#------------------------------------------------------------------------------
#$Date: 2020-10-07 01:49:11 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300671.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300671
loop_
_publ_author_name
'Pinto, Camila B.'
'Dos Santos, Leonardo H. R.'
'Rodrigues, Bernardo L.'
_publ_section_title
;
 On the Hirshfeld surface for copper(II) atoms in different coordination
 environments
;
_journal_coeditor_code           OC5003SUP1
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1321
_journal_page_last               1333
_journal_paper_doi               10.1107/S1600576720011413
_journal_volume                  53
_journal_year                    2020
_chemical_formula_moiety
'C24 H16 Cl Cu N4, C8 H4 N O6, C8 H5 N O6, 2(H2 O)'
_chemical_formula_sum            'C40 H29 Cl Cu N6 O14'
_chemical_formula_weight         916.68
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                98.635(3)
_cell_angle_beta                 101.650(3)
_cell_angle_gamma                97.962(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6656(3)
_cell_length_b                   12.4599(4)
_cell_length_c                   14.7567(5)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    150.2(2)
_cell_measurement_theta_max      29.1140
_cell_measurement_theta_min      2.6940
_cell_volume                     1869.79(11)
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150.2(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30117
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.362
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.043
_refine_diff_density_max         2.655
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0781
_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)+(0.0465P)²+5.4285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6228
_reflns_number_total             7652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc5003sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2300671.cif.'
_cod_database_code               2300671
_cod_database_fobs_code          2300671
_shelx_shelxl_version_number     2016/6
_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, -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
Cu1 Cu 0.80693(5) 0.59291(4) 0.72850(3) 0.02945(14) Uani 1 1 d . . . . .
Cl1 Cl 0.65710(11) 0.44407(8) 0.64770(9) 0.0453(3) Uani 1 1 d . . . . .
N1 N 0.9206(3) 0.6624(2) 0.6371(2) 0.0235(6) Uani 1 1 d . . . . .
N2 N 0.9477(3) 0.5012(2) 0.7378(2) 0.0315(7) Uani 1 1 d . . . . .
N3 N 0.6759(3) 0.6933(2) 0.7280(2) 0.0272(7) Uani 1 1 d . . . . .
N4 N 0.8866(3) 0.6936(2) 0.8594(2) 0.0268(7) Uani 1 1 d . . . . .
N5 N 0.7191(3) 0.4503(3) 0.9373(2) 0.0292(7) Uani 1 1 d . . . . .
N6 N 0.4294(3) 0.2271(3) 0.6050(3) 0.0375(8) Uani 1 1 d . . . . .
O1 O 0.6939(3) 0.7840(2) 1.14046(19) 0.0417(7) Uani 1 1 d . . . . .
O2 O 0.5215(3) 0.8558(2) 1.09077(19) 0.0366(7) Uani 1 1 d . . . . .
O3 O 0.3435(3) 0.8260(3) 0.9576(2) 0.0537(9) Uani 1 1 d . . . . .
H3A H 0.401765 0.830720 1.004492 0.081 Uiso 1 1 calc R U . . .
O4 O 0.2514(3) 0.7049(2) 0.8308(2) 0.0413(7) Uani 1 1 d . . . . .
O5 O 0.6863(3) 0.3581(2) 0.8892(2) 0.0443(7) Uani 1 1 d . . . . .
O6 O 0.8243(3) 0.4833(3) 0.9911(2) 0.0456(8) Uani 1 1 d . . . . .
O7 O 0.7003(3) 0.0488(3) 0.40834(19) 0.0391(7) Uani 1 1 d . . . . .
H7A H 0.730298 0.017343 0.366822 0.059 Uiso 1 1 calc R U . . .
O8 O 0.8236(3) -0.0403(3) 0.4995(2) 0.0481(8) Uani 1 1 d . . . . .
O9 O 0.9796(3) 0.0931(2) 0.6693(2) 0.0418(7) Uani 1 1 d . . . . .
H9 H 1.045233 0.065765 0.681651 0.063 Uiso 1 1 calc R U . . .
O10 O 0.8888(3) -0.0446(2) 0.7309(2) 0.0442(7) Uani 1 1 d . . . . .
O11 O 0.3919(3) 0.2415(3) 0.5241(2) 0.0539(9) Uani 1 1 d . . . . .
O12 O 0.3815(3) 0.2596(3) 0.6703(2) 0.0537(9) Uani 1 1 d . . . . .
O13 O 0.7923(3) -0.0385(2) 0.27223(18) 0.0332(6) Uani 1 1 d D . . . .
O14 O 0.1201(3) 0.8826(2) 0.8133(2) 0.0438(7) Uani 1 1 d D . . . .
C1 C 0.9062(4) 0.7415(3) 0.5861(3) 0.0272(8) Uani 1 1 d . . . . .
H1 H 0.840075 0.781763 0.591692 0.033 Uiso 1 1 calc R U . . .
C2 C 0.9854(4) 0.7669(3) 0.5246(3) 0.0306(8) Uani 1 1 d . . . . .
H2 H 0.972249 0.823296 0.490860 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0823(4) 0.7078(3) 0.5146(3) 0.0308(8) Uani 1 1 d . . . . .
H3 H 1.134876 0.722901 0.473330 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1017(3) 0.6236(3) 0.5676(2) 0.0247(7) Uani 1 1 d . . . . .
C5 C 1.0187(3) 0.6049(3) 0.6277(2) 0.0231(7) Uani 1 1 d . . . . .
C6 C 1.1991(4) 0.5561(3) 0.5604(3) 0.0296(8) Uani 1 1 d . . . . .
H6 H 1.253783 0.567891 0.519724 0.036 Uiso 1 1 calc R U . . .
C7 C 1.2126(4) 0.4756(3) 0.6119(3) 0.0299(8) Uani 1 1 d . . . . .
H7 H 1.276958 0.433285 0.606425 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0326(4) 0.5189(3) 0.6822(2) 0.0247(7) Uani 1 1 d . . . . .
C9 C 1.1300(4) 0.4543(3) 0.6743(2) 0.0267(8) Uani 1 1 d . . . . .
C10 C 1.1389(4) 0.3714(3) 0.7288(3) 0.0343(9) Uani 1 1 d . . . . .
H10 H 1.202422 0.327489 0.726363 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0543(4) 0.3554(3) 0.7853(3) 0.0383(10) Uani 1 1 d . . . . .
H11 H 1.060338 0.301082 0.822125 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9582(5) 0.4210(3) 0.7879(3) 0.0398(10) Uani 1 1 d . . . . .
H12 H 0.899845 0.408177 0.825710 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5683(4) 0.6883(3) 0.6631(3) 0.0378(9) Uani 1 1 d . . . . .
H13 H 0.548730 0.633157 0.609805 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4837(4) 0.7627(4) 0.6720(3) 0.0407(10) Uani 1 1 d . . . . .
H14 H 0.408685 0.756449 0.625332 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5104(4) 0.8445(3) 0.7486(3) 0.0374(10) Uani 1 1 d . . . . .
H15 H 0.454336 0.894763 0.754218 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6235(4) 0.8530(3) 0.8194(3) 0.0289(8) Uani 1 1 d . . . . .
C17 C 0.7030(3) 0.7741(3) 0.8055(3) 0.0245(7) Uani 1 1 d . . . . .
C18 C 0.6595(4) 0.9340(3) 0.9035(3) 0.0343(9) Uani 1 1 d . . . . .
H18 H 0.607032 0.986510 0.912796 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7677(4) 0.9364(3) 0.9698(3) 0.0358(9) Uani 1 1 d . . . . .
H19 H 0.788762 0.990534 1.023782 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8171(3) 0.7755(3) 0.8762(2) 0.0243(7) Uani 1 1 d . . . . .
C21 C 0.8508(4) 0.8565(3) 0.9582(3) 0.0286(8) Uani 1 1 d . . . . .
C22 C 0.9629(4) 0.8503(4) 1.0250(3) 0.0380(9) Uani 1 1 d . . . . .
H22 H 0.989033 0.901191 1.081122 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0330(4) 0.7692(4) 1.0069(3) 0.0388(10) Uani 1 1 d . . . . .
H23 H 1.108437 0.765864 1.050111 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9921(4) 0.6915(3) 0.9241(3) 0.0347(9) Uani 1 1 d . . . . .
H24 H 1.040345 0.636014 0.913708 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5934(4) 0.7833(3) 1.0821(3) 0.0274(8) Uani 1 1 d . . . . .
C26 C 0.5566(3) 0.6900(3) 0.9963(2) 0.0232(7) Uani 1 1 d . . . . .
C27 C 0.6442(3) 0.6169(3) 0.9987(2) 0.0238(7) Uani 1 1 d . . . . .
H27 H 0.716872 0.629574 1.048410 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6247(3) 0.5264(3) 0.9289(2) 0.0240(7) Uani 1 1 d . . . . .
C29 C 0.5211(4) 0.5043(3) 0.8522(3) 0.0269(8) Uani 1 1 d . . . . .
H29 H 0.509741 0.442906 0.805014 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4346(3) 0.5774(3) 0.8483(3) 0.0264(8) Uani 1 1 d . . . . .
H30 H 0.364398 0.564802 0.796818 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4485(3) 0.6697(3) 0.9189(2) 0.0230(7) Uani 1 1 d . . . . .
C32 C 0.3396(4) 0.7378(3) 0.9003(3) 0.0292(8) Uani 1 1 d . . . . .
C33 C 0.7497(3) 0.0223(3) 0.4886(3) 0.0259(8) Uani 1 1 d . . . . .
C34 C 0.6994(4) 0.0778(3) 0.5686(3) 0.0265(8) Uani 1 1 d . . . . .
C35 C 0.5912(3) 0.1274(3) 0.5499(3) 0.0266(8) Uani 1 1 d . . . . .
H35 H 0.552602 0.131786 0.488412 0.032 Uiso 1 1 calc R U . . .
C36 C 0.5413(4) 0.1707(3) 0.6248(3) 0.0314(8) Uani 1 1 d . . . . .
C37 C 0.5912(4) 0.1631(3) 0.7158(3) 0.0361(9) Uani 1 1 d . . . . .
H37 H 0.552887 0.189550 0.764013 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7008(4) 0.1147(3) 0.7341(3) 0.0349(9) Uani 1 1 d . . . . .
H38 H 0.737174 0.109215 0.795699 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7574(4) 0.0741(3) 0.6620(3) 0.0279(8) Uani 1 1 d . . . . .
C40 C 0.8824(4) 0.0323(3) 0.6893(3) 0.0316(9) Uani 1 1 d . . . . .
H13A H 0.809(4) 0.012(2) 0.242(2) 0.050 Uiso 1 1 d D U . . .
H13B H 0.752(4) -0.094(2) 0.2307(19) 0.050 Uiso 1 1 d D U . . .
H14A H 0.0435(18) 0.868(3) 0.779(3) 0.050 Uiso 1 1 d D U . . .
H14B H 0.147(3) 0.8214(16) 0.812(3) 0.050 Uiso 1 1 d D U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N3 Cu1 N2 175.33(14) . . ?
N3 Cu1 N4 81.03(12) . . ?
N2 Cu1 N4 94.45(12) . . ?
N3 Cu1 N1 100.14(12) . . ?
N2 Cu1 N1 79.70(12) . . ?
N4 Cu1 N1 103.22(11) . . ?
N3 Cu1 Cl1 93.50(10) . . ?
N2 Cu1 Cl1 90.89(10) . . ?
N4 Cu1 Cl1 145.50(9) . . ?
N1 Cu1 Cl1 111.26(8) . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Cu1 132.8(2) . . ?
C5 N1 Cu1 110.1(2) . . ?
C12 N2 C8 118.6(3) . . ?
C12 N2 Cu1 125.7(3) . . ?
C8 N2 Cu1 115.5(2) . . ?
C13 N3 C17 118.2(3) . . ?
C13 N3 Cu1 127.9(3) . . ?
C17 N3 Cu1 114.0(2) . . ?
C24 N4 C20 117.8(3) . . ?
C24 N4 Cu1 130.6(3) . . ?
C20 N4 Cu1 111.5(2) . . ?
O6 N5 O5 124.1(3) . . ?
O6 N5 C28 118.1(3) . . ?
O5 N5 C28 117.7(3) . . ?
O12 N6 O11 124.0(4) . . ?
O12 N6 C36 118.1(4) . . ?
O11 N6 C36 117.9(3) . . ?
N1 C1 C2 123.4(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 119.4(4) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C6 119.6(3) . . ?
C3 C4 C6 123.2(4) . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 C8 116.6(3) . . ?
C4 C5 C8 119.6(3) . . ?
C7 C6 C4 120.9(4) . . ?
C6 C7 C9 121.3(3) . . ?
N2 C8 C9 122.4(3) . . ?
N2 C8 C5 117.9(3) . . ?
C9 C8 C5 119.7(3) . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 C7 123.7(3) . . ?
C8 C9 C7 119.1(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 119.8(4) . . ?
N2 C12 C11 122.2(4) . . ?
N3 C13 C14 122.2(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 119.6(4) . . ?
C17 C16 C15 116.6(4) . . ?
C17 C16 C18 119.0(3) . . ?
C15 C16 C18 124.3(3) . . ?
N3 C17 C16 123.2(3) . . ?
N3 C17 C20 117.2(3) . . ?
C16 C17 C20 119.6(3) . . ?
C19 C18 C16 121.6(3) . . ?
C18 C19 C21 120.9(4) . . ?
N4 C20 C21 123.5(3) . . ?
N4 C20 C17 116.2(3) . . ?
C21 C20 C17 120.3(3) . . ?
C20 C21 C22 116.6(3) . . ?
C20 C21 C19 118.6(3) . . ?
C22 C21 C19 124.8(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 120.2(4) . . ?
N4 C24 C23 122.4(4) . . ?
O1 C25 O2 122.8(3) . . ?
O1 C25 C26 117.0(3) . . ?
O2 C25 C26 120.1(3) . . ?
C27 C26 C31 118.3(3) . . ?
C27 C26 C25 112.7(3) . . ?
C31 C26 C25 129.0(3) . . ?
C28 C27 C26 120.8(3) . . ?
C27 C28 C29 122.5(3) . . ?
C27 C28 N5 118.1(3) . . ?
C29 C28 N5 119.4(3) . . ?
C28 C29 C30 117.1(3) . . ?
C29 C30 C31 122.6(3) . . ?
C30 C31 C26 118.7(3) . . ?
C30 C31 C32 113.3(3) . . ?
C26 C31 C32 128.0(3) . . ?
O4 C32 O3 122.0(3) . . ?
O4 C32 C31 118.5(3) . . ?
O3 C32 C31 119.5(3) . . ?
O8 C33 O7 125.4(4) . . ?
O8 C33 C34 122.2(3) . . ?
O7 C33 C34 112.4(3) . . ?
C35 C34 C39 119.6(3) . . ?
C35 C34 C33 119.9(3) . . ?
C39 C34 C33 120.4(3) . . ?
C34 C35 C36 118.6(3) . . ?
C37 C36 C35 123.1(4) . . ?
C37 C36 N6 118.4(4) . . ?
C35 C36 N6 118.5(4) . . ?
C36 C37 C38 117.8(4) . . ?
C37 C38 C39 121.2(4) . . ?
C38 C39 C34 119.5(3) . . ?
C38 C39 C40 117.4(3) . . ?
C34 C39 C40 123.0(3) . . ?
O10 C40 O9 126.4(4) . . ?
O10 C40 C39 121.6(4) . . ?
O9 C40 C39 111.8(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
Cu1 N3 1.999(3) . ?
Cu1 N2 2.004(3) . ?
Cu1 N4 2.083(3) . ?
Cu1 N1 2.181(3) . ?
Cu1 Cl1 2.2716(12) . ?
N1 C1 1.333(4) . ?
N1 C5 1.365(4) . ?
N2 C12 1.333(5) . ?
N2 C8 1.356(5) . ?
N3 C13 1.326(5) . ?
N3 C17 1.358(5) . ?
N4 C24 1.327(5) . ?
N4 C20 1.364(4) . ?
N5 O6 1.214(4) . ?
N5 O5 1.221(4) . ?
N5 C28 1.475(4) . ?
N6 O12 1.222(4) . ?
N6 O11 1.228(5) . ?
N6 C36 1.469(5) . ?
O1 C25 1.230(5) . ?
O2 C25 1.272(4) . ?
O3 C32 1.272(5) . ?
O4 C32 1.217(5) . ?
O7 C33 1.305(4) . ?
O8 C33 1.188(4) . ?
O9 C40 1.307(5) . ?
O10 C40 1.214(5) . ?
C1 C2 1.400(6) . ?
C2 C3 1.368(5) . ?
C3 C4 1.413(5) . ?
C4 C5 1.394(5) . ?
C4 C6 1.435(5) . ?
C5 C8 1.440(5) . ?
C6 C7 1.353(5) . ?
C7 C9 1.425(6) . ?
C8 C9 1.413(5) . ?
C9 C10 1.404(5) . ?
C10 C11 1.362(6) . ?
C11 C12 1.399(5) . ?
C13 C14 1.391(6) . ?
C14 C15 1.357(6) . ?
C15 C16 1.407(6) . ?
C16 C17 1.403(5) . ?
C16 C18 1.425(6) . ?
C17 C20 1.430(5) . ?
C18 C19 1.348(6) . ?
C19 C21 1.435(5) . ?
C20 C21 1.404(5) . ?
C21 C22 1.407(6) . ?
C22 C23 1.364(6) . ?
C23 C24 1.391(6) . ?
C25 C26 1.530(5) . ?
C26 C27 1.392(5) . ?
C26 C31 1.413(5) . ?
C27 C28 1.370(5) . ?
C28 C29 1.377(5) . ?
C29 C30 1.382(5) . ?
C30 C31 1.400(5) . ?
C31 C32 1.536(5) . ?
C33 C34 1.508(5) . ?
C34 C35 1.382(5) . ?
C34 C39 1.401(5) . ?
C35 C36 1.391(5) . ?
C36 C37 1.364(6) . ?
C37 C38 1.386(6) . ?
C38 C39 1.391(5) . ?
C39 C40 1.501(5) . ?
