calc GR . . . .
H35C H 0.809489 1.076424 0.119135 0.255 Uiso 1 1 calc GR . . . .
O7 O 0.7295(7) 0.3588(6) -0.2595(5) 0.0946(18) Uani 0.5 1 d . . P . .
H7A H 0.814827 0.351343 -0.229802 0.142 Uiso 0.5 1 d G . P . .
H7B H 0.687651 0.362384 -0.215936 0.142 Uiso 0.5 1 d G . P . .
O9 O 0.1229(14) 0.1113(13) 0.0813(9) 0.185(5) Uani 0.5 1 d . . P . .
H9A H 0.103393 0.045516 0.072694 0.277 Uiso 0.5 1 d G . P . .
H9B H 0.044569 0.137469 0.078252 0.277 Uiso 0.5 1 d G . P . .
H32C H 0.400(8) 0.131(5) 0.035(5) 0.15(3) Uiso 1 1 d . . . . .
C34 C 0.9578(9) 0.3445(6) 0.0623(6) 0.163(3) Uani 1 1 d . . . . .
H34A H 1.018077 0.309011 0.025252 0.245 Uiso 1 1 calc GR . . . .
H34B H 0.916964 0.294909 0.085627 0.245 Uiso 1 1 calc GR . . . .
H34C H 1.012742 0.403538 0.119763 0.245 Uiso 1 1 calc GR . . . .
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'
Ni Ni 0.3393 1.1124 '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
O5 Ni1 O4 86.46(8) . . ?
O5 Ni1 N2 97.65(9) . . ?
O5 Ni1 N1 91.22(9) . . ?
O2 Ni1 O4 86.39(8) . . ?
O2 Ni1 O5 171.42(7) . . ?
O2 Ni1 O1 87.03(8) . . ?
O2 Ni1 N2 90.00(9) . . ?
O2 Ni1 N1 94.08(9) . . ?
O1 Ni1 O4 91.31(8) . . ?
O1 Ni1 O5 88.40(8) . . ?
O1 Ni1 N2 95.13(9) . . ?
O1 Ni1 N1 174.06(9) . . ?
N2 Ni1 O4 172.45(8) . . ?
N1 Ni1 O4 94.58(9) . . ?
N1 Ni1 N2 79.05(10) . . ?
C25 O4 Ni1 118.31(18) . . ?
C23 O5 Ni1 125.14(19) . . ?
C11 O2 Ni1 126.06(19) . . ?
C16 O1 Ni1 120.87(18) . . ?
C5 N2 Ni1 114.8(2) . . ?
C1 N2 Ni1 126.1(2) . . ?
C1 N2 C5 118.8(3) . . ?
C6 N1 Ni1 115.3(2) . . ?
C10 N1 Ni1 125.4(2) . . ?
C10 N1 C6 119.2(3) . . ?
C31 N6 C33 121.0(3) . . ?
C26 N6 C31 119.3(3) . . ?
C26 N6 C33 119.7(3) . . ?
C13 N3 C14 119.9(3) . . ?
C13 N3 C21 119.9(3) . . ?
C14 N3 C21 120.2(3) . . ?
C30 N5 C31 118.5(3) . . ?
C19 N4 C14 117.9(3) . . ?
O1 C16 C12 126.0(3) . . ?
O1 C16 C15 117.6(3) . . ?
C12 C16 C15 116.3(3) . . ?
O4 C25 C24 125.0(3) . . ?
O4 C25 C27 119.0(3) . . ?
C24 C25 C27 116.0(3) . . ?
C16 C12 C11 124.4(3) . . ?
C13 C12 C16 118.9(3) . . ?
C13 C12 C11 116.6(3) . . ?
N2 C5 C6 114.9(2) . . ?
N2 C5 C4 121.2(3) . . ?
C4 C5 C6 123.9(3) . . ?
C25 C24 C23 124.2(3) . . ?
C26 C24 C25 118.7(3) . . ?
C26 C24 C23 117.0(3) . . ?
N6 C31 C27 119.0(3) . . ?
N5 C31 N6 117.4(3) . . ?
N5 C31 C27 123.5(3) . . ?
C14 C15 C16 121.4(3) . . ?
C17 C15 C16 122.0(3) . . ?
C17 C15 C14 116.6(3) . . ?
C31 C27 C25 121.4(3) . . ?
C28 C27 C25 122.3(3) . . ?
C28 C27 C31 116.3(3) . . ?
O5 C23 C24 119.7(3) . . ?
O6 C23 O5 124.0(3) . . ?
O6 C23 C24 116.3(3) . . ?
O2 C11 C12 118.7(3) . . ?
O3 C11 O2 123.6(3) . . ?
O3 C11 C12 117.7(3) . . ?
N1 C6 C5 115.2(2) . . ?
N1 C6 C7 120.4(3) . . ?
C7 C6 C5 124.3(3) . . ?
N3 C13 C12 124.6(3) . . ?
N3 C14 C15 118.8(3) . . ?
N4 C14 N3 117.1(3) . . ?
N4 C14 C15 124.2(3) . . ?
N6 C26 C24 125.5(3) . . ?
N2 C1 C2 122.7(3) . . ?
C18 C17 C15 119.6(3) . . ?
C3 C4 C5 118.8(3) . . ?
N1 C10 C9 123.0(3) . . ?
N5 C30 C29 122.1(3) . . ?
N5 C30 C32 117.1(4) . . ?
C29 C30 C32 120.9(4) . . ?
N4 C19 C18 122.2(3) . . ?
N4 C19 C20 116.8(4) . . ?
C18 C19 C20 121.0(4) . . ?
C3 C2 C1 118.7(4) . . ?
C8 C7 C6 119.5(3) . . ?
C2 C3 C4 119.7(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 119.6(4) . . ?
C10 C9 C8 117.8(4) . . ?
C34 C33 N6 112.2(4) . . ?
C17 C18 C19 119.5(4) . . ?
N3 C21 C22 110.6(3) . . ?
C7 C8 C9 120.0(3) . . ?
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
Ni1 O4 2.079(2) . ?
Ni1 O5 2.045(2) . ?
Ni1 O2 2.032(2) . ?
Ni1 O1 2.0382(19) . ?
Ni1 N2 2.069(2) . ?
Ni1 N1 2.055(2) . ?
O4 C25 1.264(3) . ?
O5 C23 1.256(3) . ?
O2 C11 1.263(3) . ?
O1 C16 1.265(3) . ?
N2 C5 1.358(4) . ?
N2 C1 1.324(4) . ?
N1 C6 1.352(4) . ?
N1 C10 1.322(4) . ?
O6 C23 1.251(4) . ?
N6 C31 1.378(4) . ?
N6 C26 1.344(4) . ?
N6 C33 1.484(4) . ?
N3 C13 1.346(4) . ?
N3 C14 1.378(4) . ?
N3 C21 1.489(4) . ?
N5 C31 1.350(4) . ?
N5 C30 1.323(5) . ?
O3 C11 1.235(4) . ?
N4 C14 1.346(4) . ?
N4 C19 1.326(5) . ?
C16 C12 1.417(4) . ?
C16 C15 1.454(4) . ?
C25 C24 1.428(4) . ?
C25 C27 1.454(4) . ?
C12 C11 1.518(4) . ?
C12 C13 1.376(4) . ?
C5 C6 1.477(4) . ?
C5 C4 1.385(4) . ?
C24 C23 1.526(4) . ?
C24 C26 1.364(4) . ?
C31 C27 1.410(4) . ?
C15 C14 1.410(4) . ?
C15 C17 1.397(5) . ?
C27 C28 1.398(4) . ?
C6 C7 1.382(4) . ?
C1 C2 1.379(5) . ?
C17 C18 1.372(5) . ?
C4 C3 1.377(5) . ?
C10 C9 1.371(5) . ?
C30 C29 1.400(5) . ?
C30 C32 1.502(5) . ?
C19 C18 1.411(6) . ?
C19 C20 1.496(5) . ?
C2 C3 1.369(5) . ?
C7 C8 1.360(5) . ?
C28 C29 1.369(5) . ?
C9 C8 1.379(5) . ?
C33 C34 1.444(8) . ?
C21 C22 1.508(6) . ?
O8 C35 1.409(8) . ?
